BioLiP

PDB

BioLiP

PDB CCD ID:

HSD

Number of entries in BioLiP:

Chemical formula:

C7 H13 N O4

InChI:

InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5-,6+,7+/m1/s1

InChIKey:

XPHOBMULWMGEBA-JWXFUTCRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1=C(C(C(C(C1N)O)O)O)CO
CACTVS 3.370	N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6	C1=C([C@H]([C@@H]([C@H]([C@@H]1N)O)O)O)CO
CACTVS 3.370	N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01	OC1C(N)C=C(C(O)C1O)CO

Name:

(1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

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).