
 Dynorphin B

227229  0  0  0  0  0  0  0  0999 V2000
   -0.0620   -4.7075  -11.5258 C   0  0  0  0  0
   -0.4907   -4.3296  -10.1042 C   0  0  0  0  0
   -0.3246   -5.5351   -9.1825 C   0  0  0  0  0
    0.3033   -3.0903   -9.6409 C   0  0  0  0  0
   -0.1265   -2.5058   -8.2802 C   0  0  0  0  0
    0.8691   -2.9354   -7.1734 C   0  0  0  0  0
    1.0196   -4.1093   -6.8476 O   0  0  0  0  0
    1.6285   -1.9178   -6.6434 N   0  0  0  0  0
    2.5704   -2.1513   -5.5441 C   0  0  0  0  0
    3.7782   -1.2122   -5.6798 C   0  0  0  0  0
    4.8117   -1.6819   -6.7157 C   0  0  0  0  0
    4.3094   -1.6212   -8.1572 C   0  0  0  0  0
    5.4075   -1.8768   -9.0845 N   0  0  0  0  0
    5.5998   -3.0611   -9.5256 C   0  0  0  0  0
    4.9525   -4.2149   -9.2510 N   0  0  0  0  0
    6.5781   -3.2823  -10.4302 N   0  0  0  0  0
    1.7817   -1.8157   -4.2675 C   0  0  0  0  0
    1.0654   -0.8056   -4.2278 O   0  0  0  0  0
    1.8375   -2.5805   -3.1461 N   0  0  0  0  0
    2.3385   -3.9388   -2.8998 C   0  0  0  0  0
    1.7021   -5.0036   -3.8063 C   0  0  0  0  0
    1.7727   -6.4198   -3.2247 C   0  0  0  0  0
    0.9656   -7.4136   -4.0593 C   0  0  0  0  0
    1.2333   -8.7715   -3.5951 N   0  0  0  0  0
    0.5847   -9.2589   -2.6084 C   0  0  0  0  0
   -0.3771   -8.7114   -1.8359 N   0  0  0  0  0
    0.8532  -10.5133   -2.1876 N   0  0  0  0  0
    3.8809   -4.0145   -2.8700 C   0  0  0  0  0
    4.6063   -3.3209   -3.5749 O   0  0  0  0  0
    4.3782   -4.9692   -2.0159 N   0  0  0  0  0
    5.8103   -5.1872   -1.8016 C   0  0  0  0  0
    6.2637   -4.3880   -0.5739 C   0  0  0  0  0
    7.7754   -4.4483   -0.3723 C   0  0  0  0  0
    8.1824   -3.7200    0.8852 C   0  0  0  0  0
    8.7400   -2.6298    0.8885 O   0  0  0  0  0
    7.8699   -4.3557    2.0489 N   0  0  0  0  0
    5.9083   -6.7017   -1.5672 C   0  0  0  0  0
    5.5937   -7.1934   -0.4762 O   0  0  0  0  0
    6.1546   -7.5715   -2.5857 N   0  0  0  0  0
    6.7477   -7.3663   -3.9138 C   0  0  0  0  0
    5.9621   -6.4762   -4.8945 C   0  0  0  0  0
    6.5502   -6.4879   -6.2914 C   0  0  0  0  0
    6.3812   -7.5941   -7.1344 C   0  0  0  0  0
    7.0174   -7.6387   -8.3769 C   0  0  0  0  0
    7.8237   -6.5797   -8.7893 C   0  0  0  0  0
    7.9838   -5.4673   -7.9664 C   0  0  0  0  0
    7.3461   -5.4177   -6.7262 C   0  0  0  0  0
    8.2148   -6.9204   -3.7451 C   0  0  0  0  0
    8.5693   -6.0397   -2.9624 O   0  0  0  0  0
    9.1263   -7.4655   -4.6038 N   0  0  0  0  0
    9.8120   -8.7369   -4.2869 C   0  0  0  0  0
    8.8713   -9.9403   -4.1532 C   0  0  0  0  0
    9.5862  -11.2063   -3.6684 C   0  0  0  0  0
    8.5808  -12.3213   -3.3641 C   0  0  0  0  0
    9.2672  -13.5442   -2.7588 C   0  0  0  0  0
    8.2751  -14.5642   -2.4351 N   0  0  0  0  0
   10.7811   -8.8666   -5.4692 C   0  0  0  0  0
   10.4891   -9.4604   -6.5100 O   0  0  0  0  0
   11.9136   -8.0839   -5.4884 N   0  0  0  0  0
