BioLiP

PDB

BioLiP

PDB CCD ID:

A1CVO

Number of entries in BioLiP:

Chemical formula:

C15 H22 N2 O

InChI:

InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13(3)17-9-4-5-10-17/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1

InChIKey:

MGBIINXEYXQNSC-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](N1CCCC1)C(=O)Nc2c(C)cccc2C
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1NC(=O)C(C)N2CCCC2)C
ACDLabs 14.52	O=C(Nc1c(C)cccc1C)C(C)N1CCCC1
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1NC(=O)[C@H](C)N2CCCC2)C
CACTVS 3.385	C[CH](N1CCCC1)C(=O)Nc2c(C)cccc2C

Name:

(2S)-N-(2,6-dimethylphenyl)-2-(pyrrolidin-1-yl)propanamide

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).