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- ChemComp-RSX: (4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphon... -

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Basic information

EntryDatabase: PDB chemical components / ID: RSX
NameName: (4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)

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Chemical information

Composition
Formula: C8H17NO6P2 / Number of atoms: 34 / Formula weight: 285.171 / Formal charge: 0
Others

3cp6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RSX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CP6
History
Create componentApr 3, 2008
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 10.04O=P(O)(O)C2(CC1C(NCCC1)C2)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C1(C[CH]2CCCN[CH]2C1)[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1CC2CC(CC2NC1)(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)C1(C[C@@H]2CCCN[C@@H]2C1)[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1C[C@H]2CC(C[C@H]2NC1)(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C8H17NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h6-7,9H,1-5H2,(H2,10,11,12)(H2,13,14,15)/t6-,7+/m0/s1

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InChIKey

InChI 1.03JWOKHNWVYMHFTC-NKWVEPMBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
OpenEye OEToolkits 1.5.0[(4aS,7aR)-6-phosphono-1,2,3,4,4a,5,7,7a-octahydrocyclopenta[b]pyridin-6-yl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-3cp6:
Crystal structure of human farnesyl diphosphate synthase (T201A mutant) complexed with Mg and biphosphonate inhibitor

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