Chemical Components in the PDB

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YAG : Summary

Code

YAG

One-letter code

X

Molecule name

4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol

Formula

C17 H22 N2 O3 S

Formal charge

0

Molecular weight

334.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2
SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O

IUPAC InChI

InChI=1S/C17H22N2O3S/c1-22-14-4-2-3-13(9-14)16-18-10-15(23-16)11-19-7-5-17(21,12-20)6-8-19/h2-4,9-10,20-21H,5-8,11-12H2,1H3

IUPAC InChI key

FXCZNKJONOHACS-UHFFFAOYSA-N
YAG

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-15

Last modified at

2021-08-27

Status

Released

Obsoleted

Not Assigned