BioLiP

PDB

BioLiP

PDB CCD ID:

VDH

Number of entries in BioLiP:

Chemical formula:

C20 H22 N6 O3

InChI:

InChI=1S/C20H22N6O3/c1-3-25-11-13-8-14(4-5-16(13)21-7-6-19(25)28)23-20(29)15-10-22-17-9-18(27)24-26(17)12(15)2/h4-5,8-10,21H,3,6-7,11H2,1-2H3,(H,23,29)(H,24,27)

InChIKey:

OCCBDBRLOQJNFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1Cc2cc(NC(=O)C3=C(C)N4NC(=O)C=C4N=C3)ccc2NCCC1=O
OpenEye OEToolkits 2.0.7	CCN1Cc2cc(ccc2NCCC1=O)NC(=O)C3=C(N4C(=CC(=O)N4)N=C3)C

Name:

N-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide;
N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-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).