Chemical Components in the PDB

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GBQ : Summary

Code

GBQ

One-letter code

X

Molecule name

5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one

Formula

C23 H21 F7 N4 O3

Formal charge

0

Molecular weight

534.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O[CH]1OCCN(CC2=NC(=O)NN2)[CH]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 C[C@@H](O[C@H]1OCCN(CC2=NC(=O)NN2)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1

IUPAC InChI key

ATALOFNDEOCMKK-OITMNORJSA-N
GBQ

wwPDB Information

Atom count

58 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned