Chemical Components in the PDB

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QE4 : Summary

Code

QE4

One-letter code

X

Molecule name

tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate

Formula

C34 H39 N3 O3 S

Formal charge

0

Molecular weight

569.757 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(OC(NC(CSC(Cc1ccccc1)C(=O)NCCc2cnccc2)Cc3cccc4c3cccc4)=O)(C)C
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCc4cccnc4

IUPAC InChI

InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m0/s1

IUPAC InChI key

GBALYMNAVPEZPA-IGYGKHONSA-N
QE4

wwPDB Information

Atom count

80 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-17

Last modified at

2020-01-31

Status

Released

Obsoleted

Not Assigned