BioLiP

PDB

BioLiP

PDB CCD ID:

0GA

Number of entries in BioLiP:

Chemical formula:

C11 H10 O6

InChI:

InChI=1S/C11H10O6/c1-2-7(11(15)16)17-8-5-3-4-6(9(8)12)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b7-2-

InChIKey:

MPHSNGOSXHODDD-UQCOIBPSSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC=C(Oc1cccc(C(O)=O)c1O)C(O)=O
OpenEye OEToolkits 1.7.6	CC=C(C(=O)O)Oc1cccc(c1O)C(=O)O
OpenEye OEToolkits 1.7.6	C/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O
CACTVS 3.370	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)c1O

Name:

3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid

ChEMBL:

CHEMBL4171648

ZINC:

ZINC000095920611

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).