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BioLiP Library

PDB CCD ID: O4V
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N4 O3 S
InChI: InChI=1S/C17H18N4O3S/c1-3-24-15-7-5-4-6-14(15)21-16(18)17(19-20-21)25(22,23)13-10-8-12(2)9-11-13/h4-11H,3,18H2,1-2H3
InChIKey: IDPPLGOKMUUTFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(c(n(c1c(cccc1)OCC)nn2)N)S(c3ccc(cc3)C)(=O)=O
CACTVS 3.385CCOc1ccccc1n2nnc(c2N)[S](=O)(=O)c3ccc(C)cc3
OpenEye OEToolkits 2.0.7CCOc1ccccc1n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C)N
Name:1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine
ChEMBL: CHEMBL1530729
ZINC: ZINC000006817538
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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