BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJ8

Number of entries in BioLiP:

Chemical formula:

C15 H21 N5 O

InChI:

InChI=1S/C15H21N5O/c1-8-9(2)19-14-12(8)13(17-7-18-14)16-6-10-15(3,4)5-11(21)20-10/h7,10H,5-6H2,1-4H3,(H,20,21)(H2,16,17,18,19)/t10-/m1/s1

InChIKey:

QNWPQRVMXMTFFK-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c2ncnc(NC[CH]3NC(=O)CC3(C)C)c2c1C
ACDLabs 14.52	Cc1c2c(ncnc2[NH]c1C)NCC1NC(=O)CC1(C)C
OpenEye OEToolkits 3.1.0.0	Cc1c([nH]c2c1c(ncn2)NC[C@@H]3C(CC(=O)N3)(C)C)C
CACTVS 3.385	Cc1[nH]c2ncnc(NC[C@H]3NC(=O)CC3(C)C)c2c1C
OpenEye OEToolkits 3.1.0.0	Cc1c([nH]c2c1c(ncn2)NCC3C(CC(=O)N3)(C)C)C

Name:

(5S)-5-{[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-4,4-dimethylpyrrolidin-2-one

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).