BioLiP

PDB

BioLiP

PDB CCD ID:

A1IEG

Number of entries in BioLiP:

Chemical formula:

C17 H27 N5 O3 S

InChI:

InChI=1S/C17H27N5O3S/c1-12-9-15(21(3)10-13-6-8-26(24,25)11-13)20-17(19-12)22-7-4-5-14(22)16(23)18-2/h9,13-14H,4-8,10-11H2,1-3H3,(H,18,23)/t13-,14-/m0/s1

InChIKey:

FPDVOQXTUVFQHW-KBPBESRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@@H]3CCS(=O)(=O)C3
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)N2CCCC2C(=O)NC)N(C)CC3CCS(=O)(=O)C3
CACTVS 3.385	CNC(=O)[C@@H]1CCCN1c2nc(C)cc(n2)N(C)C[C@@H]3CC[S](=O)(=O)C3
CACTVS 3.385	CNC(=O)[CH]1CCCN1c2nc(C)cc(n2)N(C)C[CH]3CC[S](=O)(=O)C3

Name:

(2S)-1-[4-[[(3S)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide

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).