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BioLiP

PDB CCD ID: 0FP
Number of entries in BioLiP: 7
Chemical formula: C37 H63 N7 O7
InChI: InChI=1S/C37H63N7O7/c1-11-25(24-18-14-12-15-19-24)40-33(49)29(47)23(2)39-32(48)26(22-28(46)44(9)10)41-34(50)31(37(6,7)8)43-35(51)30(36(3,4)5)42-27(45)20-16-13-17-21-38/h12,14-15,18-19,23,25-26,29-31,47H,11,13,16-17,20-22,38H2,1-10H3,(H,39,48)(H,40,49)(H,41,50)(H,42,45)(H,43,51)/t23-,25+,26-,29-,30+,31+/m0/s1
InChIKey: RICYNZHPHSJRNO-GYZAPQSVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1
OpenEye OEToolkits 1.7.0CCC(c1ccccc1)NC(=O)C(C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C)NC(=O)CCCCCN)O
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C)C(O)C(=O)NC(c1ccccc1)CC)CC(=O)N(C)C)C(C)(C)C)C(C)(C)C)CCCCCN
OpenEye OEToolkits 1.7.0CC[C@H](c1ccccc1)NC(=O)[C@H]([C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN)O
CACTVS 3.370CC[CH](NC(=O)[CH](O)[CH](C)NC(=O)[CH](CC(=O)N(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1
Name:N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]amino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide;
BILC 408
ZINC: ZINC000098207801
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).
  • 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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