Chemical Components in the PDB

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G51 : Summary

Code

G51

One-letter code

X

Molecule name

(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.9.2 (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C24 H23 F3 N4 O3

Formal charge

0

Molecular weight

472.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5
SMILES CACTVS 3.385 CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F
SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc5c(c4)OCO5)N2)C(F)(F)F
Canonical SMILES CACTVS 3.385 CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc5c(c4)OCO5)N2)C(F)(F)F

IUPAC InChI

InChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1

IUPAC InChI key

AGTNDMNRULIWGD-NQIIRXRSSA-N
G51

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-20

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned