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PDBeChem : Molecule Descriptors
Molecule : VG3
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C31H45N3O5S/c1-3-4-11-19-40(38,39)27-18-12-15-25(21-27)31(37)34-28(20-24-13-7-5-8-14-24)29(35)22-32-23(2)30(36)33-26-16-9-6-10-17-26/h5,7-8,12-15,18,21,23,26,28-29,32,35H,3-4,6,9-11,16-17,19-20,22H2,1-2H3,(H,33,36)(H,34,37)/t23-,28-,29+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FBMGVFBNGKNQCB-WTWMYVDVSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cccc(c2)S(=O)(=O)CCCCC)Cc3ccccc3)C |
4 |
SMILES
|
CACTVS |
3.341 |
CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCCCS(=O)(=O)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(CNC(C)C(=O)NC3CCCCC3)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCCCS(=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CN[C@@H](C)C(=O)NC3CCCCC3)O |
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