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BioLiP

PDB CCD ID: RVB
Number of entries in BioLiP: 4
Chemical formula: C13 H14 O6
InChI: InChI=1S/C13H14O6/c1-7(2)6-10(13(17)18)19-9-5-3-4-8(11(9)14)12(15)16/h3-7,14H,1-2H3,(H,15,16)(H,17,18)/b10-6-
InChIKey: JVNCGLFIPFSTSG-POHAHGRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C=C(Oc1cccc(C(O)=O)c1O)C(O)=O
CACTVS 3.370CC(C)\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O
ACDLabs 12.01O=C(O)c1cccc(O/C(C(=O)O)=C\C(C)C)c1O
OpenEye OEToolkits 1.7.6CC(C)C=C(C(=O)O)Oc1cccc(c1O)C(=O)O
OpenEye OEToolkits 1.7.6CC(C)/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O
Name:3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
ZINC: ZINC000095920990
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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