Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J50 : Summary

Code

J50

One-letter code

X

Molecule name

8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-(2-chloranylethanoyl)-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

Formula

C20 H21 Cl N2 O3 S

Formal charge

0

Molecular weight

404.91 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(o2)CN3C(=O)CSC34CCN(CC4)C(=O)CCl
Canonical SMILES CACTVS 3.385 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(o2)CN3C(=O)CSC34CCN(CC4)C(=O)CCl

IUPAC InChI

InChI=1S/C20H21ClN2O3S/c21-12-18(24)22-10-8-20(9-11-22)23(19(25)14-27-20)13-16-6-7-17(26-16)15-4-2-1-3-5-15/h1-7H,8-14H2

IUPAC InChI key

VQODBXUPRRJDAB-UHFFFAOYSA-N
J50

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-09

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned