![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : MUS
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18+,19+,21+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
KKDWIUJBUSOPGC-GKHMPSLRSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C3Oc2c(ccc(OC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(=O)O)c2)C(=C3)C |
4 |
SMILES
|
CACTVS |
3.341 |
CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=CC(=O)Oc2c1ccc(c2)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=CC(=O)Oc2c1ccc(c2)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O |
|