Chemical Components in the PDB

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OUY : Summary

Code

OUY

One-letter code

X

Molecule name

methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate

Formula

C20 H18 F2 N4 O5

Formal charge

0

Molecular weight

432.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
SMILES OpenEye OEToolkits 2.0.6 COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O
Canonical SMILES CACTVS 3.385 COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O

IUPAC InChI

InChI=1S/C20H18F2N4O5/c1-31-15(27)5-2-10-6-13-17(23)16(20(29)26(30)18(13)24-8-10)19(28)25-9-11-3-4-12(21)7-14(11)22/h3-4,6-8,30H,2,5,9,23H2,1H3,(H,25,28)

IUPAC InChI key

JVWFVALMCGSXOC-UHFFFAOYSA-N
OUY

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-09

Last modified at

2017-07-28

Status

Released

Obsoleted

Not Assigned