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BioLiP

PDB CCD ID: EZO
Number of entries in BioLiP: 1
Chemical formula: C18 H14 Cl N3 O2 S
InChI: InChI=1S/C18H14ClN3O2S/c1-22(20-10-12-6-2-3-7-13(12)17(23)24)18-21-16(11-25-18)14-8-4-5-9-15(14)19/h2-11H,1H3,(H,23,24)/b20-10+
InChIKey: MWIQPUXVXAVFRM-KEBDBYFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1nc(cs1)c2ccccc2Cl)/N=C/c3ccccc3C(=O)O
OpenEye OEToolkits 2.0.7CN(c1nc(cs1)c2ccccc2Cl)N=Cc3ccccc3C(=O)O
CACTVS 3.385CN(N=Cc1ccccc1C(O)=O)c2scc(n2)c3ccccc3Cl
CACTVS 3.385CN(\N=C\c1ccccc1C(O)=O)c2scc(n2)c3ccccc3Cl
Name:2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid
ChEMBL: CHEMBL3980486
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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