BioLiP

PDB

BioLiP

PDB CCD ID:

FDK

Number of entries in BioLiP:

Chemical formula:

C7 H12 O5

InChI:

InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7-/m0/s1

InChIKey:

PJPGMULJEYSZBS-AXMZGBSTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6	C1=C(C(C(C(C1O)O)O)O)CO
OpenEye OEToolkits 2.0.6	C1=C([C@@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO
CACTVS 3.385	OCC1=C[CH](O)[CH](O)[CH](O)[CH]1O

Name:

(1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

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).