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Summary Geometry Related PDB entries

K03

Summary

Name:	N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
Formula:	C20 H26 N2 O2 S2
Formal charge:	0
Formula weight:	390.563 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)(C)C)N(CC)CC
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13
SMILES	CACTVS	3.341	CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)(C)C
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	BCQPPORYBRTCLZ-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

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