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BioLiP

PDB CCD ID: T07
Number of entries in BioLiP: 1
Chemical formula: C9 H8 Cl2 N4 S
InChI: InChI=1S/C9H8Cl2N4S/c10-6-2-1-5(7(11)3-6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15)
InChIKey: ZOVIHJUPKVOGKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1[nH]c(SCc2ccc(Cl)cc2Cl)nn1
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cl)Cl)CSc2[nH]c(nn2)N
ACDLabs 11.02Clc1ccc(c(Cl)c1)CSc2nnc(N)n2
Name:5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
ChEMBL: CHEMBL569750
ZINC: ZINC000018177992
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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