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Summary Geometry Related PDB entries

K02

Summary

Name:	(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
Formula:	C19 H24 N2 O2 S2
Formal charge:	0
Formula weight:	376.536 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(5R)-N,N-diethyl-5-methyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits	1.5.0	(5R)-N,N-diethyl-5-methyl-2-(thiophen-2-ylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)C)N(CC)CC
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[C@@H](C)Cc13
SMILES	CACTVS	3.341	CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[CH](C)Cc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CC[C@H](C2)C
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)C
InChI	InChI	1.03	InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKey	InChI	1.03	UQKSYQYWUHUIEH-GFCCVEGCSA-N

223532

건을2024-08-07부터공개중

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