BioLiP

PDB

BioLiP

PDB CCD ID:

EC7

Number of entries in BioLiP:

Chemical formula:

C18 H35 N3 O

InChI:

InChI=1S/C18H35N3O/c1-14(19-4)17(22)21(12-15-6-7-15)13-18(2,3)16-8-10-20(5)11-9-16/h14-16,19H,6-13H2,1-5H3

InChIKey:

CNZYFGVSPPVSBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC2
CACTVS 3.385	CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)CC2
OpenEye OEToolkits 2.0.6	CC(C(=O)N(CC1CC1)CC(C)(C)C2CCN(CC2)C)NC

Name:

(S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide

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).