
 CHEMBL397818

125125  0  0  0  0  0  0  0  0999 V2000
    3.7793   10.8827   -5.7830 C   0  0  0  0  0
    4.3731    9.6427   -5.1272 C   0  0  0  0  0
    5.8878    9.7373   -4.8094 C   0  0  0  0  0
    6.1674   10.9069   -3.8568 C   0  0  0  0  0
    6.4272    8.3922   -4.2297 C   0  0  0  0  0
    6.3376    7.3035   -5.3297 C   0  0  0  0  0
    7.2156    7.1090   -6.1656 O   0  0  0  0  0
    5.2093    6.5349   -5.3333 N   0  0  0  0  0
    7.8501    8.4694   -3.8555 N   0  0  0  0  0
    8.6350    7.6605   -3.0880 C   0  0  0  0  0
    9.8611    7.8251   -3.1991 O   0  0  0  0  0
    8.1017    6.6071   -2.0678 C   0  0  0  0  0
    7.1060    5.6305   -2.7060 C   0  0  0  0  0
    6.6534    4.4148   -1.9343 C   0  0  0  0  0
    5.6739    4.5199   -0.9340 C   0  0  0  0  0
    5.1767    3.3609   -0.3181 C   0  0  0  0  0
    5.6586    2.1007   -0.6874 C   0  0  0  0  0
    6.6590    2.0032   -1.6499 C   0  0  0  0  0
    7.1508    3.1495   -2.2739 C   0  0  0  0  0
    5.2148    0.9100   -0.1827 O   0  0  0  0  0
    4.1174    3.4913    0.6782 N   0  0  0  0  0
    3.4084    2.4903    0.8857 O   0  0  0  0  0
    3.9701    4.5848    1.2376 O   0  0  0  0  0
    9.3143    5.9053   -1.5854 N   0  0  0  0  0
    9.4162    5.3674   -0.3220 C   0  0  0  0  0
    8.4514    5.3179    0.4390 O   0  0  0  0  0
   10.7525    4.6552    0.0167 C   0  0  0  0  0
   10.7807    3.2475   -0.6124 C   0  0  0  0  0
   11.9210    2.3778   -0.0635 C   0  0  0  0  0
   11.8834    0.9521   -0.6160 C   0  0  0  0  0
   13.0612    0.2218   -0.1571 N   0  0  0  0  0
   13.0080   -0.4942    0.9030 C   0  0  0  0  0
   11.9918   -0.7048    1.7648 N   0  0  0  0  0
   14.0979   -1.1845    1.3009 N   0  0  0  0  0
   11.9372    5.4378   -0.3671 N   0  0  0  0  0
   12.9608    5.6546    0.5360 C   0  0  0  0  0
   12.9240    5.2530    1.7002 O   0  0  0  0  0
   14.1647    6.4457    0.0063 C   0  0  0  0  0
   15.2536    6.3184    0.9634 N   0  0  0  0  0
   16.5076    6.8460    0.7685 C   0  0  0  0  0
   16.8003    7.5179   -0.2198 O   0  0  0  0  0
   17.5538    6.4472    1.8443 C   0  0  0  0  0
   18.2430    5.0968    1.4718 C   0  0  0  0  0
   19.4411    4.8178    2.3924 C   0  0  0  0  0
   17.2313    3.9222    1.5144 C   0  0  0  0  0
   17.8217    2.5444    1.2428 C   0  0  0  0  0
   18.5262    7.5481    1.9609 N   0  0  0  0  0
   18.4863    8.4345    3.0154 C   0  0  0  0  0
   17.7101    8.2921    3.9631 O   0  0  0  0  0
   19.5857    9.5278    3.0460 C   0  0  0  0  0
   18.9162   10.9161    3.1047 C   0  0  0  0  0
   19.8577   12.1363    3.2117 C   0  0  0  0  0
   20.7368   12.3247    1.9746 C   0  0  0  0  0
   19.0367   13.4129    3.4329 C   0  0  0  0  0
   20.3531    9.2371    4.2648 N   0  0  0  0  0
   21.6999    9.4952    4.3979 C   0  0  0  0  0
   22.3655   10.0252    3.5142 O   0  0  0  0  0
   22.3024    9.0409    5.7383 C   0  0  0  0  0
   23.8038    9.3623    5.7955 C   0  0  0  0  0
   24.3545    8.8924    7.0287 O   0  0  0  0  0
   21.6178    9.6904    6.8897 N   0  0  0  0  0
    2.7425   10.6850   -6.0774 H   0  0  0  0  0
