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BioLiP

PDB CCD ID: ORL
Number of entries in BioLiP: 2
Chemical formula: C17 H11 F3 N4 O2 S
InChI: InChI=1S/C17H11F3N4O2S/c18-17(19,20)13-6-4-11(5-7-13)14-22-23-16(27)24(14)21-9-10-2-1-3-12(8-10)15(25)26/h1-9H,(H,23,27)(H,25,26)/b21-9+
InChIKey: PJNXGQNXUOFJCG-ZVBGSRNCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(/C=N/n2c(S)nnc2c3ccc(cc3)C(F)(F)F)c1
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)C(=O)O)C=Nn2c(nnc2S)c3ccc(cc3)C(F)(F)F
CACTVS 3.385OC(=O)c1cccc(C=Nn2c(S)nnc2c3ccc(cc3)C(F)(F)F)c1
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)C(=O)O)/C=N/n2c(nnc2S)c3ccc(cc3)C(F)(F)F
Name:3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
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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