BioLiP

PDB

BioLiP

PDB CCD ID:

8MP

Number of entries in BioLiP:

Chemical formula:

C10 H20 N2 O4

InChI:

InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-5-7(13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7-,9+,10+/m0/s1

InChIKey:

SWEITPYHDWSHKI-AKEJEFCPSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(C(NC1CNCC(C(C1O)O)O)=O)CC
CACTVS 3.385	CCCC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.385	CCCC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6	CCCC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O
OpenEye OEToolkits 2.0.6	CCCC(=O)NC1CNCC(C(C1O)O)O

Name:

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

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).