Chemical Components in the PDB

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JJX : Summary

Code

JJX

One-letter code

X

Molecule name

(4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

Formula

C29 H29 F3 N6 O2

Formal charge

0

Molecular weight

550.575 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)N1CCN(CC1)C(=O)CN2[CH](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N
Canonical SMILES CACTVS 3.385 CC(C)N1CCN(CC1)C(=O)CN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N

IUPAC InChI

InChI=1S/C29H29F3N6O2/c1-19(2)35-11-13-36(14-12-35)26(39)18-37-27(22-9-7-21(16-33)8-10-22)25(17-34)20(3)38(28(37)40)24-6-4-5-23(15-24)29(30,31)32/h4-10,15,19,27H,11-14,18H2,1-3H3/t27-/m1/s1

IUPAC InChI key

MJSBQGLWAKMDDF-HHHXNRCGSA-N
JJX

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-17

Last modified at

2015-08-14

Status

Released

Obsoleted

Not Assigned