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PDBeChem : Molecule Descriptors
Molecule : Q82
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C36H38N4O4/c37-25-38-36-39(21-28-11-15-30(23-41)16-12-28)32(19-26-7-3-1-4-8-26)34(43)35(44)33(20-27-9-5-2-6-10-27)40(36)22-29-13-17-31(24-42)18-14-29/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
VLCZFBGXHAKRLP-WDKGQIBQSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
N#C\N=C1\N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO |
4 |
SMILES
|
CACTVS |
3.341 |
OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC2C(C(C(N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O |
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