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BioLiP Library

PDB CCD ID: 7SB
Number of entries in BioLiP: 9
Chemical formula: C13 H11 Cl N4 O
InChI: InChI=1S/C13H11ClN4O/c14-10-5-3-9(4-6-10)8-15-13-16-12(17-18-13)11-2-1-7-19-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKey: IRHUOSKJHRHZKH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)CNc2nnc(n2)c3occc3
CACTVS 3.385Clc1ccc(CNc2n[nH]c(n2)c3occc3)cc1
OpenEye OEToolkits 1.7.6c1cc(oc1)c2[nH]nc(n2)NCc3ccc(cc3)Cl
Name:N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
ZINC: ZINC000013844096
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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