BioLiP

PDB

BioLiP

PDB CCD ID:

WKM

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O2

InChI:

InChI=1S/C9H18N2O2/c1-7(2)8(10)9(12)11-3-5-13-6-4-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1

InChIKey:

GUDFDFVIXKMPIB-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](N)C(=O)N1CCOCC1
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)N1CCOCC1)N
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)N1CCOCC1)N
CACTVS 3.385	CC(C)[C@H](N)C(=O)N1CCOCC1
ACDLabs 12.01	C1OCCN(C(C(C(C)C)N)=O)C1

Name:

(2S)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one

ZINC:

ZINC000011958305

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).