Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2P8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H27N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-17,23-24H,4-5,8-13H2,(H,20,26)/t15-,16-,17-/m0/s1
2 InChIKey InChI 1.03 KPSYULVHJGJVEA-ULQDDVLXSA-N
3 SMILES ACDLabs 12.01 O=C(N1C(C(O)CO)CCC1)C3N(C(=O)NCc2ccccc2)CCC3
4 SMILES CACTVS 3.370 OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)NCc3ccccc3
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)N2CCCC2C(=O)N3CCCC3C(CO)O
6 Canonical SMILES CACTVS 3.370 OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)NCc3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O