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- ChemComp-4IR: {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4IR
NameName: {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(iii)
Synonyms: N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III)

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Chemical information

Composition
Formula: C28H45ClIrN5O4S2 / Number of atoms: 86 / Formula weight: 807.488 / Formal charge: 2
Others

3pk2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4IR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PK2
History
Create componentFeb 4, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationJun 29, 2018
Modify synonymsMar 13, 2021
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 12.01Cl[Ir+2]45678(N(S(=O)(=O)c3ccc(NC(=O)CCCCC2SCC1NC(=O)NC12)cc3)CCN4)c9(c5(C6(C7(C89C)C)C)C)C
CACTVS 3.385CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]89)cc7)(Cl)|[CH]1(C)C|4(=C|5(C)[CH]2|6C)C
OpenEye OEToolkits 1.7.6C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)Cl)C

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SMILES CANONICAL

CACTVS 3.385CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)(Cl)|[C@@H]1(C)C|4(=C|5(C)[C@@H]2|6C)C
OpenEye OEToolkits 1.7.6C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)Cl)C

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InChI

InChI 1.03InChI=1S/C18H27N5O4S2.C10H18.ClH.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-6-7(2)9(4)10(5)8(6)3;;/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);6-8H,1-5H3;1H;/q;;;+3/p-1/t14-,15-,17-;6-,7+,8-;;/m0.../s1

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InChIKey

InChI 1.03OPJZDGOSRZOXTM-DYKJULMGSA-M

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PDB entries

Showing all 6 items

PDB-3pk2:
Artificial Transfer Hydrogenases for the Enantioselective Reduction of Cyclic Imines

PDB-6ess:
Artificial imine reductase mutant S112A-N118P-K121A-S122M

PDB-6gmi:
Genetic Engineering of an Artificial Metalloenzyme for Transfer Hydrogenation of a Self-Immolative Substrate in E. coli's Periplasm.

PDB-6s4q:
scdSav(SASK) - Engineering Single-Chain Dimeric Streptavidin as Host for Artificial Metalloenzymes

PDB-6s50:
scdSav(SARK)mv2 - Engineering Single-Chain Dimeric Streptavidin as Host for Artificial Metalloenzymes

PDB-7b74:
Chimeric Streptavidin With A Dimerization Domain For Artificial Transfer Hydrogenation

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