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- ChemComp-TE2: 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TE2
NameName: 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide

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Chemical information

Composition
Formula: C47H61N5O3S / Number of atoms: 117 / Formula weight: 776.084 / Formal charge: 0
Others

3nj9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TE2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NJ9
History
Create componentJul 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=S(=O)(N)c1ccc(cc1)CCC(=O)NCCCCCCNC=4/C(=C\C=C3\N(c2ccccc2C3(C)C)C)CCCC=4C\C=C6/N(c5ccccc5C6(C)C)C
CACTVS 3.370CN1c2ccccc2C(C)(C)C1=CCC3=C(NCCCCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(CCC3)=CC=C5N(C)c6ccccc6C5(C)C
OpenEye OEToolkits 1.7.0CC1(c2ccccc2N(C1=CCC3=C(C(=CC=C4C(c5ccccc5N4C)(C)C)CCC3)NCCCCCCNC(=O)CCc6ccc(cc6)S(=O)(=O)N)C)C

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SMILES CANONICAL

CACTVS 3.370CN\1c2ccccc2C(C)(C)C\1=C/CC3=C(NCCCCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(\CCC3)=C/C=C\5N(C)c6ccccc6C\5(C)C
OpenEye OEToolkits 1.7.0CC\1(c2ccccc2N(/C1=C\CC3=C(/C(=C\C=C\4/C(c5ccccc5N4C)(C)C)/CCC3)NCCCCCCNC(=O)CCc6ccc(cc6)S(=O)(=O)N)C)C

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InChI

InChI 1.03InChI=1S/C47H61N5O3S/c1-46(2)38-18-9-11-20-40(38)51(5)42(46)29-25-35-16-15-17-36(26-30-43-47(3,4)39-19-10-12-21-41(39)52(43)6)45(35)50-33-14-8-7-13-32-49-44(53)31-24-34-22-27-37(28-23-34)56(48,54)55/h9-12,18-23,25,27-30,50H,7-8,13-17,24,26,31-33H2,1-6H3,(H,49,53)(H2,48,54,55)/b35-25-,42-29+,43-30-

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InChIKey

InChI 1.03KNDSETYOKYYUHZ-OLEWYFQESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide
OpenEye OEToolkits 1.7.03-(4-sulfamoylphenyl)-N-[6-[[(6Z)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]hexyl]propanamide

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PDB entries

Showing all 1 items

PDB-3nj9:
Crystal structure of carbonic anhydrase II in complex with a Nir inhibitor

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