Chemical Components in the PDB

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DVD : Summary

Code

DVD

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 2.0.6 ~{N}-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxidanylidene-1~{H}-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

Formula

C27 H25 N7 O3 S

Formal charge

0

Molecular weight

527.597 Da

SMILES

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

IUPAC 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)

IUPAC InChI key

OVVJBKJSJVGGOF-UHFFFAOYSA-N
DVD

wwPDB Information

Atom count

63 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-09

Last modified at

2018-11-02

Status

Released

Obsoleted

Not Assigned