BioLiP

PDB

BioLiP

PDB CCD ID:

XI0

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N2 O

InChI:

InChI=1S/C18H19ClN2O/c1-13-8-14(12-20-11-13)9-18(22)21-7-3-6-17(21)15-4-2-5-16(19)10-15/h2,4-5,8,10-12,17H,3,6-7,9H2,1H3/t17-/m0/s1

InChIKey:

KKNJQFHEHQASFG-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1)CC(=O)N2CCC[C@H]2c3cccc(c3)Cl
CACTVS 3.385	Cc1cncc(CC(=O)N2CCC[C@H]2c3cccc(Cl)c3)c1
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1)CC(=O)N2CCCC2c3cccc(c3)Cl
CACTVS 3.385	Cc1cncc(CC(=O)N2CCC[CH]2c3cccc(Cl)c3)c1

Name:

1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone

ChEMBL:

CHEMBL5566255

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).