5CA

5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE

Created:	2003-01-07
Last modified:	2011-06-04

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4 entries where 5CA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	5
Bond Count	50
Aromatic Bond Count	10

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Chemical Component Summary
Name	5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2R)-2-amino-3-sulfanyl-propanoyl]sulfamate
Formula	C₁₃ H₁₉ N₇ O₇ S₂
Molecular Weight	449.463
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CS
SMILES	CACTVS	3.341	N[CH](CS)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CS)N)O)O)N
Canonical SMILES	CACTVS	3.341	N[C@@H](CS)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CS)N)O)O)N
InChI	InChI	1.03	InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKey	InChI	1.03	FTSDEWPMACCNGN-YTMOPEAISA-N

Drug Info: DrugBank

DrugBank ID	DB02684
Name	5'-O-(L-Cysteinylsulfamoyl)adenosine
Groups	experimental
Synonyms	5'-O-(N-(L-Cysteinyl)-sulfamoyl)adenosine 5'-O-(L-Cysteinylsulfamoyl)adenosine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Bifunctional glutamate/proline--tRNA ligase	MATLSLTVNSGDPPLGALLAVEHVKDDVSISVEEGKENILHVSENVIFTD...	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