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BioLiP

PDB CCD ID: B3B
Number of entries in BioLiP: 1
Chemical formula: C17 H13 N3 O S
InChI: InChI=1S/C17H13N3OS/c21-11-15-9-5-4-8-14(15)10-18-20-17-19-16(12-22-17)13-6-2-1-3-7-13/h1-12H,(H,19,20)/b18-10+
InChIKey: IGARVLMWRSOJOY-VCHYOVAHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc(n2)NN=Cc3ccccc3C=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc(n2)N/N=C/c3ccccc3C=O
CACTVS 3.385O=Cc1ccccc1C=NNc2scc(n2)c3ccccc3
CACTVS 3.385O=Cc1ccccc1/C=N/Nc2scc(n2)c3ccccc3
ACDLabs 12.01O=Cc3c(/C=N/Nc1nc(cs1)c2ccccc2)cccc3
Name:2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
ChEMBL: CHEMBL2178104
ZINC: ZINC000004087469
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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