|
AIU : Summary
Code
|
AIU
|
One-letter code
|
X
|
Molecule name
|
(2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
|
Synonyms
|
COMPOUND 16
|
Systematic names
|
|
Formula
|
C28 H31 N O4 S
|
Formal charge
|
0
|
Molecular weight
|
477.615 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)cc4)cc(O)cc5 |
SMILES
|
CACTVS |
3.341 |
C[CH]1CN(CCOc2ccc(cc2)[CH]3Oc4ccc(O)cc4S[CH]3c5ccc(O)cc5)C[CH]1C |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1CN(CC1C)CCOc2ccc(cc2)C3C(Sc4cc(ccc4O3)O)c5ccc(cc5)O |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@H]1C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@@H]1CN(C[C@H]1C)CCOc2ccc(cc2)[C@H]3[C@H](Sc4cc(ccc4O3)O)c5ccc(cc5)O |
|
IUPAC InChI | InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1 |
IUPAC InChI key | COJFASLRENZFLP-FNZLKOBSSA-N |
|
wwPDB Information |
Atom count
|
65 (34 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2004-10-13
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|