Chemical Components in the PDB

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0BF : Summary

Code

0BF

One-letter code

X

Molecule name

8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-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-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

Formula

C24 H23 Cl N2 O3 S

Formal charge

0

Molecular weight

454.969 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4cccc5ccccc45
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cccc2c3ccc(o3)CN4C(=O)CSC45CCN(CC5)C(=O)CCl
Canonical SMILES CACTVS 3.385 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4cccc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cccc2c3ccc(o3)CN4C(=O)CSC45CCN(CC5)C(=O)CCl

IUPAC InChI

InChI=1S/C24H23ClN2O3S/c25-14-22(28)26-12-10-24(11-13-26)27(23(29)16-31-24)15-18-8-9-21(30-18)20-7-3-5-17-4-1-2-6-19(17)20/h1-9H,10-16H2

IUPAC InChI key

CQONNOYAHGRTDI-UHFFFAOYSA-N
0BF

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-08

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned