Chemical Components in the PDB

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NIH : Summary

Code

NIH

One-letter code

X

Molecule name

2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[3,5-bis(trifluoromethyl)benzyl]amino}-N-hydroxy-6-oxo-1,6-dihydropyrimidine-5-carboxamide
OpenEye OEToolkits 1.5.0 2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-hydroxy-4-oxo-3H-pyrimidine-5-carboxamide

Formula

C14 H10 F6 N4 O3

Formal charge

0

Molecular weight

396.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cc(cc(c1)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
SMILES CACTVS 3.341 ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
Canonical SMILES CACTVS 3.341 ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO

IUPAC InChI

InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)

IUPAC InChI key

FNNKXGWDBVPDKY-UHFFFAOYSA-N
NIH

wwPDB Information

Atom count

37 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned