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- ChemComp-XDA: 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylca... -

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Basic information

EntryDatabase: PDB chemical components / ID: XDA
NameName: 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate

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Chemical information

Composition
Formula: C20H28N3O8P / Number of atoms: 60 / Formula weight: 469.425 / Formal charge: 0
Others

4o5t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XDA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O5T
History
Create componentJan 7, 2014
Initial releaseJun 4, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01O=P(O)(O)OCCNC(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C)C
CACTVS 3.385CN(C)C(=O)[CH]1CCC=C[CH]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CN(C)C(=O)C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C20H28N3O8P/c1-23(2)19(25)16-5-3-4-6-17(16)22-20(26)30-13-14-7-9-15(10-8-14)18(24)21-11-12-31-32(27,28)29/h4,6-10,16-17H,3,5,11-13H2,1-2H3,(H,21,24)(H,22,26)(H2,27,28,29)/t16-,17+/m0/s1

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InChIKey

InChI 1.03MBWSSOJOAZHENI-DLBZAZTESA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
OpenEye OEToolkits 1.7.6[4-(2-phosphonooxyethylcarbamoyl)phenyl]methyl N-[(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4o5t:
Crystal structure of Diels-Alderase CE20 in complex with a product analog

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