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- ChemComp-RPL: (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: RPL
NameName: (C8-S)-hydantocidin 5'-phosphate
Synonyms: [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMETHYL]

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Chemical information

Composition
Formula: C13H22N3O13P / Number of atoms: 52 / Formula weight: 459.3 / Formal charge: 0
Others

1qf5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RPL / Model coordinates PDB-ID: 1QF5
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(O)C(N(O)CO)CCCN2C(=O)C1(OC(C(O)C1O)COP(=O)(O)O)NC2=O
CACTVS 3.341OCN(O)[CH](CCCN1C(=O)N[C]2(O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N(CO)O)CN1C(=O)C2(C(C(C(O2)COP(=O)(O)O)O)O)NC1=O

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SMILES CANONICAL

CACTVS 3.341OCN(O)[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)[N@](CO)O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC1=O

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InChI

InChI 1.03InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7+,8+,9+,13-/m0/s1

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InChIKey

InChI 1.03MAXSFYCTFIBEAR-FUIMDIGMSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]non-3-yl}-N-hydroxy-N-(hydroxymethyl)-L-norvaline
OpenEye OEToolkits 1.5.0(2S)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-7,9-dioxo-2-(phosphonooxymethyl)-1-oxa-6,8-diazaspiro[4.4]nonan-8-yl]-2-(hydroxy-(hydroxymethyl)amino)pentanoic acid

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PDB entries

Showing all 1 items

PDB-1qf5:
DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE

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