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- ChemComp-TIP: (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a... -

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Basic information

EntryDatabase: PDB chemical components / ID: TIP
NameName: (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate

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Chemical information

Composition
Formula: C20H36O7P2 / Number of atoms: 65 / Formula weight: 450.443 / Formal charge: 0
Others

3w3i
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TIP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W3I
History
Create componentJan 10, 2013
Initial releaseFeb 26, 2014
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=P(O)(O)OP(=O)(O)OC/C=C(\C)CCC2(C(CC=C1C(CCCC12)(C)C)C)C
CACTVS 3.370C[CH]1CC=C2[CH](CCCC2(C)C)[C]1(C)CCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC1CC=C2C(C1(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCCC2(C)C

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SMILES CANONICAL

CACTVS 3.370C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC2(C)C

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InChI

InChI 1.03InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1

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InChIKey

InChI 1.03BPSHPRCHMGHBGC-AHKHSGQUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate

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