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BioLiP

PDB CCD ID: M3A
Number of entries in BioLiP: 1
Chemical formula: C16 H13 N7 O
InChI: InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22)
InChIKey: CYMJSSGSRPDYFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N
CACTVS 3.385Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3
ACDLabs 12.01c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3
Name:5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-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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