Chemical Components in the PDB

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QKE : Summary

Code

QKE

One-letter code

X

Molecule name

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

Formula

C19 H22 Cl N3 O3

Formal charge

0

Molecular weight

375.849 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(o3)Cl)N
Canonical SMILES CACTVS 3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3oc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(o3)Cl)N

IUPAC InChI

InChI=1S/C19H22ClN3O3/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1

IUPAC InChI key

XGOKTDLKXWDHGQ-CVEARBPZSA-N
QKE

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-22

Last modified at

2021-06-25

Status

Released

Obsoleted

Not Assigned