Chemical Components in the PDB

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K03 : Summary

Code

K03

One-letter code

X

Molecule name

N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N-diethyl-5,5-dimethyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.5.0 N,N-diethyl-5,5-dimethyl-2-(thiophen-2-ylcarbonylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxamide

Formula

C20 H26 N2 O2 S2

Formal charge

0

Molecular weight

390.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)(C)C)N(CC)CC
SMILES CACTVS 3.341 CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13
SMILES OpenEye OEToolkits 1.5.0 CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)(C)C
Canonical SMILES CACTVS 3.341 CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)(C)C

IUPAC InChI

InChI=1S/C20H26N2O2S2/c1-5-22(6-2)19(24)16-13-12-20(3,4)10-9-14(13)26-18(16)21-17(23)15-8-7-11-25-15/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,21,23)

IUPAC InChI key

BCQPPORYBRTCLZ-UHFFFAOYSA-N
K03

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned