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PDBeChem : Molecule Descriptors
Molecule : EEF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t19-,20-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
KGICPKKIUBLFER-PMACEKPBSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C(C(NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(N)=O)=O)Cc2ccc(c1ccccc1)cc2 |
4 |
SMILES
|
CACTVS |
3.385 |
NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2ccc(cc2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N |
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