Chemical Components in the PDB

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NTD : Summary

Code

NTD

One-letter code

X

Molecule name

2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione
OpenEye OEToolkits 1.5.0 2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione

Formula

C14 H10 F3 N O5

Formal charge

0

Molecular weight

329.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C(=C(\O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F)\C(=O)CCC2
SMILES CACTVS 3.341 OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O
Canonical SMILES CACTVS 3.341 OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O

IUPAC InChI

InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2

IUPAC InChI key

PMHVFNYNPNKNRO-UHFFFAOYSA-N
NTD

wwPDB Information

Atom count

33 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned