BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2O

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O2 S

InChI:

InChI=1S/C14H19N3O2S/c1-16(11-5-3-4-6-12(11)20-2)14(19)17-8-7-10(9-17)13(15)18/h3-6,10H,7-9H2,1-2H3,(H2,15,18)/t10-/m0/s1

InChIKey:

GDQIPIWSEBEWLA-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN(c1ccccc1SC)C(=O)N2CC[C@@H](C2)C(=O)N
CACTVS 3.385	CSc1ccccc1N(C)C(=O)N2CC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CN(c1ccccc1SC)C(=O)N2CCC(C2)C(=O)N
ACDLabs 14.52	O=C(N)C1CCN(C1)C(=O)N(C)c1ccccc1SC
CACTVS 3.385	CSc1ccccc1N(C)C(=O)N2CC[CH](C2)C(N)=O

Name:

(3S)-N~1~-methyl-N~1~-[2-(methylsulfanyl)phenyl]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).