Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YK1 : Summary

Code

YK1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H22 F4 N6 O2

Formal charge

0

Molecular weight

490.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(F)c1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC
SMILES CACTVS 3.385 COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3
SMILES OpenEye OEToolkits 2.0.7 CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC
Canonical SMILES CACTVS 3.385 COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC

IUPAC InChI

InChI=1S/C23H22F4N6O2/c1-33-7-6-12-9-18(35-2)17(8-13(12)11-33)30-22-29-10-14(20(28)34)21(32-22)31-19-15(23(25,26)27)4-3-5-16(19)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,28,34)(H2,29,30,31,32)

IUPAC InChI key

RZLXOEIALAVGKH-UHFFFAOYSA-N
YK1

wwPDB Information

Atom count

57 (35 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