BioLiP

PDB

BioLiP

PDB CCD ID:

A1BO0

Number of entries in BioLiP:

Chemical formula:

C15 H17 Br N4 O2

InChI:

InChI=1S/C15H17BrN4O2/c16-11-3-4-12-7-18-13(20(12)9-11)6-14(21)19-5-1-2-10(8-19)15(17)22/h3-4,7,9-10H,1-2,5-6,8H2,(H2,17,22)/t10-/m0/s1

InChIKey:

MDQREZRKEBAFAE-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(cn2c1cnc2CC(=O)N3CCC[C@@H](C3)C(=O)N)Br
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ncc3ccc(Br)cn23
ACDLabs 14.52	O=C(Cc1ncc2ccc(Br)cn21)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ncc3ccc(Br)cn23
OpenEye OEToolkits 3.1.0.0	c1cc(cn2c1cnc2CC(=O)N3CCCC(C3)C(=O)N)Br

Name:

(3S)-1-{[(4R)-6-bromoimidazo[1,5-a]pyridin-3-yl]acetyl}piperidine-3-carboxamide

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).