Chemical Components in the PDB

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S86 : Summary

Code

S86

One-letter code

X

Molecule name

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide

Formula

C24 H22 Cl F2 N3 O2 S

Formal charge

0

Molecular weight

489.965 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccc(Cl)cc4)c2
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(cc(c1)NC(=O)C2(CCC(CC2)(F)F)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccc(Cl)cc4)c2
Canonical SMILES OpenEye OEToolkits 3.1.0.0 [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(CC3)(F)F)Oc4ccc(cc4)Cl)\N

IUPAC InChI

InChI=1S/C24H22ClF2N3O2S/c25-17-4-6-19(7-5-17)32-23(8-10-24(26,27)11-9-23)22(31)30-18-3-1-2-15(12-18)16-13-20(21(28)29)33-14-16/h1-7,12-14H,8-11H2,(H3,28,29)(H,30,31)

IUPAC InChI key

FYKCFYLMPNUFDD-UHFFFAOYSA-N
S86

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-14

Last modified at

2023-07-28

Status

Released

Obsoleted

Not Assigned