BioLiP

PDB

BioLiP

PDB CCD ID:

DVJ

Number of entries in BioLiP:

Chemical formula:

C28 H27 N7 O3 S

InChI:

InChI=1S/C28H27N7O3S/c1-34-10-11-35-18(16-34)14-26(33-35)29-23-15-22(31-32-27(23)37)19-6-4-7-21(20(19)9-12-36)30-28(38)25-13-17-5-2-3-8-24(17)39-25/h2-8,13-15,36H,9-12,16H2,1H3,(H,30,38)(H,32,37)(H,29,31,33)

InChIKey:

MFRXRCVCUQSDMP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4CCO)NC(=O)c5cc6ccccc6s5)C1
CACTVS 3.385	CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CCO)cc2C1
ACDLabs 12.01	C1CN(C)Cc2cc(nn12)NC3=CC(=NNC3=O)c4cccc(c4CCO)NC(=O)c6cc5ccccc5s6

Name:

N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-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).