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- ChemComp-9YP: {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9YP
NameName: {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid

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Chemical information

Composition
Formula: C12H21N5O9P2 / Number of atoms: 49 / Formula weight: 441.271 / Formal charge: 0
Others

5w8v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9YP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W8V
History
Create componentJun 27, 2017
Initial releaseAug 30, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01OP(O)(=O)CCOCC(COCP(O)(=O)O)Cn2c1N=C(N)NC(c1nc2)=O
CACTVS 3.385NC1=Nc2n(C[CH](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 2.0.6c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 2.0.6c1nc2c(n1C[C@H](COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1

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InChIKey

InChI 1.03VTOAZXSSULBZBZ-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
OpenEye OEToolkits 2.0.6[(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-5w8v:
HUMAN HGPRT in complex with [(2-[(guanin-9-yl)methyl]propane-1,3-diyl)bis(oxy)]bis(methylene)diphosphonic acid

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