|
PDBeChem : Molecule Descriptors
Molecule : C60
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GGKXIITZBSPCQP-IZIWAXSGSA-N |
3 |
SMILES
|
CACTVS |
3.370 |
CCCCNC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)CS(=O)(=O)C(C)(C)C)O)C(C)C |
5 |
Canonical SMILES
|
CACTVS |
3.370 |
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)CS(=O)(=O)C(C)(C)C)O)C(C)C |
|