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- ChemComp-CV1: (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,15-tetrahy... -

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Basic information

EntryDatabase: PDB chemical components / ID: CV1
NameName: (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8
Synonyms: 8-BROMO-CYCLIC-ADP-RIBOSE

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Chemical information

Composition
Formula: C15H21BrN5O13P2 / Number of atoms: 57 / Formula weight: 621.204 / Formal charge: 1
Others

3zwy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CV1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZWY
History
Create componentSep 7, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01Brc2nc1c(N)[n+]4cnc1n2C3OC(C(O)C3O)COP(=O)(OP(=O)(O)OCC5OC4C(O)C5O)O
CACTVS 3.370Nc1c2nc(Br)n3[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)[n+]1cnc23)[CH](O)[CH]4O
OpenEye OEToolkits 1.7.2c1nc2c3c([n+]1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(n2c(n3)Br)O5)O)O)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1c2nc(Br)n3[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)[n+]1cnc23)[C@@H](O)[C@H]4O
OpenEye OEToolkits 1.7.2c1nc2c3c([n+]1[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](n2c(n3)Br)O5)O)O)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C15H20BrN5O13P2/c16-15-19-6-11(17)20-3-18-12(6)21(15)14-10(25)8(23)5(33-14)2-31-36(28,29)34-35(26,27)30-1-4-7(22)9(24)13(20)32-4/h3-5,7-10,13-14,17,22-25H,1-2H2,(H2,26,27,28,29)/p-1/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1

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InChIKey

InChI 1.03WDGMEOAIDHHBSJ-AIKIOGRUSA-M

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PDB entries

Showing all 2 items

PDB-3zwy:
Crystal structure of ADP-ribosyl cyclase complexed with 8-bromo-ADP- ribose and cyclic 8-bromo-cyclic-ADP-ribose

PDB-6puu:
Human TRPM2 bound to 8-Br-cADPR and calcium

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