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BioLiP

PDB CCD ID: 3XS
Number of entries in BioLiP: 1
Chemical formula: C18 H15 N3 O3 S
InChI: InChI=1S/C18H15N3O3S/c1-24-14-7-4-6-12(9-14)16-11-25-18(20-16)21-19-10-13-5-2-3-8-15(13)17(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/b19-10+
InChIKey: CRNTYYFZANKWHU-VXLYETTFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c3c(/C=N/Nc1nc(cs1)c2cccc(OC)c2)cccc3
OpenEye OEToolkits 1.7.6COc1cccc(c1)c2csc(n2)N/N=C/c3ccccc3C(=O)O
CACTVS 3.385COc1cccc(c1)c2csc(NN=Cc3ccccc3C(O)=O)n2
CACTVS 3.385COc1cccc(c1)c2csc(N\N=C\c3ccccc3C(O)=O)n2
OpenEye OEToolkits 1.7.6COc1cccc(c1)c2csc(n2)NN=Cc3ccccc3C(=O)O
Name:2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
ZINC: ZINC000098208473
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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