Chemical Components in the PDB

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CVT : Summary

Code

CVT

One-letter code

X

Molecule name

3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide

Formula

C21 H20 N2 O4

Formal charge

0

Molecular weight

364.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 COc1cc(cc(c1OC)OC)C(=O)NN=Cc2cccc3c2cccc3
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)N\N=C\c2cccc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(cc(c1OC)OC)C(=O)N/N=C/c2cccc3c2cccc3

IUPAC InChI

InChI=1S/C21H20N2O4/c1-25-18-11-16(12-19(26-2)20(18)27-3)21(24)23-22-13-15-9-6-8-14-7-4-5-10-17(14)15/h4-13H,1-3H3,(H,23,24)/b22-13+

IUPAC InChI key

MMNQIKXMVWECIH-LPYMAVHISA-N
CVT

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-08

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned