BioLiP

PDB

BioLiP

PDB CCD ID:

3DS

Number of entries in BioLiP:

Chemical formula:

C7 H8 O5

InChI:

InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1

InChIKey:

SLWWJZMPHJJOPH-PHDIDXHHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1C(C(C(=O)C=C1C(=O)O)O)O
CACTVS 3.370	O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O
CACTVS 3.370	O[CH]1CC(=CC(=O)[CH]1O)C(O)=O
ACDLabs 12.01	O=C1C=C(C(=O)O)CC(O)C1O
OpenEye OEToolkits 1.7.6	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O

Name:

(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid;
3-dehydroshikimate

DrugBank:

DB04347

ZINC:

ZINC000100018238

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).