BioLiP

PDB

BioLiP

PDB CCD ID:

HQ6

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O5

InChI:

InChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6-,7+,8-,9-/m1/s1

InChIKey:

RJAFVDFBXXHCRJ-SYHAXYEDSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NC1C(O)C(O)C(NCC1O)CO)C
OpenEye OEToolkits 1.6.1	CC(=O)NC1C(CNC(C(C1O)O)CO)O
OpenEye OEToolkits 1.6.1	CC(=O)N[C@H]1[C@@H](CN[C@@H]([C@H]([C@@H]1O)O)CO)O
CACTVS 3.352	CC(=O)N[CH]1[CH](O)CN[CH](CO)[CH](O)[CH]1O
CACTVS 3.352	CC(=O)N[C@H]1[C@H](O)CN[C@H](CO)[C@@H](O)[C@@H]1O

Name:

N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide

ChEMBL:

CHEMBL541702

ZINC:

ZINC000059124821

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).