Chemical Components in the PDB

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55M : Summary

Code

55M

One-letter code

X

Molecule name

(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
OpenEye OEToolkits 1.9.2 (4R)-4-[(1R)-1-[[6-(3,4-dimethoxyphenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy]ethyl]pyrrolidin-2-one

Formula

C20 H21 N3 O4 S

Formal charge

0

Molecular weight

399.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c24c(cc(c1cc(c(OC)cc1)OC)nc2OC(C3CNC(C3)=O)C)ncs4
SMILES CACTVS 3.385 COc1ccc(cc1OC)c2cc3ncsc3c(O[CH](C)[CH]4CNC(=O)C4)n2
SMILES OpenEye OEToolkits 1.9.2 CC(C1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC)c2cc3ncsc3c(O[C@H](C)[C@H]4CNC(=O)C4)n2
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]([C@@H]1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3

IUPAC InChI

InChI=1S/C20H21N3O4S/c1-11(13-7-18(24)21-9-13)27-20-19-15(22-10-28-19)8-14(23-20)12-4-5-16(25-2)17(6-12)26-3/h4-6,8,10-11,13H,7,9H2,1-3H3,(H,21,24)/t11-,13-/m1/s1

IUPAC InChI key

OTUKQYFHRKKGEI-DGCLKSJQSA-N
55M

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-29

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned