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PDBeChem : Molecule Descriptors
Molecule : E6Y
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C31H51N3O4/c1-22-12-9-7-8-10-17-38-21-28(36)34(6)23(2)29(37)33-26(18-22)27(35)20-32-31(15-16-31)25-14-11-13-24(19-25)30(3,4)5/h11,13-14,19,22-23,26-27,32,35H,7-10,12,15-18,20-21H2,1-6H3,(H,33,37)/t22-,23+,26+,27-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
DTTFGMDFRQRNPI-GXVHRJHYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C3(N(C(COCCCCCCC(C)CC(C(CNC1(CC1)c2cc(ccc2)C(C)(C)C)O)NC3=O)=O)C)C |
4 |
SMILES
|
CACTVS |
3.385 |
C[CH]1CCCCCCOCC(=O)N(C)[CH](C)C(=O)N[CH](C1)[CH](O)CNC2(CC2)c3cccc(c3)C(C)(C)C |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC1CCCCCCOCC(=O)N(C(C(=O)NC(C1)C(CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H]1CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[C@@H]1CCCCCCOCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C |
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