Chemical Components in the PDB

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6Q4 : Summary

Code

6Q4

One-letter code

X

Molecule name

N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
OpenEye OEToolkits 2.0.4 ~{N}-methyl-~{N}-(1-methylpiperidin-4-yl)-4-[[4-[[(1~{R},2~{S})-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

Formula

C28 H38 F3 N7 O2

Formal charge

0

Molecular weight

561.642 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(C(F)(F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)=O)NC4CCCC4C(=O)NC(C)C
SMILES CACTVS 3.385 CC(C)NC(=O)[CH]1CCC[CH]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F
SMILES OpenEye OEToolkits 2.0.4 CC(C)NC(=O)C1CCCC1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)C(F)(F)F

IUPAC InChI

InChI=1S/C28H38F3N7O2/c1-17(2)33-25(39)21-6-5-7-23(21)35-24-22(28(29,30)31)16-32-27(36-24)34-19-10-8-18(9-11-19)26(40)38(4)20-12-14-37(3)15-13-20/h8-11,16-17,20-21,23H,5-7,12-15H2,1-4H3,(H,33,39)(H2,32,34,35,36)/t21-,23+/m0/s1

IUPAC InChI key

JYFHHSWWLYUOIG-JTHBVZDNSA-N
6Q4

wwPDB Information

Atom count

78 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-20

Last modified at

2016-08-12

Status

Released

Obsoleted

Not Assigned