BioLiP

PDB

BioLiP

PDB CCD ID:

SKM

Number of entries in BioLiP:

Chemical formula:

C7 H10 O5

InChI:

InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

InChIKey:

JXOHGGNKMLTUBP-HSUXUTPPSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0	C1C(C(C(C=C1C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
CACTVS 3.341	O[CH]1CC(=C[CH](O)[CH]1O)C(O)=O
ACDLabs 10.04	O=C(O)C1=CC(O)C(O)C(O)C1

Name:

(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID;
SHIKIMATE

ChEMBL:

CHEMBL290345

ZINC:

ZINC000003860720

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).