Chemical Components in the PDB

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J2C : Summary

Code

J2C

One-letter code

X

Molecule name

8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-(2-chloranylethanoyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

Formula

C14 H17 Cl N2 O3 S

Formal charge

0

Molecular weight

328.814 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(oc1)CN2C(=O)CSC23CCN(CC3)C(=O)CCl
Canonical SMILES CACTVS 3.385 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(oc1)CN2C(=O)CSC23CCN(CC3)C(=O)CCl

IUPAC InChI

InChI=1S/C14H17ClN2O3S/c15-8-12(18)16-5-3-14(4-6-16)17(13(19)10-21-14)9-11-2-1-7-20-11/h1-2,7H,3-6,8-10H2

IUPAC InChI key

JVOXTZLPLJUOKX-UHFFFAOYSA-N
J2C

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-24

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned