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- ChemComp-GBO: (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno... -

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Basic information

EntryDatabase: PDB chemical components / ID: GBO
NameName: (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate
Synonyms: Biotin-GPP

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Chemical information

Composition
Formula: C20H35N3O9P2S / Number of atoms: 70 / Formula weight: 555.519 / Formal charge: 0
Others

3eu5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GBO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EU5
History
Create componentOct 15, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / SureChEMBL / ZINC / 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=C1NC2C(SCC2N1)CCCCC(=O)NCC(=C/CCC(=C/COP(=O)(O)OP(=O)(O)O)/C)/C
CACTVS 3.341CC(CCC=C(C)CNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNC(=O)CCCCC1C2C(CS1)NC(=O)N2

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SMILES CANONICAL

CACTVS 3.341C\C(CC\C=C(/C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)=C/CO[P@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)/CC\C=C(/C)\CNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2

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InChI

InChI 1.03InChI=1S/C20H35N3O9P2S/c1-14(10-11-31-34(29,30)32-33(26,27)28)6-5-7-15(2)12-21-18(24)9-4-3-8-17-19-16(13-35-17)22-20(25)23-19/h7,10,16-17,19H,3-6,8-9,11-13H2,1-2H3,(H,21,24)(H,29,30)(H2,22,23,25)(H2,26,27,28)/b14-10+,15-7+/t16-,17-,19-/m0/s1

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InChIKey

InChI 1.03XZJFCDBLIMGOSX-VRLLXNLQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0[(2E,6E)-8-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoylamino]-3,7-dimethyl-octa-2,6-dienyl] phosphono hydrogen phosphate

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PDB entries

Showing all 2 items

PDB-3eu5:
Crystal structure of FTase(ALPHA-subunit; BETA-subunit DELTA C10) in complex with BiotinGPP

PDB-3euv:
Crystal structure of FTase(ALPHA-subunit; BETA-subunit DELTA C10, W102T, Y154T) in complex with BiotinGPP

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