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BioLiP Library

PDB CCD ID: R20
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N3
InChI: InChI=1S/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
InChIKey: XQHCBHNLRWLGQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1cccc(c1)c2c[nH]nn2
ACDLabs 10.04n1nncc1c2cc(ccc2)C
Name:4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE
ChEMBL: CHEMBL194853
ZINC: ZINC000013671886
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)(download the PDF file).
  • 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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