Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A0U : Summary

Code

A0U

One-letter code

X

Molecule name

~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate

Formula

C16 H24 N4 O3

Formal charge

0

Molecular weight

320.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)NN(CC(=O)N(C)Cc1ccccc1)C=N
Canonical SMILES CACTVS 3.385 CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C/N(CC(=O)N(C)Cc1ccccc1)NC(=O)OC(C)(C)C

IUPAC InChI

InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9,12,17H,10-11H2,1-4H3,(H,18,22)/b17-12+

IUPAC InChI key

NNHMMRHKBKUPKO-SFQUDFHCSA-N
A0U

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-23

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned