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BioLiP

PDB CCD ID: 1EK
Number of entries in BioLiP: 2
Chemical formula: C18 H12 Cl N3 O2 S2
InChI: InChI=1S/C18H12ClN3O2S2/c19-15-12-8-4-5-9-13(12)26-16(15)17-20-21-18(25-10-14(23)24)22(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,23,24)
InChIKey: GNEUDTMFXMASKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)n2c(nnc2SCC(=O)O)c3c(c4ccccc4s3)Cl
ACDLabs 12.01O=C(O)CSc4nnc(c2sc1ccccc1c2Cl)n4c3ccccc3
CACTVS 3.370OC(=O)CSc1nnc(n1c2ccccc2)c3sc4ccccc4c3Cl
Name:{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
ChEMBL: CHEMBL2407474
ZINC: ZINC000001470047
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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