BioLiP

PDB

BioLiP

PDB CCD ID:

F34

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O4

InChI:

InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6+,7+,8+/m0/s1

InChIKey:

RGHXJBVAPJFIEQ-LXGUWJNJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(=O)N[C@H]1CNC[C@H]([C@H]([C@@H]1O)O)O
ACDLabs 10.04	O=C(NC1CNCC(O)C(O)C1O)C
CACTVS 3.352	CC(=O)N[C@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.6.1	CC(=O)NC1CNCC(C(C1O)O)O
CACTVS 3.352	CC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O

Name:

N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide

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).