Chemical Components in the PDB

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QI0 : Summary

Code

QI0

One-letter code

X

Molecule name

Basmisanil

Synonyms

[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

Formula

C21 H20 F N3 O5 S

Formal charge

0

Molecular weight

445.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(no1)c2ccc(cc2)F)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4
Canonical SMILES CACTVS 3.385 Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(no1)c2ccc(cc2)F)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4

IUPAC InChI

InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3

IUPAC InChI key

VCGRFBXVSFAGGA-UHFFFAOYSA-N
QI0

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-29

Last modified at

2023-10-27

Status

Released

Obsoleted

Not Assigned