Chemical Components in the PDB

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55Y : Summary

Code

55Y

One-letter code

X

Molecule name

(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one
OpenEye OEToolkits 1.9.2 (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one

Formula

C16 H16 N4 O3 S

Formal charge

0

Molecular weight

344.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4(ncc(c3cc1nscc1c(OC(C2OC(NC2)=O)C)c3)c4)C
SMILES CACTVS 3.385 C[CH](Oc1cc(cc2nscc12)c3cnn(C)c3)[CH]4CNC(=O)O4
SMILES OpenEye OEToolkits 1.9.2 CC(C1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1cc(cc2nscc12)c3cnn(C)c3)[C@H]4CNC(=O)O4
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]([C@H]1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C

IUPAC InChI

InChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1

IUPAC InChI key

MKTGBKHCRFUALQ-RFAUZJTJSA-N
55Y

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-31

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned