BioLiP

PDB

BioLiP

PDB CCD ID:

N8L

Number of entries in BioLiP:

Chemical formula:

C16 H20 N4 O

InChI:

InChI=1S/C16H20N4O/c1-3-14(21)20-10-4-5-13(20)15-11(2)18-19-16(15)12-6-8-17-9-7-12/h6-9,13H,3-5,10H2,1-2H3,(H,18,19)/t13-/m0/s1

InChIKey:

RISJZZLPUZQNDI-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCC[C@H]1c2c([nH]nc2c3ccncc3)C
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCCC1c2c([nH]nc2c3ccncc3)C
CACTVS 3.385	CCC(=O)N1CCC[C@H]1c2c(C)[nH]nc2c3ccncc3
CACTVS 3.385	CCC(=O)N1CCC[CH]1c2c(C)[nH]nc2c3ccncc3

Name:

1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-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).