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- ChemComp-IOV: (1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: IOV
NameName: (1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C17H22N2O6S / Number of atoms: 48 / Formula weight: 382.431 / Formal charge: 0
Others

7g1q

Type: non-polymer / PDB classification: HETAIN / Three letter code: IOV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1Q
History
Create componentMay 5, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(Nc1sc(c(C)c1C(=O)OCC)C(N)=O)C1CCCCC1C(=O)O
CACTVS 3.385CCOC(=O)c1c(C)c(sc1NC(=O)[CH]2CCCC[CH]2C(O)=O)C(N)=O
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(c(sc1NC(=O)C2CCCCC2C(=O)O)C(=O)N)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1c(C)c(sc1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)C(N)=O
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(c(sc1NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C(=O)N)C

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06AGKODQIAZDTMGB-VHSXEESVSA-N

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SYSTEMATIC 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

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PDB entries

Showing all 2 items

PDB-7fvv:
Crystal Structure of human FABP4 in complex with (1S,2R)-2-[(5-carbamoyl-3-ethoxycarbonyl-4-methyl-2-thienyl)carbamoyl]cyclohexanecarboxylic acid

PDB-7g1q:
Crystal Structure of human FABP5 in complex with (1S,2R)-2-[(5-carbamoyl-3-ethoxycarbonyl-4-methyl-2-thienyl)carbamoyl]cyclohexanecarboxylic acid

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