BioLiP

PDB

BioLiP

PDB CCD ID:

AVB

Number of entries in BioLiP:

Chemical formula:

C11 H14 Br N3 O

InChI:

InChI=1S/C11H14BrN3O/c12-9-3-4-10(14-7-9)15-11(16)8-2-1-5-13-6-8/h3-4,7-8,13H,1-2,5-6H2,(H,14,15,16)/t8-/m1/s1

InChIKey:

LURZDHQDKHLCGG-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Brc1ccc(NC(=O)[C@@H]2CCCNC2)nc1
OpenEye OEToolkits 2.0.6	c1cc(ncc1Br)NC(=O)[C@@H]2CCCNC2
OpenEye OEToolkits 2.0.6	c1cc(ncc1Br)NC(=O)C2CCCNC2
CACTVS 3.385	Brc1ccc(NC(=O)[CH]2CCCNC2)nc1

Name:

(3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide

ZINC:

ZINC000034939007

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).