Chemical Components in the PDB

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C2V : Summary

Code

C2V

One-letter code

X

Molecule name

N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
OpenEye OEToolkits 2.0.6 ~{N}-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide

Formula

C21 H21 N5 O S

Formal charge

0

Molecular weight

391.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(nn3c(c1cccc(C(=O)NCCN(C)C)c1)cnc3c2)c4sccc4
SMILES CACTVS 3.385 CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4cccs4
Canonical SMILES CACTVS 3.385 CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4cccs4

IUPAC InChI

InChI=1S/C21H21N5OS/c1-25(2)11-10-22-21(27)16-6-3-5-15(13-16)18-14-23-20-9-8-17(24-26(18)20)19-7-4-12-28-19/h3-9,12-14H,10-11H2,1-2H3,(H,22,27)

IUPAC InChI key

WWJQERVKTFKCOB-UHFFFAOYSA-N
C2V

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-11

Last modified at

2017-11-10

Status

Released

Obsoleted

Not Assigned