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BioLiP

PDB CCD ID: LKH
Number of entries in BioLiP: 2
Chemical formula: C16 H11 Cl N4 O2 S
InChI: InChI=1S/C16H11ClN4O2S/c17-13-7-5-11(6-8-13)14-19-20-16(24)21(14)18-9-10-1-3-12(4-2-10)15(22)23/h1-9H,(H,20,24)(H,22,23)/b18-9+
InChIKey: CQVXUWVBXDJAGD-GIJQJNRQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=N/N2C(=NNC2=S)c3ccc(cc3)Cl)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C=NN2C(=NNC2=S)c3ccc(cc3)Cl)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)\C=N\N2C(=S)NN=C2c3ccc(Cl)cc3
CACTVS 3.385OC(=O)c1ccc(cc1)C=NN2C(=S)NN=C2c3ccc(Cl)cc3
Name:4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
ZINC: ZINC000001478068
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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