Chemical Components in the PDB

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0YK : Summary

Code

0YK

One-letter code

X

Molecule name

7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 9-(4-cyclohexyloxyphenyl)-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide

Formula

C19 H23 N3 O3 S

Formal charge

0

Molecular weight

373.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
SMILES OpenEye OEToolkits 2.0.7 CC1=CN2CCS(=O)(=O)N=C2C(=N1)c3ccc(cc3)OC4CCCCC4
Canonical SMILES CACTVS 3.385 CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CN2CCS(=O)(=O)N=C2C(=N1)c3ccc(cc3)OC4CCCCC4

IUPAC InChI

InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3

IUPAC InChI key

PXJBHEHFVQVDDS-UHFFFAOYSA-N
0YK

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-17

Last modified at

2021-07-23

Status

Released

Obsoleted

Not Assigned