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Summary Geometry Related PDB entries

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Summary

Name:	(1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
Formula:	C17 H22 N2 O6 S
Formal charge:	0
Formula weight:	382.431 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{R},2~{S})-2-[(5-aminocarbonyl-3-ethoxycarbonyl-4-methyl-thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1sc(c(C)c1C(=O)OCC)C(N)=O)C1CCCCC1C(=O)O
InChI	InChI	1.06	InChI=1S/C17H22N2O6S/c1-3-25-17(24)11-8(2)12(13(18)20)26-15(11)19-14(21)9-6-4-5-7-10(9)16(22)23/h9-10H,3-7H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t9-,10+/m0/s1
InChIKey	InChI	1.06	AGKODQIAZDTMGB-VHSXEESVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1c(C)c(sc1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)C(N)=O
SMILES	CACTVS	3.385	CCOC(=O)c1c(C)c(sc1NC(=O)[CH]2CCCC[CH]2C(O)=O)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(sc1NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C(=O)N)C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(sc1NC(=O)C2CCCCC2C(=O)O)C(=O)N)C

221051

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