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IKN : Summary

Code

IKN

One-letter code

X

Molecule name

(3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol

Formula

C20 H22 N6 O2 S

Formal charge

0

Molecular weight

410.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4N
SMILES OpenEye OEToolkits 2.0.7 CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4N)O
Canonical SMILES CACTVS 3.385 CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4N
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4N)O

IUPAC InChI

InChI=1S/C20H22N6O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-6-4-5-7-14(13)21/h1,4-7,11,15,22,27H,8-10,12,21H2,2H3/t15-,20-/m1/s1

IUPAC InChI key

KFCHSFALIDSDNT-FOIQADDNSA-N
IKN

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-01

Last modified at

2024-08-02

Status

Released

Obsoleted

Not Assigned