Chemical Components in the PDB

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GKX : Summary

Code

GKX

One-letter code

X

Molecule name

(2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid

Formula

C20 H29 N O3

Formal charge

0

Molecular weight

331.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCC2CCCCC2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCC2CCCCC2
Canonical SMILES CACTVS 3.385 OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC2CCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCC2CCCCC2

IUPAC InChI

InChI=1S/C20H29NO3/c22-19(14-8-7-11-16-9-3-1-4-10-16)21-18(20(23)24)15-17-12-5-2-6-13-17/h2,5-6,12-13,16,18H,1,3-4,7-11,14-15H2,(H,21,22)(H,23,24)/t18-/m0/s1

IUPAC InChI key

HMRCCMCZAAWOCJ-SFHVURJKSA-N
GKX

wwPDB Information

Atom count

53 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-04

Last modified at

2021-09-03

Status

Released

Obsoleted

Not Assigned