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BioLiP

PDB CCD ID: 4QX
Number of entries in BioLiP: 1
Chemical formula: C12 H15 Cl N6 O
InChI: InChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKey: WQFRHSPASBOZIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
ACDLabs 12.01C(C)(C)NC(n2c(Nc1ccc(cc1)Cl)nc(N)n2)=O
OpenEye OEToolkits 1.9.2CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl
Name:3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
ZINC: ZINC000584905049
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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