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BioLiP

PDB CCD ID: ZRS
Number of entries in BioLiP: 1
Chemical formula: C9 H7 N3 O2
InChI: InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14)
InChIKey: FOMQQGKCPYKKHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)O)n2cncn2
CACTVS 3.385OC(=O)c1ccc(cc1)n2cncn2
ACDLabs 12.01O=C(O)c1ccc(cc1)n1cncn1
Name:4-(1H-1,2,4-triazol-1-yl)benzoic acid
ZINC: ZINC000000158898
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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