Chemical Components in the PDB

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EJG : Summary

Code

EJG

One-letter code

X

Molecule name

tert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate

Synonyms

(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate

Formula

C24 H26 N2 O3 S

Formal charge

0

Molecular weight

422.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NCCc3ccccc3
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NCCc3ccccc3

IUPAC InChI

InChI=1S/C24H26N2O3S/c1-24(2,3)29-23(28)26-22-19(16-20(30-22)18-12-8-5-9-13-18)21(27)25-15-14-17-10-6-4-7-11-17/h4-13,16H,14-15H2,1-3H3,(H,25,27)(H,26,28)

IUPAC InChI key

RNVBPELOZDZKOV-UHFFFAOYSA-N
EJG

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-10

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned