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- ChemComp-AGN: PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-2'-DEOXYGU... -

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Basic information

EntryDatabase: PDB chemical components / ID: AGN
NameName: phosphoaminophosphonic acid 3'-O-(N-methylanthraniloyl-2'-deoxyguanylate ester

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Chemical information

Composition
Formula: C18H24N7O13P3 / Number of atoms: 65 / Formula weight: 639.344 / Formal charge: 0
Others

1gnp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AGN / Model coordinates PDB-ID: 1GNP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / 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=P(O)(O)NP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)CC4OC(=O)c3ccccc3NC
CACTVS 3.341CNc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N

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SMILES CANONICAL

CACTVS 3.341CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N

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InChI

InChI 1.03InChI=1S/C18H24N7O13P3/c1-20-10-5-3-2-4-9(10)17(27)37-11-6-13(25-8-21-14-15(25)22-18(19)23-16(14)26)36-12(11)7-35-41(33,34)38-40(31,32)24-39(28,29)30/h2-5,8,11-13,20H,6-7H2,1H3,(H,33,34)(H3,19,22,23,26)(H4,24,28,29,30,31,32)/t11-,12+,13+/m0/s1

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InChIKey

InChI 1.03KKDONOVTNFZJLO-YNEHKIRRSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3'-O-{[2-(methylamino)phenyl]carbonyl}guanosine
OpenEye OEToolkits 1.5.0[[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylaminophenyl)carbonyloxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid

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PDB entries

Showing all 1 items

PDB-1gnp:
X-RAY CRYSTAL STRUCTURE ANALYSIS OF THE CATALYTIC DOMAIN OF THE ONCOGENE PRODUCT P21H-RAS COMPLEXED WITH CAGED GTP AND MANT DGPPNHP

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