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- ChemComp-P1D: ((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO-3H-PYRROLO... -

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Basic information

EntryDatabase: PDB chemical components / ID: P1D
NameName: ((2S,3as,4R,6S)-4-(hydroxymethyl)-6-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-D]pyrimidin-7-yl)-tetrahydrofuro[3,4-D][1,3]dioxo
Synonyms: 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

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Chemical information

Composition
Formula: C13H16N3O8P / Number of atoms: 41 / Formula weight: 373.255 / Formal charge: 0
Others

2ai2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P1D / Model coordinates PDB-ID: 2AI2
History
Create componentAug 4, 2005
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=C1NC=Nc2c1ncc2C3OC(C4OC(OC34)CP(=O)(O)O)CO
CACTVS 3.341OC[CH]1O[CH]([CH]2O[CH](C[P](O)(O)=O)O[CH]12)c3c[nH]c4C(=O)NC=Nc34
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H]([C@@H]2O[C@H](C[P](O)(O)=O)O[C@H]12)c3c[nH]c4C(=O)NC=Nc34
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@H](O4)CP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1

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InChIKey

InChI 1.03ZOEDLCUBOBTIHG-USQSKNHBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-1,4-anhydro-1-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-O-[(1S)-2-phosphonoethylidene]-D-ribitol
OpenEye OEToolkits 1.5.0[(2S,3aS,4S,6R,6aR)-6-(hydroxymethyl)-4-(4-oxo-3,5-dihydropyrrolo[4,5-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-2-yl]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-2ai2:
Purine nucleoside phosphorylase from calf spleen

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