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- ChemComp-A3C: 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: A3C
NameName: 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate
Synonyms: 13-aza-13,14-dihydrocopalyl diphosphate

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Chemical information

Composition
Formula: C19H37NO7P2 / Number of atoms: 66 / Formula weight: 453.447 / Formal charge: 0
Others

3p5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A3C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P5P
History
Create componentOct 22, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 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=P(O)(O)OP(=O)(O)OCCN(C)CCC1C(=C)\CCC2C(CCCC12C)(C)C
CACTVS 3.370CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[CH]1C(=C)CC[CH]2C(C)(C)CCC[C]12C
OpenEye OEToolkits 1.7.0CC1(CCCC2(C1CCC(=C)C2CCN(C)CCOP(=O)(O)OP(=O)(O)O)C)C

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SMILES CANONICAL

CACTVS 3.370CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
OpenEye OEToolkits 1.7.0C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[N@@](C)CCO[P@](=O)(O)OP(=O)(O)O)(C)C

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InChI

InChI 1.03InChI=1S/C19H37NO7P2/c1-15-7-8-17-18(2,3)10-6-11-19(17,4)16(15)9-12-20(5)13-14-26-29(24,25)27-28(21,22)23/h16-17H,1,6-14H2,2-5H3,(H,24,25)(H2,21,22,23)/t16-,17-,19+/m0/s1

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InChIKey

InChI 1.03ZYKKZQANNLZNRN-JENIJYKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate
OpenEye OEToolkits 1.7.02-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl-methyl-amino]ethyl phosphono hydrogen phosphate

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PDB entries

Showing all 2 items

PDB-3p5p:
Crystal Structure of Taxadiene Synthase from Pacific Yew (Taxus brevifolia) in complex with Mg2+ and 13-aza-13,14-dihydrocopalyl diphosphate

PDB-3pyb:
Crystal structure of ent-copalyl diphosphate synthase from Arabidopsis thaliana in complex with 13-aza-13,14-dihydrocopalyl diphosphate

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