Chemical Components in the PDB

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MMW : Summary

Code

MMW

One-letter code

X

Molecule name

2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide

Formula

C17 H19 F3 N6 O

Formal charge

0

Molecular weight

380.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(F)(F)F
Canonical SMILES CACTVS 3.385 N[C@H]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N)C(F)(F)F

IUPAC InChI

InChI=1S/C17H19F3N6O/c18-17(19,20)10-3-1-5-12(7-10)24-15-13(14(22)27)8-23-16(25-15)26-6-2-4-11(21)9-26/h1,3,5,7-8,11H,2,4,6,9,21H2,(H2,22,27)(H,23,24,25)/t11-/m0/s1

IUPAC InChI key

ASMLDRAEBPYENO-NSHDSACASA-N
MMW

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-18

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned