MCN

PTERIN CYTOSINE DINUCLEOTIDE

Created:	1999-07-08
Last modified:	2011-06-04

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15 entries where MCN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	7
Bond Count	70
Aromatic Bond Count	11

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Chemical Component Summary
Name	PTERIN CYTOSINE DINUCLEOTIDE
Systematic Name (OpenEye OEToolkits)	[[(8R)-2-amino-4-hydroxy-6,7-bis-sulfanyl-8H-pyrano[5,6-g]pteridin-8-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
Formula	C₁₉ H₂₂ N₈ O₁₃ P₂ S₂
Molecular Weight	696.501
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(OCC1Oc2nc3nc(nc(O)c3nc2C(S)=C1S)N)OP(=O)(O)OCC5OC(N4C(=O)N=C(N)C=C4)C(O)C5O
SMILES	CACTVS	3.341	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3Oc4nc5nc(N)nc(O)c5nc4C(=C3S)S)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)O3)S)S)O)O
Canonical SMILES	CACTVS	3.341	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(=C3S)S)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)O3)S)S)O)O
InChI	InChI	1.03	InChI=1S/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H3,21,24,25,26,30)/t5-,6-,10-,11-,17-/m1/s1
InChIKey	InChI	1.03	RBWYFPNWTRZKKZ-LOIMWUFNSA-N

Drug Info: DrugBank

DrugBank ID	DB03300
Name	Pterin Cytosine Dinucleotide
Groups	experimental
Synonyms	Pterin Cytosine Dinucleotide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aldehyde oxidoreductase	METKTLIVNGMARRLLVSPNDLLVDVLRSQLQLTSVKVGCGKGQCGACTV...	unknown

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