    4.3369   11.1555   -6.6843 H   0  0  0  0  0
    3.7664   11.7378   -5.1023 H   0  0  0  0  0
    4.1905    8.8162   -5.8203 H   0  0  0  0  0
    3.8135    9.4184   -4.2110 H   0  0  0  0  0
    6.4164    9.9454   -5.7503 H   0  0  0  0  0
    5.6247   10.7866   -2.9137 H   0  0  0  0  0
    5.8681   11.8607   -4.3031 H   0  0  0  0  0
    7.2342   10.9948   -3.6299 H   0  0  0  0  0
    5.8502    8.1129   -3.3448 H   0  0  0  0  0
    4.4249    6.6724   -4.7108 H   0  0  0  0  0
    5.1282    5.8297   -6.0565 H   0  0  0  0  0
    8.4297    8.9734   -4.5208 H   0  0  0  0  0
    7.6517    7.1403   -1.2228 H   0  0  0  0  0
    7.4911    5.3049   -3.6808 H   0  0  0  0  0
    6.1792    6.1643   -2.9159 H   0  0  0  0  0
    5.2917    5.4995   -0.6515 H   0  0  0  0  0
    7.0418    1.0255   -1.9307 H   0  0  0  0  0
    7.9098    3.0481   -3.0471 H   0  0  0  0  0
    4.3985    1.0542    0.3403 H   0  0  0  0  0
   10.1658    6.1286   -2.0901 H   0  0  0  0  0
   10.7480    4.5482    1.1084 H   0  0  0  0  0
   10.8702    3.3229   -1.7036 H   0  0  0  0  0
    9.8258    2.7448   -0.4114 H   0  0  0  0  0
   11.8642    2.3433    1.0313 H   0  0  0  0  0
   12.8877    2.8302   -0.3147 H   0  0  0  0  0
   11.9183    0.9815   -1.7113 H   0  0  0  0  0
   10.9454    0.4474   -0.3575 H   0  0  0  0  0
   11.2403   -0.0309    1.6963 H   0  0  0  0  0
   12.3149   -0.7811    2.7233 H   0  0  0  0  0
   14.8088   -1.1535    0.5768 H   0  0  0  0  0
   13.8806   -2.1432    1.5462 H   0  0  0  0  0
   12.0752    5.6962   -1.3356 H   0  0  0  0  0
   13.9014    7.5021   -0.0931 H   0  0  0  0  0
   14.4932    6.0459   -0.9576 H   0  0  0  0  0
   15.0226    5.8557    1.8402 H   0  0  0  0  0
   17.0358    6.3326    2.8038 H   0  0  0  0  0
   18.6275    5.1727    0.4453 H   0  0  0  0  0
   19.1206    4.7040    3.4331 H   0  0  0  0  0
   20.1798    5.6241    2.3472 H   0  0  0  0  0
   19.9690    3.9063    2.0949 H   0  0  0  0  0
   16.4579    4.0827    0.7563 H   0  0  0  0  0
   16.7260    3.9015    2.4878 H   0  0  0  0  0
   18.3949    2.5364    0.3110 H   0  0  0  0  0
   17.0165    1.8071    1.1509 H   0  0  0  0  0
   18.4691    2.2141    2.0602 H   0  0  0  0  0
   19.0030    7.8222    1.1086 H   0  0  0  0  0
   20.2379    9.4346    2.1723 H   0  0  0  0  0
   18.2373   10.9383    3.9687 H   0  0  0  0  0
   18.2771   11.0345    2.2196 H   0  0  0  0  0
   20.5044   12.0152    4.0883 H   0  0  0  0  0
   20.1338   12.5484    1.0887 H   0  0  0  0  0
   21.3358   11.4395    1.7530 H   0  0  0  0  0
   21.4317   13.1591    2.1261 H   0  0  0  0  0
   18.3969   13.6282    2.5700 H   0  0  0  0  0
   19.6948   14.2752    3.5877 H   0  0  0  0  0
   18.3964   13.3215    4.3163 H   0  0  0  0  0
   19.8637    8.7322    4.9969 H   0  0  0  0  0
   22.1619    7.9580    5.8321 H   0  0  0  0  0
   23.9868   10.4416    5.7331 H   0  0  0  0  0
   24.3454    8.8823    4.9742 H   0  0  0  0  0
   23.6791    9.1036    7.7041 H   0  0  0  0  0
   20.6143    9.5249    6.8293 H   0  0  0  0  0
   21.7324   10.7030    6.8061 H   0  0  0  0  0
  1  2  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  1 64  1  0  0  0
  2  3  1  0  0  0
  2 65  1  0  0  0
  2 66  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 67  1  0  0  0
  4 68  1  0  0  0
  4 69  1  0  0  0
  4 70  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 71  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 72  1  0  0  0
  8 73  1  0  0  0
  9 10  1  0  0  0
  9 74  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 24  1  0  0  0
 12 13  1  0  0  0
 12 75  1  0  0  0
 13 14  1  0  0  0
 13 76  1  0  0  0
 13 77  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 78  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 79  1  0  0  0
 19 80  1  0  0  0
 20 81  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 82  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 35  1  0  0  0
 27 28  1  0  0  0
 27 83  1  0  0  0
 28 29  1  0  0  0
 28 84  1  0  0  0
 28 85  1  0  0  0
 29 30  1  0  0  0
 29 86  1  0  0  0
 29 87  1  0  0  0
 30 31  1  0  0  0
 30 88  1  0  0  0
 30 89  1  0  0  0
 31 32  2  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 90  1  0  0  0
 33 91  1  0  0  0
 34 92  1  0  0  0
 34 93  1  0  0  0
 35 36  1  0  0  0
 35 94  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 95  1  0  0  0
 38 96  1  0  0  0
 39 40  1  0  0  0
 39 97  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 47  1  0  0  0
 42 43  1  0  0  0
 42 98  1  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 43 99  1  0  0  0
 44100  1  0  0  0
 44101  1  0  0  0
 44102  1  0  0  0
 45 46  1  0  0  0
 45103  1  0  0  0
 45104  1  0  0  0
 46105  1  0  0  0
 46106  1  0  0  0
 46107  1  0  0  0
 47 48  1  0  0  0
 47108  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 55  1  0  0  0
 50 51  1  0  0  0
 50109  1  0  0  0
 51 52  1  0  0  0
 51110  1  0  0  0
 51111  1  0  0  0
 52 54  1  0  0  0
 52 53  1  0  0  0
 52112  1  0  0  0
 53113  1  0  0  0
 53114  1  0  0  0
 53115  1  0  0  0
 54116  1  0  0  0
 54117  1  0  0  0
 54118  1  0  0  0
 55 56  1  0  0  0
 55119  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 61  1  0  0  0
 58 59  1  0  0  0
 58120  1  0  0  0
 59 60  1  0  0  0
 59121  1  0  0  0
 59122  1  0  0  0
 60123  1  0  0  0
 61124  1  0  0  0
 61125  1  0  0  0
M  CHG  2  21   1  23  -1
M  END

>  <Chemical Name>
CHEMBL397818

>  <PubChem CID>
44433885

>  <Formula>
C38H64N12O11

>  <Molecular Weight>
865.003000

>  <IUPAC Name>
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-methylpentanamide

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(CC1=CC(=C(C=C1)O)[N+](=O)[O-])NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC(=C(C=C1)O)[N+](=O)[O-])NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C38H64N12O11/c1-7-20(5)30(32(40)54)48-36(58)26(15-22-11-12-28(52)27(16-22)50(60)61)47-34(56)24(10-9-13-43-38(41)42)45-29(53)17-44-37(59)31(21(6)8-2)49-35(57)25(14-19(3)4)46-33(55)23(39)18-51/h11-12,16,19-21,23-26,30-31,51-52H,7-10,13-15,17-18,39H2,1-6H3,(H2,40,54)(H,44,59)(H,45,53)(H,46,55)(H,47,56)(H,48,58)(H,49,57)(H4,41,42,43)/t20-,21-,23-,24-,25-,26-,30-,31-/m0/s1

>  <InChI Key>
GKKUWIVEDWLPRU-JWNJMICYSA-N