   12.9638   -8.0274   -4.4415 C   0  0  0  0  0
   12.5846   -7.1793   -3.1951 C   0  0  0  0  0
   12.6678   -7.9108   -1.8523 C   0  0  0  0  0
   13.4552   -5.9158   -3.1058 C   0  0  0  0  0
   13.4218   -9.4829   -4.1950 C   0  0  0  0  0
   12.6289  -10.3143   -3.7336 O   0  0  0  0  0
   14.6491   -9.9659   -4.5069 N   0  0  0  0  0
   15.8712   -9.4549   -5.1515 C   0  0  0  0  0
   15.8558   -9.4198   -6.7042 C   0  0  0  0  0
   14.6567   -8.7447   -7.3532 C   0  0  0  0  0
   17.1387   -8.8176   -7.2916 C   0  0  0  0  0
   16.4246   -8.2038   -4.4536 C   0  0  0  0  0
   16.0032   -7.0784   -4.7340 O   0  0  0  0  0
   17.3429   -8.2635   -3.4530 N   0  0  0  0  0
   18.2218   -9.3139   -2.9036 C   0  0  0  0  0
   17.6025  -10.3634   -1.9517 C   0  0  0  0  0
   16.9689  -11.6044   -2.5586 C   0  0  0  0  0
   18.6221  -10.8430   -1.0583 O   0  0  0  0  0
   19.1995   -9.8845   -3.9349 C   0  0  0  0  0
   18.9197  -10.5256   -4.9348 O   0  0  0  0  0
   20.4768   -9.5073   -3.7152 O   0  0  0  0  0
   -0.1658   -1.0387   -8.3925 N   0  0  0  0  0
   -1.1894   -0.1485   -8.3381 C   0  0  0  0  0
   -0.9125    1.0380   -8.5390 O   0  0  0  0  0
   -2.6445   -0.5580   -8.0573 C   0  0  0  0  0
   -3.2308   -1.4431   -9.1672 C   0  0  0  0  0
   -4.7380   -1.5274   -9.0789 C   0  0  0  0  0
   -5.5400   -0.5448   -9.6746 C   0  0  0  0  0
   -6.9286   -0.5982   -9.5497 C   0  0  0  0  0
   -7.5273   -1.6305   -8.8301 C   0  0  0  0  0
   -6.7394   -2.6131   -8.2358 C   0  0  0  0  0
   -5.3506   -2.5630   -8.3590 C   0  0  0  0  0
   -2.7791   -1.1458   -6.7207 N   0  0  0  0  0
   -3.1151   -0.5158   -5.5549 C   0  0  0  0  0
   -3.2728   -1.1977   -4.5403 O   0  0  0  0  0
   -3.3953    0.9871   -5.5595 C   0  0  0  0  0
   -4.7741    1.2286   -5.9630 N   0  0  0  0  0
   -5.8207    1.7139   -5.2399 C   0  0  0  0  0
   -6.9368    1.7065   -5.7645 O   0  0  0  0  0
   -5.5983    2.2421   -3.8184 C   0  0  0  0  0
   -6.4366    3.4067   -3.5862 N   0  0  0  0  0
   -7.6606    3.5341   -3.0105 C   0  0  0  0  0
   -8.2306    4.6228   -3.1553 O   0  0  0  0  0
   -8.3436    2.4048   -2.2186 C   0  0  0  0  0
   -8.8261    1.2691   -3.1354 C   0  0  0  0  0
   -9.9232    0.4427   -2.4988 C   0  0  0  0  0
  -11.2591    0.8652   -2.5802 C   0  0  0  0  0
  -12.2758    0.1292   -1.9682 C   0  0  0  0  0
  -11.9546   -1.0296   -1.2700 C   0  0  0  0  0
  -10.6377   -1.4638   -1.1788 C   0  0  0  0  0
   -9.6216   -0.7301   -1.7932 C   0  0  0  0  0
  -12.9144   -1.7754   -0.6520 O   0  0  0  0  0
   -7.5014    1.9527   -1.0837 N   0  0  0  0  0
   -0.2290   -3.8742  -12.2168 H   0  0  0  0  0
   -0.6388   -5.5627  -11.8932 H   0  0  0  0  0
    1.0003   -4.9721  -11.5633 H   0  0  0  0  0
   -1.5558   -4.0739  -10.1404 H   0  0  0  0  0
    0.7321   -5.7860   -9.0419 H   0  0  0  0  0
   -0.8250   -6.4158   -9.5997 H   0  0  0  0  0
   -0.7736   -5.3478   -8.2029 H   0  0  0  0  0
    0.1771   -2.3212  -10.4158 H   0  0  0  0  0
    1.3754   -3.3282   -9.6297 H   0  0  0  0  0
   -1.1073   -2.8686   -7.9751 H   0  0  0  0  0
    1.1885   -1.0010   -6.6384 H   0  0  0  0  0
    2.8925   -3.1911   -5.5509 H   0  0  0  0  0
    4.2869   -1.1246   -4.7126 H   0  0  0  0  0
    3.4468   -0.1961   -5.9319 H   0  0  0  0  0
    5.1414   -2.7003   -6.4766 H   0  0  0  0  0
    5.7006   -1.0444   -6.6238 H   0  0  0  0  0
    3.9212   -0.6182   -8.3688 H   0  0  0  0  0
    3.4781   -2.3092   -8.3284 H   0  0  0  0  0
    4.4142   -4.1914   -8.3933 H   0  0  0  0  0
    5.5914   -5.0038   -9.2116 H   0  0  0  0  0
    6.9367   -2.3950  -10.7683 H   0  0  0  0  0
    6.2655   -3.8652  -11.1962 H   0  0  0  0  0
    1.2550   -2.1861   -2.4170 H   0  0  0  0  0
    2.0056   -4.1344   -1.8708 H   0  0  0  0  0
    2.2014   -5.0229   -4.7789 H   0  0  0  0  0
    0.6506   -4.7453   -3.9833 H   0  0  0  0  0
    1.4046   -6.4207   -2.1922 H   0  0  0  0  0
    2.8150   -6.7565   -3.1922 H   0  0  0  0  0
    1.2777   -7.3527   -5.1084 H   0  0  0  0  0
   -0.1028   -7.1703   -4.0477 H   0  0  0  0  0
   -0.8175   -7.8898   -2.2274 H   0  0  0  0  0
   -1.0726   -9.3929   -1.5523 H   0  0  0  0  0
    1.6741  -10.8695   -2.6680 H   0  0  0  0  0
    0.9782  -10.5678   -1.1841 H   0  0  0  0  0
    3.7505   -5.4831   -1.4063 H   0  0  0  0  0
    6.3761   -4.8589   -2.6707 H   0  0  0  0  0
    5.7454   -4.7433    0.3259 H   0  0  0  0  0
    5.9653   -3.3373   -0.6889 H   0  0  0  0  0
    8.2957   -3.9857   -1.2183 H   0  0  0  0  0
    8.1271   -5.4833   -0.2958 H   0  0  0  0  0
    7.4706   -5.2837    2.0774 H   0  0  0  0  0
    8.1433   -3.9110    2.9147 H   0  0  0  0  0
    6.1479   -8.5288   -2.2542 H   0  0  0  0  0
    6.7488   -8.3687   -4.3526 H   0  0  0  0  0
    5.9214   -5.4394   -4.5595 H   0  0  0  0  0
    4.9187   -6.8130   -4.9475 H   0  0  0  0  0
    5.7750   -8.4415   -6.8214 H   0  0  0  0  0
    6.9004   -8.5110   -9.0151 H   0  0  0  0  0
    8.3299   -6.6203   -9.7502 H   0  0  0  0  0
    8.6018   -4.6335   -8.2914 H   0  0  0  0  0
    7.4938   -4.5436   -6.0937 H   0  0  0  0  0
    9.8475   -6.7656   -4.7473 H   0  0  0  0  0
   10.3401   -8.6026   -3.3445 H   0  0  0  0  0
    8.3556  -10.1417   -5.0999 H   0  0  0  0  0
    8.1020   -9.7094   -3.4097 H   0  0  0  0  0
   10.1525  -10.9767   -2.7577 H   0  0  0  0  0
   10.3002  -11.5516   -4.4242 H   0  0  0  0  0
    8.0573  -12.6013   -4.2868 H   0  0  0  0  0
    7.8220  -11.9471   -2.6646 H   0  0  0  0  0
    9.7977  -13.2636   -1.8425 H   0  0  0  0  0
   10.0019  -13.9560   -3.4588 H   0  0  0  0  0
    7.8081  -14.8688   -3.2884 H   0  0  0  0  0
    8.7477  -15.3863   -2.0611 H   0  0  0  0  0
   12.2940   -8.1317   -6.4242 H   0  0  0  0  0
   13.7689   -7.5108   -4.9565 H   0  0  0  0  0
   11.5630   -6.8042   -3.3077 H   0  0  0  0  0
   13.6820   -8.2729   -1.6540 H   0  0  0  0  0
