Chemical Components in the PDB

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GQK : Summary

Code

GQK

One-letter code

X

Molecule name

(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

Formula

C31 H44 N4 O7

Formal charge

0

Molecular weight

584.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)C(C)(C)O)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(Cc2ccccc2)C(C(C)(C)O)O)NC(=O)CN3CCOCC3
Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C(C)(C)O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](Cc2ccccc2)[C@H](C(C)(C)O)O)NC(=O)CN3CCOCC3

IUPAC InChI

InChI=1S/C31H44N4O7/c1-21(32-27(36)20-35-14-16-42-17-15-35)29(38)34-26(19-23-10-12-24(41-4)13-11-23)30(39)33-25(28(37)31(2,3)40)18-22-8-6-5-7-9-22/h5-13,21,25-26,28,37,40H,14-20H2,1-4H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,28+/m0/s1

IUPAC InChI key

JDPKNDJAIBLVBS-BZACYDOXSA-N
GQK

wwPDB Information

Atom count

86 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-03

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned