BioLiP

PDB

BioLiP

PDB CCD ID:

W9S

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O5

InChI:

InChI=1S/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1

InChIKey:

VDLOJRUTNRJDJO-ZYNSJIGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)N
CACTVS 3.385	N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7	C1C(C(C(C(C1(CO)O)O)O)O)N
CACTVS 3.385	N[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01	NC1C(C(C(C(CO)(C1)O)O)O)O

Name:

(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

ChEMBL:

CHEMBL222396

ZINC:

ZINC000005157081

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).