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PDBeChem : Molecule Descriptors
Molecule : MJ0
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C29H37N5O6/c1-30-28(39)25(36)22(17-20-13-14-31-26(20)37)33-27(38)23(16-19-9-10-19)34-15-5-8-21(29(34)40)32-24(35)12-11-18-6-3-2-4-7-18/h2-8,15,19-20,22-23,25,36H,9-14,16-17H2,1H3,(H,30,39)(H,31,37)(H,32,35)(H,33,38)/t20-,22-,23-,25+/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
ZZWBXRBGXJAYNA-ALJFMCDRSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)CCc4ccccc4)C3=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N3C=CC=C(C3=O)NC(=O)CCc4ccccc4)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)CCc4ccccc4)C3=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)CCc4ccccc4)O |
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