Chemical Components in the PDB

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4P4 : Summary

Code

4P4

One-letter code

X

Molecule name

8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
OpenEye OEToolkits 1.9.2 8-azanyl-N-(1-cyclopropylcarbonylazetidin-3-yl)-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide

Formula

C22 H20 F N5 O2

Formal charge

0

Molecular weight

405.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5
SMILES CACTVS 3.385 Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc14)c5cccc(F)c5
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)c2ccc3c(cnc(c3n2)N)C(=O)NC4CN(C4)C(=O)C5CC5
Canonical SMILES CACTVS 3.385 Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc14)c5cccc(F)c5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)c2ccc3c(cnc(c3n2)N)C(=O)NC4CN(C4)C(=O)C5CC5

IUPAC InChI

InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)

IUPAC InChI key

FYXCIBJXJYBWPX-UHFFFAOYSA-N
4P4

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned