ChemComp-RPD: (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE

Basic information

• Entry: Database: PDB chemical components / ID: RPD
• Name: Name: (C8-R)-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]

Chemical information

Composition

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

Others

1qf4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RPD / Model coordinates PDB-ID: 1QF4

History

Create component	Jul 8, 1999
Modify descriptor	Jun 4, 2011
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C(O)C(N(O)CO)CCCN2C(=O)C1(OC(C(O)C1O)COP(=O)(O)O)NC2=O
• CACTVS 3.341: OCN(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 1.5.0: C(CC(C(=O)O)N(CO)O)CN1C(=O)C2(C(C(C(O2)COP(=O)(O)O)O)O)NC1=O

SMILES CANONICAL

• CACTVS 3.341: OCN(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 1.5.0: C(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

InChI

• InChI 1.03: InChI=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+/m1/s1

InChIKey

• InChI 1.03: MAXSFYCTFIBEAR-OJMIUMIFSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 5-{(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)-D-norvaline
• OpenEye OEToolkits 1.5.0: (2R)-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

PDB entries

Showing all 1 items

PDB-1qf4:
DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE