DND

NICOTINIC ACID ADENINE DINUCLEOTIDE

Created:	2001-04-16
Last modified:	2020-06-05

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22 entries where DND is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	71
Chiral Atom Count	8
Bond Count	75
Aromatic Bond Count	16

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Chemical Component Summary
Name	NICOTINIC ACID ADENINE DINUCLEOTIDE
Synonyms	DEAMIDO-NAD+
Systematic Name (OpenEye OEToolkits)	1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
Formula	C₂₁ H₂₇ N₆ O₁₅ P₂
Molecular Weight	665.418
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c[n+](c1)[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)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKey	InChI	1.03	SENPVEZBRZQVST-HISDBWNOSA-O

Drug Info: DrugBank

DrugBank ID	DB04099
Name	Deamido-Nad+
Groups	experimental
Synonyms	Deamido-Nad+

Drug Targets

Name	Target Sequence	Pharmacological Action
NH(3)-dependent NAD(+) synthetase	MTLQQQIIKALGAKPQINAEEEIRRSVDFLKSYLQTYPFIKSLVLGISGG...	unknown
NH(3)-dependent NAD(+) synthetase	MSMQEKIMRELHVKPSIDPKQEIEDRVNFLKQYVKKTGAKGFVLGISGGQ...	unknown
Nicotinamide mononucleotide adenylyltransferase 1	MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISP...	unknown
Nicotinate-nucleotide adenylyltransferase	MKKIGIFGGTFDPPHNGHLLMANEVLYQAGLDEIWFMPNQIPPHKQNEDY...	unknown
Nicotinamide mononucleotide adenylyltransferase 3	MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVN...	unknown
NH(3)-dependent NAD(+) synthetase	MQKDYQKLIVYLCDFLEKEVQKRGFKKVVYGLSGGLDSAVVGVLCQKVFK...	unknown
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682