Chemical Components in the PDB

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TSN : Summary

Code

TSN

One-letter code

X

Molecule name

TRICHOSTATIN A

Synonyms

7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OXO-2,4-HEPTADIENAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
OpenEye OEToolkits 1.5.0 (2E,4E,6R)-7-(4-dimethylaminophenyl)-N-hydroxy-4,6-dimethyl-7-oxo-hepta-2,4-dienamide

Formula

C17 H22 N2 O3

Formal charge

0

Molecular weight

302.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NO)\C=C\C(=C\C(C(=O)c1ccc(N(C)C)cc1)C)C
SMILES CACTVS 3.341 C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
Canonical SMILES CACTVS 3.341 C[C@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C

IUPAC InChI

InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

IUPAC InChI key

RTKIYFITIVXBLE-QEQCGCAPSA-N
TSN

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned