BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5N

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O2

InChI:

InChI=1S/C14H19N3O2/c1-10-4-3-5-12(8-10)16(2)14(19)17-7-6-11(9-17)13(15)18/h3-5,8,11H,6-7,9H2,1-2H3,(H2,15,18)/t11-/m0/s1

InChIKey:

SACRPFIJTOHFAQ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)N(C)C(=O)N2CCC(C2)C(=O)N
CACTVS 3.385	CN(C(=O)N1CC[CH](C1)C(N)=O)c2cccc(C)c2
ACDLabs 14.52	O=C(N)C1CCN(C1)C(=O)N(C)c1cc(C)ccc1
CACTVS 3.385	CN(C(=O)N1CC[C@@H](C1)C(N)=O)c2cccc(C)c2
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)N(C)C(=O)N2CC[C@@H](C2)C(=O)N

Name:

(3S)-N~1~-methyl-N~1~-(3-methylphenyl)pyrrolidine-1,3-dicarboxamide

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).