Chemical Components in the PDB

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7IF : Summary

Code

7IF

One-letter code

X

Molecule name

N-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide

Formula

C20 H23 F3 N6 O3

Formal charge

0

Molecular weight

452.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCNc1cc(NC(=O)N2CCCc3ccc(nc23)C(=O)C(F)(F)F)ncc1CN
SMILES OpenEye OEToolkits 2.0.7 COCCNc1cc(ncc1CN)NC(=O)N2CCCc3c2nc(cc3)C(=O)C(F)(F)F
Canonical SMILES CACTVS 3.385 COCCNc1cc(NC(=O)N2CCCc3ccc(nc23)C(=O)C(F)(F)F)ncc1CN
Canonical SMILES OpenEye OEToolkits 2.0.7 COCCNc1cc(ncc1CN)NC(=O)N2CCCc3c2nc(cc3)C(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C20H23F3N6O3/c1-32-8-6-25-15-9-16(26-11-13(15)10-24)28-19(31)29-7-2-3-12-4-5-14(27-18(12)29)17(30)20(21,22)23/h4-5,9,11H,2-3,6-8,10,24H2,1H3,(H2,25,26,28,31)

IUPAC InChI key

OEKVHZLDKRFXOH-UHFFFAOYSA-N
7IF

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-05

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned