Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

K9M : Summary

Code

K9M

One-letter code

X

Molecule name

1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 2.0.6 1-[4-(7-naphthalen-1-yl-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

Formula

C24 H27 N5 O

Formal charge

0

Molecular weight

401.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5c(N2Cc3ncnc(N1CCN(CC1)C(=O)CC)c3CC2)c4ccccc4cc5
SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2ncnc3CN(CCc23)c4cccc5ccccc45
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4cccc5c4cccc5
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2ncnc3CN(CCc23)c4cccc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4cccc5c4cccc5

IUPAC InChI

InChI=1S/C24H27N5O/c1-2-23(30)27-12-14-28(15-13-27)24-20-10-11-29(16-21(20)25-17-26-24)22-9-5-7-18-6-3-4-8-19(18)22/h3-9,17H,2,10-16H2,1H3

IUPAC InChI key

XUTSLHHFLGGLJU-UHFFFAOYSA-N
K9M

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

2018-11-14

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned