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BioLiP

PDB CCD ID: S72
Number of entries in BioLiP: 4
Chemical formula: C29 H35 F N6 O3
InChI: InChI=1S/C29H35FN6O3/c1-20-28(33-34-36(20)18-22-6-4-3-5-7-22)29(39)32-25-14-10-21(11-15-25)16-27(38)35(19-26(37)31-2)17-23-8-12-24(30)13-9-23/h3-9,12-13,21,25H,10-11,14-19H2,1-2H3,(H,31,37)(H,32,39)/t21-,25+
InChIKey: VLFIXXJBXZWQID-IVHGUIJPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]2CC[C@H](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C
OpenEye OEToolkits 1.7.6Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(cc4)F)CC(=O)NC
CACTVS 3.385CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[CH]2CC[CH](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C
ACDLabs 12.01Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(F)cc4)CC(=O)NC
Name:1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-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).
  • 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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