BioLiP

PDB

BioLiP

PDB CCD ID:

RVB

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	CC(C)C=C(Oc1cccc(C(O)=O)c1O)C(O)=O
CACTVS 3.370	CC(C)\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O
ACDLabs 12.01	O=C(O)c1cccc(O/C(C(=O)O)=C\C(C)C)c1O
OpenEye OEToolkits 1.7.6	CC(C)C=C(C(=O)O)Oc1cccc(c1O)C(=O)O
OpenEye OEToolkits 1.7.6	CC(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, 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).