Chemical Components in the PDB

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AIJ : Summary

Code

AIJ

One-letter code

X

Molecule name

(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL

Synonyms

COMPOUND 18

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
OpenEye OEToolkits 1.5.0 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

Formula

C27 H29 N O4 S

Formal charge

0

Molecular weight

463.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCC(N3CCCC3)C)cc4)cc(O)cc5
SMILES CACTVS 3.341 C[CH](COc1ccc(cc1)[CH]2Oc3ccc(O)cc3S[CH]2c4ccc(O)cc4)N5CCCC5
SMILES OpenEye OEToolkits 1.5.0 CC(COc1ccc(cc1)C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5
Canonical SMILES CACTVS 3.341 C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](COc1ccc(cc1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5

IUPAC InChI

InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27+/m0/s1

IUPAC InChI key

UZOOIPXOYYJULJ-RHLLTPQKSA-N
AIJ

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned