
 CHEMBL122438

125129  0  0  0  0  0  0  0  0999 V2000
    4.5889   -2.3044   -2.1806 C   0  0  0  0  0
    6.3116   -1.7601   -2.3258 S   0  0  0  0  0
    6.0627   -0.0128   -1.8662 C   0  0  0  0  0
    7.3896    0.6588   -1.5041 C   0  0  0  0  0
    7.2451    2.1539   -1.1411 C   0  0  0  0  0
    6.4165    2.3300    0.1718 C   0  0  0  0  0
    5.4914    1.5862    0.4934 O   0  0  0  0  0
    6.6871    3.4477    0.9265 N   0  0  0  0  0
    5.9136    3.7383    2.1508 C   0  0  0  0  0
    6.8829    4.3122    3.1783 C   0  0  0  0  0
    6.2795    4.7917    4.4580 C   0  0  0  0  0
    6.1812    5.9507    4.8214 O   0  0  0  0  0
    5.8675    3.7910    5.2558 O   0  0  0  0  0
    4.6563    4.6069    1.8167 C   0  0  0  0  0
    4.3617    4.9619    0.6763 O   0  0  0  0  0
    3.8746    4.9452    2.9045 N   0  0  0  0  0
    2.6028    5.6827    2.7784 C   0  0  0  0  0
    1.9079    5.8447    4.1491 C   0  0  0  0  0
    1.4499    4.5369    4.7520 C   0  0  0  0  0
    0.2132    3.9833    4.3992 C   0  0  0  0  0
   -0.1880    2.7583    4.9346 C   0  0  0  0  0
    0.6465    2.0718    5.8152 C   0  0  0  0  0
    1.8746    2.6181    6.1791 C   0  0  0  0  0
    2.2674    3.8512    5.6610 C   0  0  0  0  0
    2.8376    7.1087    2.2295 C   0  0  0  0  0
    3.1048    8.0896    2.9179 O   0  0  0  0  0
    2.7938    7.2160    0.8668 N   0  0  0  0  0
    8.5787    2.7781   -1.0450 N   0  0  0  0  0
    9.3064    3.1618   -2.1610 C   0  0  0  0  0
    8.9066    2.9679   -3.3066 O   0  0  0  0  0
   10.6257    3.9285   -1.8412 C   0  0  0  0  0
   11.6378    3.6709   -2.9821 C   0  0  0  0  0
   12.9976    4.2862   -2.7559 C   0  0  0  0  0
   13.4105    5.5382   -3.1788 C   0  0  0  0  0
   14.7135    5.7192   -2.7992 N   0  0  0  0  0
   15.1802    4.5980   -2.1570 C   0  0  0  0  0
   16.4490    4.3304   -1.6273 C   0  0  0  0  0
   16.6569    3.0775   -1.0460 C   0  0  0  0  0
   15.6332    2.1350   -0.9947 C   0  0  0  0  0
   14.3674    2.4227   -1.5219 C   0  0  0  0  0
   14.1297    3.6789   -2.1170 C   0  0  0  0  0
   10.3696    5.3717   -1.7005 N   0  0  0  0  0
    9.5717    5.8909   -0.7084 C   0  0  0  0  0
    8.8557    5.1886   -0.0007 O   0  0  0  0  0
    9.7020    7.4045   -0.5790 C   0  0  0  0  0
    8.4887    8.1481   -0.0081 C   0  0  0  0  0
    7.2644    8.0678   -0.9378 C   0  0  0  0  0
    6.2579    7.2067   -0.2017 C   0  0  0  0  0
    6.4890    7.5788    1.2499 C   0  0  0  0  0
    8.0094    7.6502    1.3719 C   0  0  0  0  0
    8.4062    8.5080    2.4610 N   0  0  0  0  0
    9.6575    8.4742    3.0401 C   0  0  0  0  0
   10.5354    7.6936    2.6837 O   0  0  0  0  0
    9.8066    9.4405    4.2346 C   0  0  0  0  0
   11.2393    9.3780    4.7909 C   0  0  0  0  0
   11.4649   10.3212    5.9530 C   0  0  0  0  0
   11.1337    9.9360    7.2604 C   0  0  0  0  0
   11.3066   10.8252    8.3232 C   0  0  0  0  0
   11.8113   12.1037    8.0744 C   0  0  0  0  0
   12.1407   12.5049    6.7793 C   0  0  0  0  0
   11.9741   11.6096    5.7238 C   0  0  0  0  0
   11.9909   13.2484    9.4116 S   0  0  0  0  0
   10.9049   13.0278   10.3425 O   0  0  0  0  0
   13.3749   13.2266    9.8248 O   0  0  0  0  0
   11.6887   14.6956    8.7632 O   0  0  0  0  0
    9.4477   10.7944    3.7953 N   0  0  0  0  0
    8.2094   11.3321    3.7533 C   0  0  0  0  0
    7.9545   12.4659    3.3930 O   0  0  0  0  0
    7.2383   10.4741    4.0994 O   0  0  0  0  0
    4.5232   -3.3725   -2.4018 H   0  0  0  0  0
    3.9592   -1.7596   -2.8888 H   0  0  0  0  0
    4.2202   -2.1404   -1.1637 H   0  0  0  0  0
    5.3773   -0.0221   -1.0205 H   0  0  0  0  0
    5.5793    0.5085   -2.6976 H   0  0  0  0  0
    8.0785    0.5597   -2.3530 H   0  0  0  0  0
    7.8569    0.1325   -0.6607 H   0  0  0  0  0
    6.6980    2.6776   -1.9350 H   0  0  0  0  0
    7.1916    4.2139    0.4793 H   0  0  0  0  0
    5.5145    2.7933    2.5418 H   0  0  0  0  0
    7.4487    5.1453    2.7587 H   0  0  0  0  0
    7.6395    3.5582    3.4342 H   0  0  0  0  0
    5.6599    4.2385    6.1055 H   0  0  0  0  0
    3.8879    4.2630    3.6526 H   0  0  0  0  0
    1.9592    5.1315    2.0816 H   0  0  0  0  0
    1.0364    6.5072    4.0526 H   0  0  0  0  0
    2.5787    6.3481    4.8592 H   0  0  0  0  0
   -0.4507    4.5038    3.7123 H   0  0  0  0  0
   -1.1529    2.3374    4.6636 H   0  0  0  0  0
    0.3359    1.1133    6.2230 H   0  0  0  0  0
    2.5227    2.0849    6.8697 H   0  0  0  0  0
    3.2164    4.2774    5.9723 H   0  0  0  0  0
    3.1132    6.3987    0.3440 H   0  0  0  0  0
    3.0908    8.1094    0.4973 H   0  0  0  0  0
    8.8099    3.2721   -0.1851 H   0  0  0  0  0
   11.0295    3.5663   -0.8876 H   0  0  0  0  0
   11.2400    4.0649   -3.9277 H   0  0  0  0  0
   11.7568    2.5902   -3.1316 H   0  0  0  0  0
   12.8945    6.3119   -3.7322 H   0  0  0  0  0
   15.2702    6.5422   -2.9862 H   0  0  0  0  0
   17.2508    5.0607   -1.6727 H   0  0  0  0  0
   17.6339    2.8341   -0.6341 H   0  0  0  0  0
   15.8191    1.1621   -0.5461 H   0  0  0  0  0
   13.5840    1.6722   -1.4828 H   0  0  0  0  0
   11.1298    5.9712   -1.9982 H   0  0  0  0  0
    9.9226    7.8225   -1.5703 H   0  0  0  0  0
   10.5809    7.5970    0.0458 H   0  0  0  0  0
    8.7760    9.2065    0.0611 H   0  0  0  0  0
    7.4872    7.6759   -1.9346 H   0  0  0  0  0
    6.8435    9.0730   -1.0676 H   0  0  0  0  0
    5.2344    7.4019   -0.5286 H   0  0  0  0  0
    6.4711    6.1485   -0.3773 H   0  0  0  0  0
    6.0233    8.5475    1.4668 H   0  0  0  0  0
    6.0624    6.8588    1.9481 H   0  0  0  0  0
    8.4119    6.6665    1.6070 H   0  0  0  0  0
    7.6931    9.0543    2.9410 H   0  0  0  0  0
    9.0972    9.1205    5.0080 H   0  0  0  0  0
   11.9669    9.6049    3.9999 H   0  0  0  0  0
   11.4707    8.3543    5.1153 H   0  0  0  0  0
   10.7380    8.9417    7.4592 H   0  0  0  0  0
   11.0463   10.5181    9.3339 H   0  0  0  0  0
   12.5282   13.5024    6.5853 H   0  0  0  0  0
   12.2382   11.9276    4.7174 H   0  0  0  0  0
   10.9704   15.1064    9.2897 H   0  0  0  0  0
   10.1723   11.3893    3.4197 H   0  0  0  0  0
    6.4198   11.0114    4.0246 H   0  0  0  0  0
  1  2  1  0  0  0
  1 70  1  0  0  0
  1 71  1  0  0  0
  1 72  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 73  1  0  0  0
  3 74  1  0  0  0
  4  5  1  0  0  0
  4 75  1  0  0  0
  4 76  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  5 77  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 78  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 79  1  0  0  0
 10 11  1  0  0  0
 10 80  1  0  0  0
 10 81  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 82  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 83  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17 84  1  0  0  0
 18 19  1  0  0  0
 18 85  1  0  0  0
 18 86  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 87  1  0  0  0
 21 22  2  0  0  0
 21 88  1  0  0  0
 22 23  1  0  0  0
 22 89  1  0  0  0
 23 24  2  0  0  0
 23 90  1  0  0  0
 24 91  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 92  1  0  0  0
 27 93  1  0  0  0
 28 29  1  0  0  0
 28 94  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 42  1  0  0  0
 31 32  1  0  0  0
 31 95  1  0  0  0
 32 33  1  0  0  0
 32 96  1  0  0  0
 32 97  1  0  0  0
 33 41  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 98  1  0  0  0
 35 36  1  0  0  0
 35 99  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37100  1  0  0  0
 38 39  2  0  0  0
 38101  1  0  0  0
 39 40  1  0  0  0
 39102  1  0  0  0
 40 41  2  0  0  0
 40103  1  0  0  0
 42 43  1  0  0  0
 42104  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45105  1  0  0  0
 45106  1  0  0  0
 46 50  1  0  0  0
 46 47  1  0  0  0
 46107  1  0  0  0
 47 48  1  0  0  0
 47108  1  0  0  0
 47109  1  0  0  0
 48 49  1  0  0  0
 48110  1  0  0  0
 48111  1  0  0  0
 49 50  1  0  0  0
 49112  1  0  0  0
 49113  1  0  0  0
 50 51  1  0  0  0
 50114  1  0  0  0
 51 52  1  0  0  0
 51115  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 66  1  0  0  0
 54 55  1  0  0  0
 54116  1  0  0  0
 55 56  1  0  0  0
 55117  1  0  0  0
 55118  1  0  0  0
 56 57  2  0  0  0
 56 61  1  0  0  0
 57 58  1  0  0  0
 57119  1  0  0  0
 58 59  2  0  0  0
 58120  1  0  0  0
 59 60  1  0  0  0
 59 62  1  0  0  0
 60 61  2  0  0  0
 60121  1  0  0  0
 61122  1  0  0  0
 62 65  1  0  0  0
 62 64  2  0  0  0
 62 63  2  0  0  0
 65123  1  0  0  0
 66 67  1  0  0  0
 66124  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69125  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL122438

>  <PubChem CID>
44348922

>  <Formula>
C46H56N8O13S2

>  <Molecular Weight>
993.117000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]cyclopentyl]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CC4CCCC4NC(=O)C(CC5=CC=C(C=C5)S(=O)(=O)O)NC(=O)O

>  <Isomeric SMILES>
CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CC4CCC[C@H]4NC(=O)[C@H](CC5=CC=C(C=C5)S(=O)(=O)O)NC(=O)O

>  <InChI Std. ID>
InChI=1S/C46H56N8O13S2/c1-68-19-18-34(42(59)53-38(24-40(56)57)45(62)52-35(41(47)58)20-26-8-3-2-4-9-26)51-44(61)37(22-29-25-48-33-12-6-5-11-31(29)33)49-39(55)23-28-10-7-13-32(28)50-43(60)36(54-46(63)64)21-27-14-16-30(17-15-27)69(65,66)67/h2-6,8-9,11-12,14-17,25,28,32,34-38,48,54H,7,10,13,18-24H2,1H3,(H2,47,58)(H,49,55)(H,50,60)(H,51,61)(H,52,62)(H,53,59)(H,56,57)(H,63,64)(H,65,66,67)/t28?,32-,34+,35+,36+,37+,38+/m1/s1

>  <InChI Key>
UTASPKJYLNADST-YDFZJHKUSA-N

