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- ChemComp-CAG: GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER] -

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Basic information

EntryDatabase: PDB chemical components / ID: CAG
NameName: guanosine 5'-triphosphate P3-[1-(2-nitrophenyl)ethyl ester]

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Chemical information

Composition
Formula: C18H23N6O16P3 / Number of atoms: 66 / Formula weight: 672.327 / Formal charge: 0
Others

1gnr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CAG / Model coordinates PDB-ID: 1PLJ,1GNR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04[O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O)C
CACTVS 3.341C[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC(c1ccccc1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=O
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1[N+](=O)[O-])O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O

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InChI

InChI 1.03InChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03NYWDUFBXCCSYMK-JPDTYCKISA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(S)-hydroxy{[(S)-hydroxy({(S)-hydroxy[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]guanosine
OpenEye OEToolkits 1.5.0[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(1R)-1-(2-nitrophenyl)ethyl] hydrogen phosphate

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PDB entries

Showing all 5 items

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

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

PDB-1plj:
CRYSTALLOGRAPHIC STUDIES ON P21H-RAS USING SYNCHROTRON LAUE METHOD: IMPROVEMENT OF CRYSTAL QUALITY AND MONITORING OF THE GTPASE REACTION AT DIFFERENT TIME POINTS

PDB-2cl6:
CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH S-caged GTP

PDB-2evw:
Crystal structure analysis of a fluorescent form of H-Ras p21 in complex with R-caged GTP

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