Chemical Components in the PDB

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HOJ : Summary

Code

HOJ

One-letter code

X

Molecule name

(5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide
OpenEye OEToolkits 2.0.6 (5~{R})-6-ethanoyl-2-methoxy-~{N}-[4-[(2-methoxyphenyl)methoxy]phenyl]-7,8-dihydro-5~{H}-1,6-naphthyridine-5-carboxamide

Formula

C26 H27 N3 O5

Formal charge

0

Molecular weight

461.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(ccc4C(C(Nc1ccc(cc1)OCc2ccccc2OC)=O)N(CCc34)C(C)=O)OC
SMILES CACTVS 3.385 COc1ccc2[CH](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(ccc(n2)OC)C1C(=O)Nc3ccc(cc3)OCc4ccccc4OC
Canonical SMILES CACTVS 3.385 COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(ccc(n2)OC)[C@@H]1C(=O)Nc3ccc(cc3)OCc4ccccc4OC

IUPAC InChI

InChI=1S/C26H27N3O5/c1-17(30)29-15-14-22-21(12-13-24(28-22)33-3)25(29)26(31)27-19-8-10-20(11-9-19)34-16-18-6-4-5-7-23(18)32-2/h4-13,25H,14-16H2,1-3H3,(H,27,31)/t25-/m1/s1

IUPAC InChI key

RNCVXSNHCXEILI-RUZDIDTESA-N
HOJ

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-16

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned