BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6C

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O2

InChI:

InChI=1S/C8H16N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h6-7,11H,1-5,9H2,(H,10,12)/t6-,7-/m0/s1

InChIKey:

PGHCNWWNGHTJQI-BQBZGAKWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@H](CO)C[C@@H]1CCCNC1=O
OpenEye OEToolkits 2.0.7	C1C[C@H](C(=O)NC1)C[C@@H](CO)N
CACTVS 3.385	N[CH](CO)C[CH]1CCCNC1=O
ACDLabs 14.52	NC(CC1CCCNC1=O)CO
OpenEye OEToolkits 2.0.7	C1CC(C(=O)NC1)CC(CO)N

Name:

(3S)-3-[(2S)-2-amino-3-hydroxypropyl]piperidin-2-one

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).