Chemical Components in the PDB

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87R : Summary

Code

87R

One-letter code

X

Molecule name

6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-methyl-~{N}-[(1~{R})-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C18 H17 F3 N4 O2

Formal charge

0

Molecular weight

378.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)cc3
SMILES OpenEye OEToolkits 2.0.6 CCC(c1ccc(cc1)OC(F)(F)F)NC(=O)c2cnn3c2ncc(c3)C
Canonical SMILES CACTVS 3.385 CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H](c1ccc(cc1)OC(F)(F)F)NC(=O)c2cnn3c2ncc(c3)C

IUPAC InChI

InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1

IUPAC InChI key

CXEGBNQZVKLHTO-OAHLLOKOSA-N
87R

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-11

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned