Chemical Components in the PDB

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6XV : Summary

Code

6XV

One-letter code

X

Molecule name

4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzamide dihydrochloride

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(imidazolidin-2-ylideneamino)-~{N}-[4-(imidazolidin-2-ylideneamino)phenyl]benzamide

Formula

C19 H21 N7 O

Formal charge

0

Molecular weight

363.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(Nc1ccc(cc1)N=C2NCCN2)c3ccc(cc3)N=C4NCCN4
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)Nc2ccc(cc2)N=C3NCCN3)N=C4NCCN4
Canonical SMILES CACTVS 3.385 O=C(Nc1ccc(cc1)N=C2NCCN2)c3ccc(cc3)N=C4NCCN4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)Nc2ccc(cc2)N=C3NCCN3)N=C4NCCN4

IUPAC InChI

InChI=1S/C19H21N7O/c27-17(13-1-3-15(4-2-13)25-18-20-9-10-21-18)24-14-5-7-16(8-6-14)26-19-22-11-12-23-19/h1-8H,9-12H2,(H,24,27)(H2,20,21,25)(H2,22,23,26)

IUPAC InChI key

LDJIXMMIBFEFIF-UHFFFAOYSA-N
6XV

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-15

Last modified at

2017-06-09

Status

Released

Obsoleted

Not Assigned