Chemical Components in the PDB

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R3Y : Summary

Code

R3Y

One-letter code

X

Molecule name

1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}pyrrolidine-2,5-dione
OpenEye OEToolkits 2.0.7 1-[[7-[5-chloranyl-2-[(3~{R},4~{S})-4-fluoranylpyrrolidin-3-yl]oxy-3-methyl-phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

Formula

C23 H21 Cl F N3 O3 S

Formal charge

0

Molecular weight

473.948 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc23)c4OC5CNCC5F
SMILES CACTVS 3.385 Cc1cc(Cl)cc(c1O[CH]2CNC[CH]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1OC2CNCC2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl
Canonical SMILES CACTVS 3.385 Cc1cc(Cl)cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl

IUPAC InChI

InChI=1S/C23H21ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h4-8,17,19,26H,2-3,9-11H2,1H3/t17-,19+/m0/s1

IUPAC InChI key

SWLBIOVQZDSJKD-PKOBYXMFSA-N
R3Y

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-29

Last modified at

2020-06-08

Status

Released

Obsoleted

Not Assigned