BioLiP

PDB

BioLiP

PDB CCD ID:

XUC

Number of entries in BioLiP:

Chemical formula:

C21 H26 Cl N3

InChI:

InChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)16-20-4-3-13-25(20)19-10-14-24(15-11-19)21-5-1-2-12-23-21/h1-2,5-9,12,19-20H,3-4,10-11,13-16H2/t20-/m1/s1

InChIKey:

XCVVDQHGTQAUAD-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccnc(c1)N2CCC(CC2)N3CCC[C@@H]3Cc4ccc(cc4)Cl
CACTVS 3.385	Clc1ccc(C[C@H]2CCCN2C3CCN(CC3)c4ccccn4)cc1
OpenEye OEToolkits 2.0.7	c1ccnc(c1)N2CCC(CC2)N3CCCC3Cc4ccc(cc4)Cl
CACTVS 3.385	Clc1ccc(C[CH]2CCCN2C3CCN(CC3)c4ccccn4)cc1

Name:

2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine

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).