Chemical Components in the PDB

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8NU : Summary

Code

8NU

One-letter code

X

Molecule name

3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
OpenEye OEToolkits 1.7.6 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

Formula

C23 H27 F N4 O2

Formal charge

0

Molecular weight

410.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC=1N=C5CCCCN5C(C=1CCN2CCC(CC2)c4c3c(cc(cc3)F)on4)=O
SMILES CACTVS 3.385 CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F
Canonical SMILES CACTVS 3.385 CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F

IUPAC InChI

InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3

IUPAC InChI key

RAPZEAPATHNIPO-UHFFFAOYSA-N
8NU

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-17

Last modified at

2018-01-26

Status

Released

Obsoleted

Not Assigned