BioLiP

PDB

BioLiP

PDB CCD ID:

8CN

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O

InChI:

InChI=1S/C9H18N2O/c1-7-5-3-4-6-11(7)9(12)8(2)10/h7-8H,3-6,10H2,1-2H3/t7-,8+/m0/s1

InChIKey:

FZZIMRQDJKXDFD-JGVFFNPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N)C(=O)N1CCCC[CH]1C
ACDLabs 12.01 OpenEye OEToolkits 2.0.7	CC1CCCCN1C(=O)C(C)N
CACTVS 3.385	C[C@@H](N)C(=O)N1CCCC[C@@H]1C
OpenEye OEToolkits 2.0.7	C[C@H]1CCCCN1C(=O)[C@@H](C)N

Name:

(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one

ZINC:

ZINC000019436291

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).