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- ChemComp-3PD: 2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIHYDRO-6H-PU... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3PD
NameName: 2-amino-9-(2-deoxy-3-O-phosphonopentofuranosyl)-1,9-dihydro-6H-purin-6-one
Synonyms: 2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE

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Chemical information

Composition
Formula: C10H14N5O7P / Number of atoms: 37 / Formula weight: 347.221 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3PD
History
Create componentApr 14, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / Nikkaji / PubChem / PubChem_TPharma / 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=C1c2ncn(c2N=C(N)N1)C3OC(C(OP(=O)(O)O)C3)CO
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O[P](O)(O)=O)[CH](CO)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)CO)OP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)OP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

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InChIKey

InChI 1.03QQMSZHORHNORLP-KVQBGUIXSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-3'-guanylic acid
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-2djh:
Crystal structure of the carboxy-terminal ribonuclease domain of Colicin E5

PDB-3vj7:
Crystal structure of the carboxy-terminal ribonuclease domain of Colicin E5 R33Q mutant

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