Chemical Components in the PDB

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XU2 : Summary

Code

XU2

One-letter code

X

Molecule name

N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide
OpenEye OEToolkits 1.7.6 N-[4-[(6-oxidanylidene-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide

Formula

C25 H18 N4 O2

Formal charge

0

Molecular weight

406.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1)Nc2ccc(cc2)Nc5ccnc3c5c4c(C(=O)N3)cccc4
SMILES CACTVS 3.370 O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ccnc4c3-c5ccccc5C(=O)N4
Canonical SMILES CACTVS 3.370 O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ccnc4c3-c5ccccc5C(=O)N4

IUPAC InChI

InChI=1S/C25H18N4O2/c30-24(16-6-2-1-3-7-16)28-18-12-10-17(11-13-18)27-21-14-15-26-23-22(21)19-8-4-5-9-20(19)25(31)29-23/h1-15H,(H,28,30)(H2,26,27,29,31)

IUPAC InChI key

XLSPYLMTRXPYKY-UHFFFAOYSA-N
XU2

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

2013-02-21

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned