BioLiP

PDB

BioLiP

PDB CCD ID:

ISJ

Number of entries in BioLiP:

Chemical formula:

C10 H10 O6

InChI:

InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

InChIKey:

WTFXTQVDAKGDEY-HTQZYQBOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
CACTVS 3.370	O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
CACTVS 3.370	O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=O
ACDLabs 12.01	O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1
OpenEye OEToolkits 1.7.2	C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O

Name:

(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid;
Chorismic Acid

ZINC:

ZINC000003869471

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).