BioLiP

PDB

BioLiP

PDB CCD ID:

A1B35

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3 O2 S

InChI:

InChI=1S/C13H17N3O2S/c1-19-11-5-3-2-4-10(11)15-13(18)16-7-6-9(8-16)12(14)17/h2-5,9H,6-8H2,1H3,(H2,14,17)(H,15,18)/t9-/m0/s1

InChIKey:

RUITYHVLQKGYIF-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ccccc1NC(=O)N2CC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1NC(=O)N2CCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1NC(=O)N2CC[C@@H](C2)C(=O)N
CACTVS 3.385	CSc1ccccc1NC(=O)N2CC[C@@H](C2)C(N)=O
ACDLabs 14.52	O=C(N)C1CCN(C1)C(=O)Nc1ccccc1SC

Name:

(3S)-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).