BioLiP

PDB

BioLiP

PDB CCD ID:

RVD

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.2	CC/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O
CACTVS 3.370	CCC=C(Oc1cccc(C(O)=O)c1O)C(O)=O
OpenEye OEToolkits 1.7.2	CCC=C(C(=O)O)Oc1cccc(c1O)C(=O)O
ACDLabs 12.01	O=C(O)c1cccc(O/C(C(=O)O)=C\CC)c1O
CACTVS 3.370	CC\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, 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).