Chemical Components in the PDB

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7FX : Summary

Code

7FX

One-letter code

X

Molecule name

[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

Formula

C14 H12 F3 N3 O3

Formal charge

0

Molecular weight

327.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1O)O)C(=O)N2CCC(n3c2ccn3)C(F)(F)F
Canonical SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1O)O)C(=O)N2CC[C@H](n3c2ccn3)C(F)(F)F

IUPAC InChI

InChI=1S/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1

IUPAC InChI key

LQNBNBOAGAFNTE-NSHDSACASA-N
7FX

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-19

Last modified at

2017-02-17

Status

Released

Obsoleted

Not Assigned