Chemical Components in the PDB

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ZRJ : Summary

Code

ZRJ

One-letter code

X

Molecule name

tert-butyl (2S)-2-amino-2-(3,5-dimethoxyphenyl)acetate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate

Formula

C14 H21 N O4

Formal charge

0

Molecular weight

267.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(OC)cc(c1)[CH](N)C(=O)OC(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)C(c1cc(cc(c1)OC)OC)N
Canonical SMILES CACTVS 3.385 COc1cc(OC)cc(c1)[C@H](N)C(=O)OC(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)C(c1cc(cc(c1)OC)OC)N

IUPAC InChI

InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12H,15H2,1-5H3/t12-/m0/s1

IUPAC InChI key

AWJOCNUVOGUIHD-LBPRGKRZSA-N
ZRJ

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-22

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned