
 Neurokinin B

163165  0  0  0  0  0  0  0  0999 V2000
    9.5342    9.4850   -8.7822 C   0  0  0  0  0
   10.1665    8.2619   -8.1123 C   0  0  0  0  0
    9.6751    6.9883   -8.8026 C   0  0  0  0  0
   11.7064    8.3844   -8.1480 C   0  0  0  0  0
   12.4315    7.3226   -7.3054 C   0  0  0  0  0
   13.0154    6.1639   -8.1442 C   0  0  0  0  0
   12.4457    5.0653   -8.1229 O   0  0  0  0  0
   14.0931    6.2490   -8.9642 N   0  0  0  0  0
   15.1263    7.2652   -9.2212 C   0  0  0  0  0
   14.6059    8.6154   -9.7184 C   0  0  0  0  0
   15.6925    9.4454  -10.4091 C   0  0  0  0  0
   14.9636   10.9965  -11.0298 S   0  0  0  0  0
   16.4755   11.7763  -11.6462 C   0  0  0  0  0
   16.0998    7.3571   -8.0334 C   0  0  0  0  0
   16.5456    8.4154   -7.6057 O   0  0  0  0  0
   16.5527    6.1616   -7.5515 N   0  0  0  0  0
   13.4310    7.9167   -6.4194 N   0  0  0  0  0
   13.6764    7.6218   -5.1073 C   0  0  0  0  0
   14.7413    8.0000   -4.6200 O   0  0  0  0  0
   12.6770    6.7876   -4.3017 C   0  0  0  0  0
   12.9576    5.3743   -4.4469 N   0  0  0  0  0
   13.6341    4.4863   -3.6766 C   0  0  0  0  0
   13.8780    3.4032   -4.2255 O   0  0  0  0  0
   14.1558    4.7517   -2.2332 C   0  0  0  0  0
   15.7068    4.7530   -2.1317 C   0  0  0  0  0
   16.3242    3.3835   -2.4305 C   0  0  0  0  0
   16.3733    5.8251   -2.9918 C   0  0  0  0  0
   13.6287    5.8861   -1.4709 N   0  0  0  0  0
   12.5498    5.7650   -0.6199 C   0  0  0  0  0
   11.8420    4.7608   -0.5986 O   0  0  0  0  0
   12.2504    6.9931    0.2917 C   0  0  0  0  0
   11.9245    6.4637    1.7032 C   0  0  0  0  0
   11.5788    7.5526    2.6921 C   0  0  0  0  0
   10.2926    8.1068    2.7257 C   0  0  0  0  0
    9.9912    9.1374    3.6182 C   0  0  0  0  0
   10.9697    9.6221    4.4842 C   0  0  0  0  0
   12.2485    9.0712    4.4655 C   0  0  0  0  0
   12.5516    8.0390    3.5772 C   0  0  0  0  0
   13.3734    7.9546    0.3317 N   0  0  0  0  0
   13.4132    8.9370   -0.6313 C   0  0  0  0  0
   13.8930    8.6715   -1.7291 O   0  0  0  0  0
   12.7331   10.2832   -0.3201 C   0  0  0  0  0
   11.2260   10.2131   -0.5766 C   0  0  0  0  0
   10.6379   11.5853   -0.8063 C   0  0  0  0  0
   10.6877   12.1708   -2.0802 C   0  0  0  0  0
   10.1655   13.4470   -2.2916 C   0  0  0  0  0
    9.5919   14.1491   -1.2338 C   0  0  0  0  0
    9.5439   13.5781    0.0369 C   0  0  0  0  0
   10.0671   12.3025    0.2524 C   0  0  0  0  0
   13.0484   10.6278    1.0702 N   0  0  0  0  0
   14.2572   11.1227    1.4793 C   0  0  0  0  0
   14.8173   10.5637    2.4260 O   0  0  0  0  0
   14.7930   12.4696    0.9464 C   0  0  0  0  0
   15.0068   12.5752   -0.5553 C   0  0  0  0  0
   16.1323   13.5247   -0.8545 C   0  0  0  0  0
   16.6133   14.3515   -0.1005 O   0  0  0  0  0
   16.5817   13.3906   -2.1164 O   0  0  0  0  0
   13.8769   13.4923    1.4596 N   0  0  0  0  0
   13.8419   14.0314    2.7137 C   0  0  0  0  0
   12.7114   14.3129    3.1304 O   0  0  0  0  0
   15.0929   14.5328    3.4907 C   0  0  0  0  0
   16.3171   13.6155    3.5211 C   0  0  0  0  0
   17.2403   13.8665    4.6672 C   0  0  0  0  0
   17.6467   13.0471    5.6988 C   0  0  0  0  0
   18.5456   13.6869    6.5068 N   0  0  0  0  0
   18.6963   14.8810    5.9823 C   0  0  0  0  0
   17.9436   15.0316    4.8521 N   0  0  0  0  0
   15.4269   15.8509    2.9324 N   0  0  0  0  0
   14.9852   17.0926    3.2795 C   0  0  0  0  0
   15.1606   17.9902    2.4470 O   0  0  0  0  0
   14.3801   17.4345    4.6643 C   0  0  0  0  0
   13.0301   16.7782    4.9646 C   0  0  0  0  0
   12.2871   17.5115    6.0838 C   0  0  0  0  0
   10.6698   16.7242    6.3849 S   0  0  0  0  0
   10.1112   17.7669    7.7526 C   0  0  0  0  0
   15.3745   17.1691    5.7069 N   0  0  0  0  0
   16.2239   18.0422    6.3225 C   0  0  0  0  0
   17.1647   17.5693    6.9659 O   0  0  0  0  0
   16.0572   19.5684    6.2104 C   0  0  0  0  0
   16.5508   20.0749    4.8604 C   0  0  0  0  0
   17.1502   21.4350    5.0416 C   0  0  0  0  0
   16.5291   22.4752    5.1901 O   0  0  0  0  0
   18.4926   21.4196    5.1140 O   0  0  0  0  0
   14.6677   19.9782    6.5176 N   0  0  0  0  0
    9.8266   10.4052   -8.2655 H   0  0  0  0  0
    8.4411    9.4226   -8.7557 H   0  0  0  0  0
    9.8444    9.5701   -9.8293 H   0  0  0  0  0
    9.8323    8.2437   -7.0673 H   0  0  0  0  0
   10.0545    6.9208   -9.8281 H   0  0  0  0  0
    8.5810    6.9657   -8.8464 H   0  0  0  0  0
    9.9943    6.0939   -8.2609 H   0  0  0  0  0
   11.9755    9.3848   -7.7847 H   0  0  0  0  0
   12.0144    8.3300   -9.1950 H   0  0  0  0  0
   11.6879    6.8445   -6.6635 H   0  0  0  0  0
   14.2431    5.3600   -9.4298 H   0  0  0  0  0
   15.7178    6.8292  -10.0390 H   0  0  0  0  0
   14.1957    9.1948   -8.8862 H   0  0  0  0  0
   13.7980    8.4336  -10.4381 H   0  0  0  0  0
   16.1136    8.8931  -11.2552 H   0  0  0  0  0
   16.5008    9.6958   -9.7180 H   0  0  0  0  0
   16.2337   12.7639  -12.0476 H   0  0  0  0  0
   16.9137   11.1731  -12.4454 H   0  0  0  0  0
   17.2000   11.8984  -10.8367 H   0  0  0  0  0
   16.0407    5.3038   -7.7130 H   0  0  0  0  0
   17.1397    6.2015   -6.7261 H   0  0  0  0  0
   14.1825    8.4706   -6.8180 H   0  0  0  0  0
   11.6547    6.9705   -4.6409 H   0  0  0  0  0
   12.7023    7.1093   -3.2681 H   0  0  0  0  0
   12.7420    4.9632   -5.3501 H   0  0  0  0  0
   13.8136    3.8632   -1.6828 H   0  0  0  0  0
   15.9638    4.9787   -1.0863 H   0  0  0  0  0
   16.2651    3.1289   -3.4925 H   0  0  0  0  0
   15.8292    2.5946   -1.8549 H   0  0  0  0  0
   17.3845    3.3769   -2.1538 H   0  0  0  0  0
   16.1633    5.6781   -4.0556 H   0  0  0  0  0
   17.4610    5.8014   -2.8625 H   0  0  0  0  0
   16.0374    6.8243   -2.7016 H   0  0  0  0  0
   13.9918    6.8128   -1.6948 H   0  0  0  0  0
   11.3770    7.4911   -0.1425 H   0  0  0  0  0
   12.7746    5.8834    2.0876 H   0  0  0  0  0
   11.0860    5.7560    1.6617 H   0  0  0  0  0
    9.5129    7.7371    2.0632 H   0  0  0  0  0
    8.9900    9.5606    3.6447 H   0  0  0  0  0
   10.7353   10.4255    5.1787 H   0  0  0  0  0
   13.0145    9.4491    5.1389 H   0  0  0  0  0
   13.5607    7.6310    3.5732 H   0  0  0  0  0
   14.2302    7.4118    0.2910 H   0  0  0  0  0
   13.1873   11.0085   -0.9906 H   0  0  0  0  0
   10.7028    9.7293    0.2559 H   0  0  0  0  0
   11.0154    9.5969   -1.4608 H   0  0  0  0  0
   11.1315   11.6382   -2.9187 H   0  0  0  0  0
   10.2035   13.8946   -3.2817 H   0  0  0  0  0
    9.1815   15.1424   -1.3983 H   0  0  0  0  0
    9.0986   14.1284    0.8628 H   0  0  0  0  0
   10.0244   11.8762    1.2532 H   0  0  0  0  0
   12.7907    9.8707    1.7001 H   0  0  0  0  0
   15.7637   12.5726    1.4200 H   0  0  0  0  0
   14.1163   12.9437   -1.0745 H   0  0  0  0  0
   15.3020   11.5991   -0.9565 H   0  0  0  0  0
   17.2983   14.0541   -2.2087 H   0  0  0  0  0
   12.9159   13.3598    1.1498 H   0  0  0  0  0
   14.7609   14.6599    4.5234 H   0  0  0  0  0
   16.9115   13.7290    2.6072 H   0  0  0  0  0
   15.9901   12.5731    3.5917 H   0  0  0  0  0
   17.3455   12.0257    5.8958 H   0  0  0  0  0
   19.3223   15.6735    6.3715 H   0  0  0  0  0
   17.9028   15.8650    4.2794 H   0  0  0  0  0
   15.7362   15.8374    1.9625 H   0  0  0  0  0
   14.2026   18.5105    4.6082 H   0  0  0  0  0
   13.1623   15.7360    5.2679 H   0  0  0  0  0
   12.4193   16.7883    4.0534 H   0  0  0  0  0
   12.1173   18.5569    5.8087 H   0  0  0  0  0
   12.8673   17.4780    7.0114 H   0  0  0  0  0
    9.1059   17.4590    8.0525 H   0  0  0  0  0
   10.0758   18.8151    7.4447 H   0  0  0  0  0
   10.7785   17.6569    8.6113 H   0  0  0  0  0
   15.6182   16.2026    5.8902 H   0  0  0  0  0
   16.6812   19.9900    7.0107 H   0  0  0  0  0
   15.7565   20.1497    4.1109 H   0  0  0  0  0
   17.3115   19.4090    4.4338 H   0  0  0  0  0
   18.7390   22.3555    5.2742 H   0  0  0  0  0
   14.5959   20.9934    6.4062 H   0  0  0  0  0
   14.4919   19.7967    7.5073 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Neurokinin B

>  <PubChem CID>
5311312

>  <Formula>
C55H79N13O14S2

>  <Molecular Weight>
1210.434000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1

>  <InChI Key>
NHXYSAFTNPANFK-HDMCBQFHSA-N

