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- ChemComp-N1C: N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE -

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Basic information

EntryDatabase: PDB chemical components / ID: N1C
NameName: N1-cyclic inosine 5'-diphosphoribose

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Chemical information

Composition
Formula: C15H20N4O14P2 / Number of atoms: 55 / Formula weight: 542.285 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: N1C / Ideal coordinates details: Corina
History
Create componentApr 13, 2007
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

ACDLabs 11.02O=C2N3C=Nc1n(cnc12)C5OC(COP(=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O
CACTVS 3.352O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)[N]2C=Nc45
OpenEye OEToolkits 1.7.0c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(O5)N(C2=O)C=N3)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352O[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(=O)[N@]2C=Nc45
OpenEye OEToolkits 1.7.0c1nc2c3n1[C@H]4[C@@H](C(C(O4)CO[P@@](=O)(O[P@](=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N(C2=O)C=N3)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H20N4O14P2/c20-8-5-1-29-34(25,26)33-35(27,28)30-2-6-9(21)11(23)15(32-6)19-4-17-12-7(13(19)24)16-3-18(12)14(31-5)10(8)22/h3-6,8-11,14-15,20-23H,1-2H2,(H,25,26)(H,27,28)/t5?,6-,8-,9-,10-,11-,14-,15-/m1/s1

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InChIKey

InChI 1.03REBZYOYBILSKBL-ATYUDWGKSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2R,3R,4S,5R,8S,10S,13S,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-trien-24-one 8,10-dioxide (non-preferred name)

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PDB entries

Showing all 3 items

PDB-2pgj:
Catalysis associated conformational changes revealed by human cd38 complexed with a non-hydrolyzable substrate analog

PDB-2pgl:
Catalysis associated conformational changes revealed by human CD38 complexed with a non-hydrolyzable substrate analog

PDB-3i9l:
Crystal structure of ADP ribosyl cyclase complexed with N1-cIDPR

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