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- ChemComp-DQV: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrof... -

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Basic information

EntryDatabase: PDB chemical components / ID: DQV
NameName: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

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Chemical information

Composition
Formula: C22H28N6O14P2 / Number of atoms: 72 / Formula weight: 662.437 / Formal charge: 0
Others

6bhv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DQV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BHV
History
Create componentNov 1, 2017
Initial releaseFeb 28, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=P(O)(OP(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(C3O)O)OCC5C(O)C(C(c4cccc(c4)C(=O)N)O5)O
CACTVS 3.385NC(=O)c1cccc(c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cccc(c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H28N6O14P2/c23-19-13-21(26-7-25-19)28(8-27-13)22-17(32)15(30)12(41-22)6-39-44(36,37)42-43(34,35)38-5-11-14(29)16(31)18(40-11)9-2-1-3-10(4-9)20(24)33/h1-4,7-8,11-12,14-18,22,29-32H,5-6H2,(H2,24,33)(H,34,35)(H,36,37)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,18+,22-/m1/s1

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InChIKey

InChI 1.03HNKKJJHKTPALEK-RACQCECLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},4~{R},5~{S})-5-(3-aminocarbonylphenyl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 5 items

PDB-6bhv:
Human PARP-1 bound to NAD+ analog benzamide adenine dinucleotide (BAD)

PDB-6ygg:
NADase from Aspergillus fumigatus complexed with a substrate anologue

PDB-9bpy:
Human PARP1 ART domain bound to NAD+ analogs benzamide adenine dinucleotide and carba-NAD+

PDB-9dmc:
Human PARP1 ART domain bound to NAD+ analog benzamide adenine dinucleotide and ADP-ribose

PDB-9muo:
Cryo-EM structure of CRISPR-associated cA4 bound Cat1 Pentagonal filament assembly in the presence of NAD analog BAD

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