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- ChemComp-CGP: 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: CGP
NameName: 2'-deoxycytidine-2'-deoxyguanosine-3',5'-monophosphate

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Chemical information

Composition
Formula: C19H25N8O10P / Number of atoms: 63 / Formula weight: 556.423 / Formal charge: 0
Others

1rca

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CGP / Model coordinates PDB-ID: 1RCA
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)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)[C@@H](CO[P](O)(=O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@@H]4C[C@@H](O[C@H]4CO)N5C=CC(=NC5=O)N)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9?,10?,11+,13+,14?/m0/s1

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InChIKey

InChI 1.03OBCJQWSXSLYWHI-GVKYBDNRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl [(2S,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-1rca:
STRUCTURE OF THE CRYSTALLINE COMPLEX OF DEOXYCYTIDYLYL-3',5'-GUANOSINE (3',5'-DCPDG) CO-CRYSTALISED WITH RIBONUCLEASE AT 1.9 ANGSTROMS RESOLUTION. RETROBINDING IN PANCREATIC RNASEA IS INDEPENDENT OF MODE OF INHIBITOR INTROMISSION

PDB-3fl0:
X-ray structure of the non covalent swapped form of the Q28L/K31C/S32C mutant of bovine pancreatic ribonuclease in complex with 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE

PDB-3fl1:
X-ray structure of the non covalent swapped form of the A19P/Q28L/K31C/S32C mutant of bovine pancreatic ribonuclease in complex with 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE

PDB-3rid:
X-ray structure of the C-terminal swapped dimer of P114A variant of Ribonuclease A

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