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- ChemComp-RFB: LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANT... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RFB
NameName: lambda-bis(2,2'-bipyridine)-(5-methyl-2-2'-bipyridine)-C2-adamantane ruthenium (ii)

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Chemical information

Composition
Formula: C54H75F8N7Ru / Number of atoms: 145 / Formula weight: 1075.277 / Formal charge: 2
Others

1k2o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RFB / Model coordinates PDB-ID: 1K2O
History
Create componentOct 4, 2001
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 10.04FC4C(F)C(NC3C1CC2CC(C1)CC3C2)C(F)C(F)C4C5C(F)C(F)C(C(F)C5F)CC6CC8N(CC6)[Ru+2]%11%13(N7CCC(=CC78)C)(n9C=CCCc9c%10C=CCCn%10%11)n%14c(c%12n%13CCCC%12)CCCC%14
CACTVS 3.341CC1=C[CH]2[CH]3C[CH](CCN3[Ru++]45(N2CC1)(N6CCCCC6=C7CCCCN47)N8CCC=CC8=C9CCC=CN59)C[CH]%10[CH](F)[CH](F)[CH]([CH](F)[CH]%10F)[CH]%11[CH](F)[CH](F)[CH](N[CH]%12C%13CC%14CC(C%13)CC%12C%14)[CH](F)[CH]%11F
OpenEye OEToolkits 1.5.0CC1=CC2C3CC(CCN3[Ru+2]45(N2CC1)(N6CCCCC6=C7N4CCCC7)N8CCC=CC8=C9N5C=CCC9)CC1C(C(C(C(C1F)F)C1C(C(C(C(C1F)F)NC1C2CC3CC(C2)CC1C3)F)F)F)F

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SMILES CANONICAL

CACTVS 3.341CC1=C[C@H]2[C@@H]3C[C@H](CCN3[Ru++]45(N2CC1)(N6CCCCC6=C7CCCCN47)N8CCC=CC8=C9CCC=CN59)C[C@@H]%10[C@@H](F)[C@H](F)[C@H]([C@H](F)[C@H]%10F)[C@@H]%11[C@H](F)[C@@H](F)[C@@H](N[C@H]%12C%13CC%14CC(C%13)CC%12C%14)[C@@H](F)[C@@H]%11F
OpenEye OEToolkits 1.5.0CC1=CC2C3CC(CCN3[Ru+2]45(N2CC1)(N6CCCCC6=C7N4CCCC7)N8CCC=CC8=C9N5C=CCC9)CC1C(C(C(C(C1F)F)C1C(C(C(C(C1F)F)NC1C2CC3CC(C2)CC1C3)F)F)F)F

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InChI

InChI 1.03InChI=1S/C34H47F8N3.C10H16N2.C10H12N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6,15-34,45H,2-5,7-13H2,1H3;1-8H2;1,4-5,8H,2-3,6-7H2;/q3*-2;+8/b;2*10-9-;/t15-,16-,17+,18-,19+,20-,21?,22?,23?,24-,25-,26+,27-,28+,29?,30-,31?,32?,33-,34?;;;/m1.../s1

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InChIKey

InChI 1.03QXSHRHKMCRAIGC-DMCKNCFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-({(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1~3,7~]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~]ruthenium(2+)

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PDB entries

Showing all 1 items

PDB-1k2o:
Cytochrome P450Cam with Bound BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)

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