Chemical Components in the PDB

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JWY : Summary

Code

JWY

One-letter code

X

Molecule name

N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea
OpenEye OEToolkits 2.0.6 1-[4-chloranyl-5-[1-ethyl-7-(methylamino)-2-oxidanylidene-1,6-naphthyridin-3-yl]-2-fluoranyl-phenyl]-3-phenyl-urea

Formula

C24 H21 Cl F N5 O2

Formal charge

0

Molecular weight

465.907 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(NC(Nc1ccccc1)=O)c(cc(c2C=3C(=O)N(c4c(C=3)cnc(c4)NC)CC)Cl)F
SMILES CACTVS 3.385 CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl
SMILES OpenEye OEToolkits 2.0.6 CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(=O)Nc4ccccc4)NC
Canonical SMILES CACTVS 3.385 CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(=O)Nc4ccccc4)NC

IUPAC InChI

InChI=1S/C24H21ClFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)

IUPAC InChI key

VWSRPILDGFSBIY-UHFFFAOYSA-N
JWY

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-05

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned