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BioLiP

PDB CCD ID: RVD
Number of entries in BioLiP: 4
Chemical formula: C12 H12 O6
InChI: InChI=1S/C12H12O6/c1-2-4-9(12(16)17)18-8-6-3-5-7(10(8)13)11(14)15/h3-6,13H,2H2,1H3,(H,14,15)(H,16,17)/b9-4-
InChIKey: NMNSLXCRMLAOLT-WTKPLQERSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O
CACTVS 3.370CCC=C(Oc1cccc(C(O)=O)c1O)C(O)=O
OpenEye OEToolkits 1.7.2CCC=C(C(=O)O)Oc1cccc(c1O)C(=O)O
ACDLabs 12.01O=C(O)c1cccc(O/C(C(=O)O)=C\CC)c1O
CACTVS 3.370CC\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O
Name:3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
ZINC: ZINC000095921036
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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