BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQ5

Number of entries in BioLiP:

Chemical formula:

C10 H13 Br N4 O2

InChI:

InChI=1S/C10H13BrN4O2/c11-7-4-13-14-8(7)10(17)15-3-1-2-6(5-15)9(12)16/h4,6H,1-3,5H2,(H2,12,16)(H,13,14)/t6-/m0/s1

InChIKey:

UUCCVHLCPSLNLR-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)c2[nH]ncc2Br
OpenEye OEToolkits 3.1.0.0	c1c(c([nH]n1)C(=O)N2CCCC(C2)C(=O)N)Br
ACDLabs 14.52	O=C(N1CCCC(C1)C(N)=O)c1[NH]ncc1Br
OpenEye OEToolkits 3.1.0.0	c1c(c([nH]n1)C(=O)N2CCC[C@@H](C2)C(=O)N)Br
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)c2[nH]ncc2Br

Name:

(3S)-1-(4-bromo-1H-pyrazole-5-carbonyl)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).