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- ChemComp-0OD: trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0OD
NameName: trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+)
Synonyms: [Cp*(Biot-methylene)RhCl(H2O)2]+

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Chemical information

Composition
Formula: C21H32Cl3N3O2RhS / Number of atoms: 63 / Formula weight: 599.827 / Formal charge: 1
Others

4gjs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0OD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GJS
History
Create componentAug 21, 2012
Other modificationAug 27, 2012
Initial releaseFeb 8, 2013
Modify synonymsMar 1, 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 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NCCc37c4(C)c5(C)c6(C)C3(C)[Rh+]4567(Cl)(Cl)Cl
CACTVS 3.370CC1|2=C|3(C)[C]4(C)C|5(=C1(C)|[Rh+]|2|34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67
OpenEye OEToolkits 1.7.6CC12=C3([Rh+]145(C2(=C4(C53C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)C)(Cl)(Cl)Cl)C

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SMILES CANONICAL

CACTVS 3.370CC1|2=C|3(C)[C@@]4(C)C|5(=C1(C)|[Rh+]|2|34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67
OpenEye OEToolkits 1.7.6CC12=C3([Rh+]145(C2(=C4(C53C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)C)(Cl)(Cl)Cl)C

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InChI

InChI 1.03InChI=1S/C21H32N3O2S.3ClH.Rh/c1-12-13(2)15(4)16(14(12)3)9-10-22-19(25)8-6-5-7-18-20-17(11-27-18)23-21(26)24-20;;;;/h17-18,20H,5-11H2,1-4H3,(H,22,25)(H2,23,24,26);3*1H;/q;;;;+4/p-3/t17-,18-,20-;;;;/m0..../s1

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InChIKey

InChI 1.03ZUVIAMPSTWXRBZ-PCIMLXTCSA-K

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PDB entries

Showing all 4 items

PDB-4gjs:
Streptavidin-K121H

PDB-4gjv:
Streptavidin-S112H

PDB-8ojw:
Streptavidin WT artificial metalloenzyme for carboamination

PDB-8ojx:
Streptavidin S112YK121E artificial metalloenzyme for carboamination

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