Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

K9J : Summary

Code

K9J

One-letter code

X

Molecule name

1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-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-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-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-[2-[(2~{R})-1-(dimethylamino)propan-2-yl]oxy-7-(3-oxidanylnaphthalen-1-yl)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

Formula

C29 H38 N6 O3

Formal charge

0

Molecular weight

518.65 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5c(N3Cc1c(c(nc(OC(CN(C)C)C)n1)N2CCN(CC2)C(=O)CC)CC3)c4ccccc4cc5O
SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2nc(O[CH](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC(C)CN(C)C)CN(CC3)c4cc(cc5c4cccc5)O
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2nc(O[C@H](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCN(CC1)c2c3c(nc(n2)O[C@H](C)CN(C)C)CN(CC3)c4cc(cc5c4cccc5)O

IUPAC InChI

InChI=1S/C29H38N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h6-9,16-17,20,36H,5,10-15,18-19H2,1-4H3/t20-/m1/s1

IUPAC InChI key

XWVXFKORKNADOR-HXUWFJFHSA-N
K9J

wwPDB Information

Atom count

76 (38 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