Chemical Components in the PDB

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T7P : Summary

Code

T7P

One-letter code

X

Molecule name

N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{R})-1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]-~{N}-(4-fluorophenyl)ethanamide

Formula

C12 H12 F N O3 S

Formal charge

0

Molecular weight

269.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C=CS(C1)(=O)=O)N(C(C)=O)c2ccc(F)cc2
SMILES CACTVS 3.385 CC(=O)N([CH]1C[S](=O)(=O)C=C1)c2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N(c1ccc(cc1)F)C2CS(=O)(=O)C=C2
Canonical SMILES CACTVS 3.385 CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N(c1ccc(cc1)F)[C@H]2CS(=O)(=O)C=C2

IUPAC InChI

InChI=1S/C12H12FNO3S/c1-9(15)14(11-4-2-10(13)3-5-11)12-6-7-18(16,17)8-12/h2-7,12H,8H2,1H3/t12-/m1/s1

IUPAC InChI key

ZNQRDHIQBZKZBG-GFCCVEGCSA-N
T7P

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned