Chemical Components in the PDB

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S7I : Summary

Code

S7I

One-letter code

X

Molecule name

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclopentane-1-carboxamide

Systematic names

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

Formula

C23 H22 Cl N3 O2 S

Formal charge

0

Molecular weight

439.958 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCC3)Oc4ccc(Cl)cc4)c2
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(cc(c1)NC(=O)C2(CCCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCC3)Oc4ccc(Cl)cc4)c2
Canonical SMILES OpenEye OEToolkits 3.1.0.0 [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCCC3)Oc4ccc(cc4)Cl)\N

IUPAC InChI

InChI=1S/C23H22ClN3O2S/c24-17-6-8-19(9-7-17)29-23(10-1-2-11-23)22(28)27-18-5-3-4-15(12-18)16-13-20(21(25)26)30-14-16/h3-9,12-14H,1-2,10-11H2,(H3,25,26)(H,27,28)

IUPAC InChI key

BSMYIEBMKAPIJY-UHFFFAOYSA-N
S7I

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-14

Last modified at

2023-07-28

Status

Released

Obsoleted

Not Assigned