
 Ac-YK[CEHdFRWC]-NH2

171176  0  0  0  0  0  0  0  0999 V2000
    5.2556    5.8991    4.5276 C   0  0  0  0  0
    5.9811    5.8537    3.2165 C   0  0  0  0  0
    6.2294    4.7821    2.6638 O   0  0  0  0  0
    6.3483    6.9960    2.5819 N   0  0  0  0  0
    6.3040    8.4182    2.9719 C   0  0  0  0  0
    4.9433    8.8877    3.5264 C   0  0  0  0  0
    4.8137   10.3959    3.5831 C   0  0  0  0  0
    4.3211   11.1139    2.4853 C   0  0  0  0  0
    4.2788   12.5105    2.5170 C   0  0  0  0  0
    4.7335   13.1922    3.6399 C   0  0  0  0  0
    5.2006   12.4982    4.7492 C   0  0  0  0  0
    5.2367   11.1017    4.7205 C   0  0  0  0  0
    4.7179   14.5570    3.6106 O   0  0  0  0  0
    7.4543    8.7281    3.9540 C   0  0  0  0  0
    7.3496    8.4824    5.1617 O   0  0  0  0  0
    8.6685    9.1939    3.5412 N   0  0  0  0  0
    9.2534    9.4670    2.2174 C   0  0  0  0  0
    9.2034    8.2341    1.3014 C   0  0  0  0  0
   10.3460    8.1741    0.2849 C   0  0  0  0  0
   10.3249    6.8605   -0.5023 C   0  0  0  0  0
   11.4458    6.8199   -1.5399 C   0  0  0  0  0
   11.3989    5.5733   -2.2890 N   0  0  0  0  0
    8.6327   10.7230    1.5638 C   0  0  0  0  0
    7.4423   11.0100    1.6859 O   0  0  0  0  0
    9.3512   11.5328    0.7408 N   0  0  0  0  0
   10.8074   11.6926    0.6051 C   0  0  0  0  0
   11.1230   12.1695   -0.8217 C   0  0  0  0  0
   12.8936   12.2522   -1.2739 S   0  0  0  0  0
   13.3327   10.3686   -1.9693 S   0  0  0  0  0
   14.0904    9.4985   -0.5398 C   0  0  0  0  0
   15.3216   10.2018    0.0453 C   0  0  0  0  0
   15.1325   10.4759    1.4771 N   0  0  0  0  0
   15.6279   11.6301    2.0478 C   0  0  0  0  0
   16.2031   12.4823    1.3679 O   0  0  0  0  0
   15.5109   11.7174    3.5931 C   0  0  0  0  0
   15.9094   13.0775    3.9625 N   0  0  0  0  0
   17.2418   13.3807    4.1902 C   0  0  0  0  0
   18.1005   12.5122    4.3328 O   0  0  0  0  0
   17.5857   14.8830    4.0195 C   0  0  0  0  0
   16.4282   15.7530    4.2484 N   0  0  0  0  0
   15.9487   16.1162    5.4827 C   0  0  0  0  0
   16.5384   15.8491    6.5274 O   0  0  0  0  0
   14.5222   16.7390    5.4962 C   0  0  0  0  0
   14.1002   17.4794    4.2891 N   0  0  0  0  0
   13.7233   16.8212    3.1354 C   0  0  0  0  0
   14.1404   15.6943    2.8829 O   0  0  0  0  0
   12.7918   17.6288    2.2053 C   0  0  0  0  0
   12.1652   16.8254    1.1464 N   0  0  0  0  0
   11.2420   15.8304    1.2292 C   0  0  0  0  0
   10.5565   15.6116    0.2211 O   0  0  0  0  0
   11.0322   14.9868    2.5079 C   0  0  0  0  0
   10.4764   13.7041    2.0508 N   0  0  0  0  0
   11.3480   12.7134    1.6310 C   0  0  0  0  0
   12.5351   12.7122    1.9488 O   0  0  0  0  0
   10.1447   15.6723    3.5488 C   0  0  0  0  0
    8.7494   16.0410    3.0538 C   0  0  0  0  0
    8.0172   16.8380    4.0959 C   0  0  0  0  0
    7.1184   16.4338    4.8152 O   0  0  0  0  0
    8.4778   18.1009    4.1896 O   0  0  0  0  0
   13.6392   18.7678    1.5908 C   0  0  0  0  0
   12.8195   19.7800    0.8626 C   0  0  0  0  0
   11.7786   20.5904    1.2652 C   0  0  0  0  0
   11.3501   21.3821    0.2358 N   0  0  0  0  0
   12.1192   21.0798   -0.7834 C   0  0  0  0  0
   13.0296   20.1163   -0.4542 N   0  0  0  0  0
   14.3971   17.6294    6.7548 C   0  0  0  0  0
   13.0061   18.1941    6.9538 C   0  0  0  0  0
   11.9607   17.3667    7.3849 C   0  0  0  0  0
   10.6754   17.8832    7.5553 C   0  0  0  0  0
   10.4224   19.2281    7.2928 C   0  0  0  0  0
   11.4543   20.0593    6.8618 C   0  0  0  0  0
   12.7424   19.5477    6.6981 C   0  0  0  0  0
   18.8684   15.2760    4.7620 C   0  0  0  0  0
   19.2857   16.7154    4.4597 C   0  0  0  0  0
   20.5720   17.0944    5.1867 C   0  0  0  0  0
   20.9180   18.4738    4.8536 N   0  0  0  0  0
   20.4711   19.4280    5.5775 C   0  0  0  0  0
   19.6703   19.4030    6.6647 N   0  0  0  0  0
   20.8018   20.7023    5.2780 N   0  0  0  0  0
   14.0982   11.3993    4.1054 C   0  0  0  0  0
   14.0894   10.8273    5.4917 C   0  0  0  0  0
   14.2267    9.4958    5.8349 C   0  0  0  0  0
   14.1570    9.3963    7.1996 N   0  0  0  0  0
   13.9611   10.6370    7.7585 C   0  0  0  0  0
   13.8242   11.0130    9.1002 C   0  0  0  0  0
   13.6488   12.3719    9.3780 C   0  0  0  0  0
   13.6121   13.3148    8.3549 C   0  0  0  0  0
   13.7428   12.9192    7.0199 C   0  0  0  0  0
   13.9227   11.5557    6.7115 C   0  0  0  0  0
   16.5661    9.3023   -0.0058 C   0  0  0  0  0
   16.5327    8.0837    0.0890 O   0  0  0  0  0
   17.7576    9.9771    0.0086 N   0  0  0  0  0
    5.7763    6.5290    5.2484 H   0  0  0  0  0
    5.2097    4.8888    4.9452 H   0  0  0  0  0
    4.2317    6.2481    4.3719 H   0  0  0  0  0
    6.8218    6.7830    1.7137 H   0  0  0  0  0
    6.4770    8.9427    2.0332 H   0  0  0  0  0
    4.7618    8.5005    4.5351 H   0  0  0  0  0
    4.1325    8.4865    2.9036 H   0  0  0  0  0
    3.9934   10.5957    1.5870 H   0  0  0  0  0
    3.9133   13.0638    1.6571 H   0  0  0  0  0
    5.5450   13.0205    5.6359 H   0  0  0  0  0
    5.6167   10.5650    5.5890 H   0  0  0  0  0
    5.1918   14.8956    4.3929 H   0  0  0  0  0
    9.2833    9.3252    4.3364 H   0  0  0  0  0
   10.2982    9.6972    2.4543 H   0  0  0  0  0
    8.2556    8.2083    0.7531 H   0  0  0  0  0
    9.2489    7.3256    1.9155 H   0  0  0  0  0
   11.3051    8.2641    0.8071 H   0  0  0  0  0
   10.2636    9.0114   -0.4151 H   0  0  0  0  0
    9.3537    6.7488   -1.0001 H   0  0  0  0  0
   10.4315    6.0180    0.1923 H   0  0  0  0  0
   12.4198    6.9095   -1.0474 H   0  0  0  0  0
   11.3424    7.6581   -2.2366 H   0  0  0  0  0
   11.5406    4.7832   -1.6607 H   0  0  0  0  0
   12.1707    5.5467   -2.9547 H   0  0  0  0  0
    8.7646   12.2749    0.3714 H   0  0  0  0  0
   11.2852   10.7359    0.8199 H   0  0  0  0  0
   10.7251   13.1805   -0.9626 H   0  0  0  0  0
   10.6066   11.5409   -1.5568 H   0  0  0  0  0
   14.3361    8.5001   -0.9150 H   0  0  0  0  0
   13.3061    9.3686    0.2127 H   0  0  0  0  0
   15.5550   11.1297   -0.4872 H   0  0  0  0  0
   15.0189    9.6703    2.0819 H   0  0  0  0  0
   16.2391   11.0009    3.9942 H   0  0  0  0  0
   15.3531   13.8152    3.5414 H   0  0  0  0  0
   17.7865   14.9896    2.9438 H   0  0  0  0  0
   15.7735   15.8120    3.4740 H   0  0  0  0  0
   13.8302   15.8919    5.5845 H   0  0  0  0  0
   13.6190   18.3517    4.4765 H   0  0  0  0  0
   11.9784   18.0372    2.8160 H   0  0  0  0  0
   12.0789   17.2831    0.2454 H   0  0  0  0  0
   11.9967   14.7790    2.9688 H   0  0  0  0  0
    9.6044   13.7741    1.5405 H   0  0  0  0  0
   10.0434   15.0133    4.4209 H   0  0  0  0  0
   10.6501   16.5722    3.9169 H   0  0  0  0  0
    8.1572   15.1449    2.8391 H   0  0  0  0  0
    8.7772   16.6366    2.1352 H   0  0  0  0  0
    7.9199   18.5241    4.8741 H   0  0  0  0  0
   14.2026   19.2974    2.3695 H   0  0  0  0  0
   14.3889   18.3381    0.9126 H   0  0  0  0  0
   11.3125   20.6502    2.2410 H   0  0  0  0  0
   12.0682   21.5211   -1.7706 H   0  0  0  0  0
   13.7327   19.7377   -1.0753 H   0  0  0  0  0
   15.1211   18.4534    6.6916 H   0  0  0  0  0
   14.6656   17.0672    7.6588 H   0  0  0  0  0
   12.1402   16.3177    7.6084 H   0  0  0  0  0
    9.8741   17.2379    7.9093 H   0  0  0  0  0
    9.4251   19.6330    7.4427 H   0  0  0  0  0
   11.2580   21.1121    6.6704 H   0  0  0  0  0
   13.5379   20.2190    6.3813 H   0  0  0  0  0
   18.7533   15.1346    5.8423 H   0  0  0  0  0
   19.6807   14.6013    4.4610 H   0  0  0  0  0
   18.4876   17.4087    4.7494 H   0  0  0  0  0
   19.4278   16.8391    3.3790 H   0  0  0  0  0
   21.3905   16.4480    4.8504 H   0  0  0  0  0
   20.4843   16.9336    6.2676 H   0  0  0  0  0
   19.1891   18.5240    6.8147 H   0  0  0  0  0
   19.0256   20.1830    6.6890 H   0  0  0  0  0
   21.1207   21.2113    6.0928 H   0  0  0  0  0
   21.5216   20.6998    4.5613 H   0  0  0  0  0
   13.5800   10.6844    3.4559 H   0  0  0  0  0
   13.4845   12.3075    4.1074 H   0  0  0  0  0
   14.3763    8.6107    5.2316 H   0  0  0  0  0
   14.2394    8.5390    7.7284 H   0  0  0  0  0
   13.8611   10.2820    9.9015 H   0  0  0  0  0
   13.5497   12.6963   10.4109 H   0  0  0  0  0
   13.4928   14.3665    8.5973 H   0  0  0  0  0
   13.7217   13.6546    6.2245 H   0  0  0  0  0
   18.6037    9.4373    0.1373 H   0  0  0  0  0
   17.7853   10.9623    0.2616 H   0  0  0  0  0
  1  2  1  0  0  0
  1 93  1  0  0  0
  1 94  1  0  0  0
  1 95  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 96  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 97  1  0  0  0
  6  7  1  0  0  0
  6 98  1  0  0  0
  6 99  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
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 92170  1  0  0  0
 92171  1  0  0  0
M  END

>  <Chemical Name>
Ac-YK[CEHdFRWC]-NH2

>  <PubChem CID>
44400400

>  <Formula>
C60H79N17O13S2

>  <Molecular Weight>
1310.518000

>  <IUPAC Name>
3-[(4S,7R,10S,13S,16S,19R,22S)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CCC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

>  <InChI Std. ID>
InChI=1S/C60H79N17O13S2/c1-33(78)69-44(25-35-16-18-38(79)19-17-35)55(86)70-41(14-7-8-22-61)53(84)77-49-31-92-91-30-48(51(62)82)76-57(88)46(26-36-28-67-40-13-6-5-12-39(36)40)74-52(83)42(15-9-23-66-60(63)64)71-56(87)45(24-34-10-3-2-4-11-34)73-58(89)47(27-37-29-65-32-68-37)75-54(85)43(72-59(49)90)20-21-50(80)81/h2-6,10-13,16-19,28-29,32,41-49,67,79H,7-9,14-15,20-27,30-31,61H2,1H3,(H2,62,82)(H,65,68)(H,69,78)(H,70,86)(H,71,87)(H,72,90)(H,73,89)(H,74,83)(H,75,85)(H,76,88)(H,77,84)(H,80,81)(H4,63,64,66)/t41-,42-,43+,44-,45-,46+,47-,48+,49+/m0/s1

>  <InChI Key>
ASUAOIWGQADQOH-PYPSSTHSSA-N

