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- ChemComp-WI6: 1,4,5,6-Tetrahydronicotinamide adenine dinucleotide -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: WI6
NameName: 1,4,5,6-Tetrahydronicotinamide adenine dinucleotide
Synonyms: [[(2R,3S,4R,5R)-5-[(3S)-3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2- ...Synonyms: [[(2R,3S,4R,5R)-5-[(3S)-3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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Chemical information

Composition
Formula: C21H31N7O14P2 / Number of atoms: 75 / Formula weight: 667.457 / Formal charge: 0
Others

8qnp

Type: non-polymer / PDB classification: HETAIN / Three letter code: WI6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QNP
History
Create componentOct 4, 2023
Modify nameNov 11, 2023
Initial releaseJan 17, 2024
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

CACTVS 3.385NC(=O)[CH]1CN(CC=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C5)C(=O)N)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@@H]1CN(CC=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CC=C[C@@H](C5)C(=O)N)O)O)O)O)N

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InChI

InChI 1.06InChI=1S/C21H31N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,7-11,13-16,20-21,29-32H,3-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t9-,10+,11?,13+,14?,15+,16?,20+,21?/m0/s1

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InChIKey

InChI 1.06GFDCQHGWOHYWLP-XQYAFYQJSA-N

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PDB entries

Showing all 6 items

PDB-8qn3:
OPR3 wildtype in complex with NADH4

PDB-8qnp:
OPR3 with redesigned loop 6 (9aa) in complex with NADH4

PDB-8qnx:
OPR3 variant with redesigned loop 6 (8aa) in complex with NADH4

PDB-8qo6:
OPR3 variant R283D in complex with NADH4

PDB-8qo8:
OPR3 variant R283E in complex with NADH4

PDB-9fcp:
OPR3 loop swap variant L6(AchrOYE4) in complex with NADH4

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