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- ChemComp-ECP: (2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecah... -

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Basic information

EntryDatabase: PDB chemical components / ID: ECP
NameName: (2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-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

3wbv
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ECP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WBV
History
Create componentJun 6, 2013
Initial releaseFeb 4, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / KEGG_Ligand / LipidMaps / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / 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)CCC1C(=C)\CCC2C(CCCC12C)(C)C
CACTVS 3.370CC(CC[CH]1C(=C)CC[CH]2C(C)(C)CCC[C]12C)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(=CCOP(=O)(O)OP(=O)(O)O)CCC1C(=C)CCC2C1(CCCC2(C)C)C

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SMILES CANONICAL

CACTVS 3.370C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)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)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1

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InChIKey

InChI 1.03JCAIWDXKLCEQEO-PGHZQYBFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6[(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate

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The complex structure of KS-D75C with substrate CPP

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