Chemical Components in the PDB

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TCW : Summary

Code

TCW

One-letter code

X

Molecule name

Tolcapone

Synonyms

(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
OpenEye OEToolkits 1.7.2 (4-methylphenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone

Formula

C14 H11 N O5

Formal charge

0

Molecular weight

273.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)cc(O)c2O
SMILES CACTVS 3.370 Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

IUPAC InChI key

MIQPIUSUKVNLNT-UHFFFAOYSA-N
TCW

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-09

Last modified at

2012-01-27

Status

Released

Obsoleted

Not Assigned