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PDBeChem : Molecule Descriptors
Molecule : 9GS
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C29H33N5O4S/c1-3-39(36,37)21-10-6-19(7-11-21)16-30-28(35)34-17-29(14-4-5-15-29)26-23(34)13-12-22(33-26)24-25(20-8-9-20)31-18-32-27(24)38-2/h6-7,10-13,18,20H,3-5,8-9,14-17H2,1-2H3,(H,30,35) |
2 |
InChIKey
|
InChI |
1.03 |
PWIXSNKHPMGRRW-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1(ccc(cc1)CNC(=O)N4CC2(CCCC2)c3nc(ccc34)c5c(OC)ncnc5C6CC6)S(CC)(=O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
CC[S](=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c4nc(ccc24)c5c(OC)ncnc5C6CC6)cc1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCS(=O)(=O)c1ccc(cc1)CNC(=O)N2CC3(CCCC3)c4c2ccc(n4)c5c(ncnc5OC)C6CC6 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC[S](=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c4nc(ccc24)c5c(OC)ncnc5C6CC6)cc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCS(=O)(=O)c1ccc(cc1)CNC(=O)N2CC3(CCCC3)c4c2ccc(n4)c5c(ncnc5OC)C6CC6 |
|