Chemical Components in the PDB

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3NZ : Summary

Code

3NZ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine
OpenEye OEToolkits 1.7.6 (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

Formal charge

0

Molecular weight

443.456 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

FEUXXQHFLIJGOX-GJIZYBQMSA-N
3NZ

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-14

Last modified at

2014-05-23

Status

Released

Obsoleted

Not Assigned