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BioLiP

PDB CCD ID: 4QZ
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N6 O
InChI: InChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1
InChIKey: ZLOKMYYNNUNJBU-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl
ACDLabs 12.01C(c1ccccc1)(C)NC(n2c(nc(N)n2)Nc3ccc(cc3)Cl)=O
CACTVS 3.385C[CH](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
CACTVS 3.385C[C@H](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
OpenEye OEToolkits 1.9.2C[C@@H](c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl
Name:3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide
ZINC: ZINC000584905070
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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