   11.9809   -8.7599   -1.8077 H   0  0  0  0  0
   12.3911   -7.2376   -1.0324 H   0  0  0  0  0
   14.4934   -6.1629   -2.8648 H   0  0  0  0  0
   13.0856   -5.2482   -2.3190 H   0  0  0  0  0
   13.4375   -5.3560   -4.0466 H   0  0  0  0  0
   14.6314  -10.9735   -4.3965 H   0  0  0  0  0
   16.5880  -10.2453   -4.9242 H   0  0  0  0  0
   15.8205  -10.4678   -7.0353 H   0  0  0  0  0
   14.5427   -7.7084   -7.0263 H   0  0  0  0  0
   13.7485   -9.3116   -7.1403 H   0  0  0  0  0
   14.7598   -8.7304   -8.4445 H   0  0  0  0  0
   17.2203   -7.7470   -7.0777 H   0  0  0  0  0
   17.1554   -8.9358   -8.3809 H   0  0  0  0  0
   18.0286   -9.3150   -6.9016 H   0  0  0  0  0
   17.5610   -7.3244   -3.1359 H   0  0  0  0  0
   18.8676   -8.7150   -2.2417 H   0  0  0  0  0
   16.8495   -9.8755   -1.3203 H   0  0  0  0  0
   17.5589  -12.0238   -3.3764 H   0  0  0  0  0
   15.9642  -11.3961   -2.9151 H   0  0  0  0  0
   16.8776  -12.3981   -1.8078 H   0  0  0  0  0
   18.7726  -10.1667   -0.3740 H   0  0  0  0  0
   20.9783   -9.8820   -4.4704 H   0  0  0  0  0
    0.7142   -0.5917   -8.6348 H   0  0  0  0  0
   -3.2071    0.3817   -8.0670 H   0  0  0  0  0
   -2.8310   -2.4592   -9.1277 H   0  0  0  0  0
   -2.9502   -1.0519  -10.1536 H   0  0  0  0  0
   -5.0927    0.2714  -10.2381 H   0  0  0  0  0
   -7.5471    0.1692  -10.0089 H   0  0  0  0  0
   -8.6091   -1.6659   -8.7281 H   0  0  0  0  0
   -7.2074   -3.4154   -7.6713 H   0  0  0  0  0
   -4.7542   -3.3356   -7.8794 H   0  0  0  0  0
   -2.6373   -2.1404   -6.6007 H   0  0  0  0  0
   -2.7341    1.5087   -6.2560 H   0  0  0  0  0
   -3.1873    1.3719   -4.5600 H   0  0  0  0  0
   -5.0740    0.8642   -6.8618 H   0  0  0  0  0
   -4.5746    2.5910   -3.6810 H   0  0  0  0  0
   -5.8085    1.4383   -3.1154 H   0  0  0  0  0
   -6.1985    4.2405   -4.1088 H   0  0  0  0  0
   -9.2207    2.8845   -1.7616 H   0  0  0  0  0
   -7.9983    0.6080   -3.4174 H   0  0  0  0  0
   -9.2038    1.6813   -4.0804 H   0  0  0  0  0
  -11.5135    1.7750   -3.1214 H   0  0  0  0  0
  -13.3012    0.4762   -2.0456 H   0  0  0  0  0
  -10.4032   -2.3711   -0.6298 H   0  0  0  0  0
   -8.5954   -1.0804   -1.7153 H   0  0  0  0  0
  -13.7749   -1.3493   -0.7979 H   0  0  0  0  0
   -6.8819    1.2079   -1.3892 H   0  0  0  0  0
   -8.1219    1.5138   -0.4007 H   0  0  0  0  0
  1  2  1  0  0  0
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  1115  1  0  0  0
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M  END

>  <Chemical Name>
Dynorphin B

>  <PubChem CID>
25075991

>  <Formula>
C74H115N21O17

>  <Molecular Weight>
1570.864000

>  <IUPAC Name>
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

>  <XlogP>
-3.6

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O

>  <InChI Std. ID>
InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48+,49+,50+,51+,52+,53+,54+,55+,59+,60+,61+/m1/s1

>  <InChI Key>
AGTSSZRZBSNTGQ-ITZCFHCWSA-N

