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- ChemComp-T4P: 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: T4P
NameName: 3-{2,6,8-trioxo-9-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7H-purin-7-yl}propyl dihydrogen phosphate

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Chemical information

Composition
Formula: C13H21N4O11P / Number of atoms: 50 / Formula weight: 440.3 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: T4P
History
Create componentJun 18, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
OpenEye OEToolkits 1.5.0C(CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](O)[C@H](O)[C@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
OpenEye OEToolkits 1.5.0C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@H]([C@@H](CO)O)O)O)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9-/m1/s1

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InChIKey

InChI 1.03KPHFGOGGKPGLTM-ZXFLCMHBSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-deoxy-5-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol
OpenEye OEToolkits 1.5.03-[2,6,8-trioxo-9-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1w19:
Lumazine Synthase from Mycobacterium tuberculosis bound to 3-(1,3,7- trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)propane 1-phosphate

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