Chemical Components in the PDB

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IYA : Summary

Code

IYA

One-letter code

X

Molecule name

N-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]ethanamide

Formula

C23 H20 F N3 O3 S

Formal charge

0

Molecular weight

437.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)Nc1cccc(c1)OCCCOc1ncnc2scc(c12)c1ccc(F)cc1
SMILES CACTVS 3.385 CC(=O)Nc1cccc(OCCCOc2ncnc3scc(c4ccc(F)cc4)c23)c1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cccc(c1)OCCCOc2c3c(csc3ncn2)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cccc(OCCCOc2ncnc3scc(c4ccc(F)cc4)c23)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cccc(c1)OCCCOc2c3c(csc3ncn2)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C23H20FN3O3S/c1-15(28)27-18-4-2-5-19(12-18)29-10-3-11-30-22-21-20(13-31-23(21)26-14-25-22)16-6-8-17(24)9-7-16/h2,4-9,12-14H,3,10-11H2,1H3,(H,27,28)

IUPAC InChI key

XDPJVACQLSQIPI-UHFFFAOYSA-N
IYA

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned