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BioLiP

PDB CCD ID: 6B9
Number of entries in BioLiP: 4
Chemical formula: C21 H13 N O5 S
InChI: InChI=1S/C21H13NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26/h1-10,23H,(H,22,28)(H,25,26)
InChIKey: KDFRZGWCOSXMPY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(c(cc1/N=C/S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
ACDLabs 12.01O=C(O)c1cc(N=[C@H]S)ccc1C2=C4C(Oc3c2ccc(c3)O)=CC(=O)C=C4
OpenEye OEToolkits 2.0.4c1cc(c(cc1N=CS)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
CACTVS 3.385OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)N=CS
Name:2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(E)-(sulfanylmethylidene)amino]benzoic acid
ZINC: ZINC000033821298
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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