BioLiP

PDB

BioLiP

PDB CCD ID:

ISC

Number of entries in BioLiP:

Chemical formula:

C10 H10 O6

InChI:

InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1

InChIKey:

NTGWPRCCOQCMGE-YUMQZZPRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1O
OpenEye OEToolkits 1.7.2	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O
CACTVS 3.370	O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
CACTVS 3.370	O[CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O
OpenEye OEToolkits 1.7.2	C=C(C(=O)O)OC1C=CC=C(C1O)C(=O)O

Name:

(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid;
ISOCHORISMIC ACID

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).