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BioLiP Library

PDB CCD ID: 8GW
Number of entries in BioLiP: 1
Chemical formula: C31 H52 N6 O6
InChI: InChI=1S/C31H52N6O6/c1-29(2,3)23(35-28(43)36-30(4,5)6)27(42)37-15-18-20(31(18,7)8)21(37)25(40)34-19(13-17-11-12-32-24(17)39)22(38)26(41)33-14-16-9-10-16/h16-23,38H,9-15H2,1-8H3,(H,32,39)(H,33,41)(H,34,40)(H2,35,36,43)/t17-,18-,19-,20-,21-,22+,23+/m0/s1
InChIKey: RTEPKJZIQYUGOI-BLTUZGSGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NCC4CC4)O)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)NCC4CC4)O)C
CACTVS 3.385CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCC4CC4)C2(C)C)C(C)(C)C
CACTVS 3.385CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NCC4CC4)C2(C)C)C(C)(C)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NCC3CC3)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C
Name:(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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