3NZ

3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine

Created:	2014-05-14
Last modified:	2014-05-28

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1 entries where 3NZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	5
Bond Count	60
Aromatic Bond Count	16

2D diagram of 3NZ

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Chemical Component Summary
Name	3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine
Systematic Name (OpenEye OEToolkits)	(2S)-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-3-(4-methoxyphenyl)propanamide
Formula	C₂₀ H₂₅ N₇ O₅
Molecular Weight	443.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc4ccc(OC)cc4
SMILES	CACTVS	3.385	COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(N)ncnc34)cc1
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N)CO)N
Canonical SMILES	CACTVS	3.385	COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(N)ncnc34)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO)N
InChI	InChI	1.03	InChI=1S/C20H25N7O5/c1-31-11-4-2-10(3-5-11)6-12(21)19(30)26-14-13(7-28)32-20(16(14)29)27-9-25-15-17(22)23-8-24-18(15)27/h2-5,8-9,12-14,16,20,28-29H,6-7,21H2,1H3,(H,26,30)(H2,22,23,24)/t12-,13+,14+,16+,20+/m0/s1
InChIKey	InChI	1.03	FEUXXQHFLIJGOX-GJIZYBQMSA-N

Related Resource References

Resource Name	Reference
PubChem	11015717

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.