Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YK7 : Summary

Code

YK7

One-letter code

X

Molecule name

4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
OpenEye OEToolkits 2.0.7 2-[(6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]-4-phenylazanyl-pyrimidine-5-carboxamide

Formula

C22 H24 N6 O2

Formal charge

0

Molecular weight

404.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)c1cnc(nc1Nc1ccccc1)Nc1cc2CN(C)CCc2cc1OC
SMILES CACTVS 3.385 COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4)n3
SMILES OpenEye OEToolkits 2.0.7 CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4)C(=O)N)OC
Canonical SMILES CACTVS 3.385 COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4)C(=O)N)OC

IUPAC InChI

InChI=1S/C22H24N6O2/c1-28-9-8-14-11-19(30-2)18(10-15(14)13-28)26-22-24-12-17(20(23)29)21(27-22)25-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H2,23,29)(H2,24,25,26,27)

IUPAC InChI key

GECWYEGIHOUDQU-UHFFFAOYSA-N
YK7

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-11

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned