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BioLiP

PDB CCD ID: VCE
Number of entries in BioLiP: 1
Chemical formula: C13 H12 O6
InChI: InChI=1S/C13H12O6/c14-11-8(12(15)16)2-1-3-9(11)19-10(13(17)18)6-7-4-5-7/h1-3,6-7,14H,4-5H2,(H,15,16)(H,17,18)/b10-6+
InChIKey: RBBOJHGNWUPRCK-UXBLZVDNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2c(O)c(O\C(=C\C1CC1)C(=O)O)ccc2
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O/C(=C/C2CC2)/C(=O)O)O)C(=O)O
CACTVS 3.370OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/C2CC2
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)OC(=CC2CC2)C(=O)O)O)C(=O)O
CACTVS 3.370OC(=O)C(Oc1cccc(C(O)=O)c1O)=CC2CC2
Name:3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
ZINC: ZINC000087613190
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)(download the PDF file).
  • 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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