SEQ2FUN

BioLiP

PDB CCD ID: QU4
Number of entries in BioLiP: 1
Chemical formula: C22 H14 O9
InChI: InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(ccc1O)C(c2ccc(O)c(c2)C(O)=O)=C3C=CC(=O)C(=C3)C(O)=O
CACTVS 3.385OC(=O)c1cc(ccc1O)C(\c2ccc(O)c(c2)C(O)=O)=C3/C=CC(=O)C(=C3)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=C2C=CC(=O)C(=C2)C(=O)O)c3ccc(c(c3)C(=O)O)O)C(=O)O)O
ACDLabs 12.01c1c(O)c(cc(c1)/C(c2ccc(c(c2)C(O)=O)O)=C3/C=CC(C(=C3)C(O)=O)=O)C(O)=O
Name:3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid);
Aurintricarboxylic acid
ChEMBL: CHEMBL275938
ZINC: ZINC000003833863
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).