Chemical Components in the PDB

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VQ1 : Summary

Code

VQ1

One-letter code

X

Molecule name

N-Acetylpuromycin

Synonyms

3'-[(N-acetyl-O-methyl-L-tyrosyl)amino]-3'-deoxy-N,N-dimethyladenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-[(N-acetyl-O-methyl-L-tyrosyl)amino]-3'-deoxy-N,N-dimethyladenosine
OpenEye OEToolkits 2.0.7 (2~{S})-2-acetamido-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

Formula

C24 H31 N7 O6

Formal charge

0

Molecular weight

513.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C(NC(C(NC(C)=O)Cc1ccc(OC)cc1)=O)C(CO)OC2n3cnc4c3ncnc4N(C)C)O
SMILES CACTVS 3.385 COc1ccc(C[CH](NC(C)=O)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC(Cc1ccc(cc1)OC)C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N(C)C)CO
Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N(C)C)CO

IUPAC InChI

InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1

IUPAC InChI key

LADKVYSQIGJMFP-IYRMOJGWSA-N
VQ1

wwPDB Information

Atom count

68 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-04

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned