Chemical Components in the PDB

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XZ4 : Summary

Code

XZ4

One-letter code

X

Molecule name

methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

Formula

C20 H18 F2 N4 O6

Formal charge

0

Molecular weight

448.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(n1)N(C(=O)C(=C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O
Canonical SMILES CACTVS 3.385 COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(n1)N(C(=O)C(=C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O

IUPAC InChI

InChI=1S/C20H18F2N4O6/c1-31-14-6-5-12-17(23-9-15(27)32-2)16(20(29)26(30)18(12)25-14)19(28)24-8-10-3-4-11(21)7-13(10)22/h3-7,23,30H,8-9H2,1-2H3,(H,24,28)

IUPAC InChI key

NXNKYHOHXLLTIR-UHFFFAOYSA-N
XZ4

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-11

Last modified at

2017-07-28

Status

Released

Obsoleted

Not Assigned