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BioLiP

PDB CCD ID: 52M
Number of entries in BioLiP: 2
Chemical formula: C21 H13 N O6 S
InChI: InChI=1S/C21H13NO6S/c23-11-2-5-14-17(8-11)28-18-9-12(24)3-6-15(18)19(14)13-4-1-10(22-21(27)29)7-16(13)20(25)26/h1-9,23H,(H,25,26)(H2,22,27,29)
InChIKey: YMGUTVDFHHFZIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
ACDLabs 12.01SC(=O)Nc1cc(C(O)=O)c(cc1)C3=C2C=CC(C=C2Oc4c3ccc(c4)O)=O
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
Name:2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid
ZINC: ZINC000263621286
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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