Chemical Components in the PDB

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4XI : Summary

Code

4XI

One-letter code

X

Molecule name

5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[[(2~{S})-2-(4-chlorophenyl)-1'-methyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide

Formula

C25 H26 Cl N3 O2 S

Formal charge

0

Molecular weight

468.011 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 2.0.7 CN1CCC2(CC1)c3ccccc3N(C2c4ccc(cc4)Cl)Cc5ccc(s5)C(=O)NO
Canonical SMILES CACTVS 3.385 CN1CCC2(CC1)[C@@H](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCC2(CC1)c3ccccc3N([C@H]2c4ccc(cc4)Cl)Cc5ccc(s5)C(=O)NO

IUPAC InChI

InChI=1S/C25H26ClN3O2S/c1-28-14-12-25(13-15-28)20-4-2-3-5-21(20)29(23(25)17-6-8-18(26)9-7-17)16-19-10-11-22(32-19)24(30)27-31/h2-11,23,31H,12-16H2,1H3,(H,27,30)/t23-/m0/s1

IUPAC InChI key

DLQYRYFSBDRUBH-QHCPKHFHSA-N
4XI

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-07

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned