BioLiP

PDB

BioLiP

PDB CCD ID:

P8H

Number of entries in BioLiP:

Chemical formula:

C15 H20 Br N3 O

InChI:

InChI=1S/C15H20BrN3O/c16-13-9-12(10-17-11-13)15(20)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2

InChIKey:

CQERVFFAOOUFEQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1c(cncc1Br)C(=O)N2CCC(CC2)N3CCCC3
CACTVS 3.370	Brc1cncc(c1)C(=O)N2CCC(CC2)N3CCCC3
ACDLabs 12.01	Brc1cc(cnc1)C(=O)N3CCC(N2CCCC2)CC3

Name:

3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine

ChEMBL:

CHEMBL1235119

ZINC:

ZINC000048551259

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).