Chemical Components in the PDB

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W99 : Summary

Code

W99

One-letter code

X

Molecule name

[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]methanone

Formula

C18 H21 N3 O3 S

Formal charge

0

Molecular weight

359.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1C[CH](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2
SMILES OpenEye OEToolkits 2.0.7 CC1CC(CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO4)C
Canonical SMILES CACTVS 3.385 C[C@@H]1C[C@H](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1C[C@@H](CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO4)C

IUPAC InChI

InChI=1S/C18H21N3O3S/c1-11-5-12(2)8-21(7-11)17(22)14-9-25-18(20-14)19-13-3-4-15-16(6-13)24-10-23-15/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,19,20)/t11-,12+

IUPAC InChI key

UBMOUBBRNPNZPM-TXEJJXNPSA-N
W99

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-25

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned