Chemical Components in the PDB

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K4K : Summary

Code

K4K

One-letter code

X

Molecule name

(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

Formula

C17 H18 N2 O3 S

Formal charge

0

Molecular weight

330.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CCC(C2=O)(C(=O)NCCc3cccs3)O
Canonical SMILES CACTVS 3.385 O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CC[C@@](C2=O)(C(=O)NCCc3cccs3)O

IUPAC InChI

InChI=1S/C17H18N2O3S/c20-15(18-10-8-14-7-4-12-23-14)17(22)9-11-19(16(17)21)13-5-2-1-3-6-13/h1-7,12,22H,8-11H2,(H,18,20)/t17-/m0/s1

IUPAC InChI key

FZATYXICMFSLHR-KRWDZBQOSA-N
K4K

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-23

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned