BioLiP

PDB

BioLiP

PDB CCD ID:

DVD

Number of entries in BioLiP:

Chemical formula:

C27 H25 N7 O3 S

InChI:

InChI=1S/C27H25N7O3S/c1-33-9-10-34-17(14-33)12-25(32-34)28-22-13-21(30-31-26(22)36)18-6-4-7-20(19(18)15-35)29-27(37)24-11-16-5-2-3-8-23(16)38-24/h2-8,11-13,35H,9-10,14-15H2,1H3,(H,29,37)(H,31,36)(H,28,30,32)

InChIKey:

OVVJBKJSJVGGOF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4CO)NC(=O)c5cc6ccccc6s5)C1
CACTVS 3.385	CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CO)cc2C1
ACDLabs 12.01	C6n5c(cc(NC4=CC(c1c(c(ccc1)NC(c3cc2c(cccc2)s3)=O)CO)=NNC4=O)n5)CN(C6)C

Name:

N-[2-(hydroxymethyl)-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).