Chemical Components in the PDB

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S3U : Summary

Code

S3U

One-letter code

X

Molecule name

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-phenoxy-cyclohexane-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-phenoxy-cyclohexane-1-carboxamide

Formula

C24 H25 N3 O2 S

Formal charge

0

Molecular weight

419.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc4ccccc4)c2
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)OC2(CCCCC2)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc4ccccc4)c2
Canonical SMILES OpenEye OEToolkits 3.1.0.0 [H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCCCC3)Oc4ccccc4)/N

IUPAC InChI

InChI=1S/C24H25N3O2S/c25-22(26)21-15-18(16-30-21)17-8-7-9-19(14-17)27-23(28)24(12-5-2-6-13-24)29-20-10-3-1-4-11-20/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H3,25,26)(H,27,28)

IUPAC InChI key

GDAOXESZCCHQMR-UHFFFAOYSA-N
S3U

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-09

Last modified at

2023-07-28

Status

Released

Obsoleted

Not Assigned