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- ChemComp-CPA: 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE -

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Open data


ID or keywords:

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Basic information

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

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Chemical information

Composition
Formula: C19H25N8O9P / Number of atoms: 62 / Formula weight: 540.424 / Formal charge: 0
Others

1rpg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CPA / Model coordinates PDB-ID: 1RPG
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / 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=C1N=C(N)C=CN1C5OC(CO)C(OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)CC4O)C5
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O[P](O)(=O)OC[CH]3O[CH](C[CH]3O)n4cnc5c(N)ncnc45)[CH](CO)O2
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O)N

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O[P@@](O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](CO)O2
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[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

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InChI

InChI 1.03InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11+,12+,14+,15+/m0/s1

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InChIKey

InChI 1.03LYWWDKIADIGKTH-IDMWBNCISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl [(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl hydrogen (R)-phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 3 items

PDB-1r5c:
X-ray structure of the complex of Bovine seminal ribonuclease swapping dimer with d(CpA)

PDB-1rpg:
STRUCTURES OF RNASE A COMPLEXED WITH 3'-CMP AND D(CPA): ACTIVE SITE CONFORMATION AND CONSERVED WATER MOLECULES

PDB-1tq9:
Non-covalent swapped dimer of Bovine Seminal Ribonuclease in complex with 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE

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