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- ChemComp-CXR: CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE -

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Basic information

EntryDatabase: PDB chemical components / ID: CXR
NameName: cyclic adenosine diphosphate-ribose / Synonyms: CYCLIC ADP-RIBOSE

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Chemical information

Composition
Formula: C15H21N5O13P2 / Number of atoms: 56 / Formula weight: 541.3 / Formal charge: 0
Others

2o3s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CXR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2O3S
History
Create componentOct 5, 2005
Modify descriptorJun 4, 2011
Other modificationNov 14, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 12.01O=P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C(O)C3O)COP(=O)(O)O4)C(O)C5O)O
CACTVS 3.370O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc45
OpenEye OEToolkits 1.7.2c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(O5)N(C2=N)C=N3)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45
OpenEye OEToolkits 1.7.2[H]/N=C/1\c2c3n(cn2)C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(N1C=N3)O5)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/b16-12+/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

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InChIKey

InChI 1.03BQOHYSXSASDCEA-JDDYZZJWSA-N

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PDB entries

Showing all 4 items

PDB-2o3q:
Structural Basis for Formation and Hydrolysis of Calcium Messenger Cyclic ADP-ribose by Human CD38

PDB-2o3r:
Structural Basis for Formation and Hydrolysis of Calcium Messenger Cyclic ADP-ribose by Human CD38

PDB-2o3s:
Structural Basis for Formation and Hydrolysis of Calcium Messenger Cyclic ADP-ribose by Human CD38

PDB-3zwm:
Crystal structure of ADP ribosyl cyclase complexed with substrate NAD and product cADPR

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