Chemical Components in the PDB

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2I9 : Summary

Code

2I9

One-letter code

X

Molecule name

(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide

Formula

C28 H28 N2 O5 S

Formal charge

0

Molecular weight

504.597 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)C=CCNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)C=CCNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O
Canonical SMILES CACTVS 3.385 CN(C)C(=O)\C=C/CNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)/C=C\CNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O

IUPAC InChI

InChI=1S/C28H28N2O5S/c1-30(2)26(33)4-3-15-29-16-17-34-22-10-12-23(13-11-22)35-27-24-14-9-21(32)18-25(24)36-28(27)19-5-7-20(31)8-6-19/h3-14,18,29,31-32H,15-17H2,1-2H3/b4-3-

IUPAC InChI key

NDTWSGVXBKXSCE-ARJAWSKDSA-N
2I9

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-27

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned