Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8F9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H27N3O/c1-14-5-7-17(8-6-14)15(2)23-18-9-12-20-21(13-18)25(19-10-11-19)16(3)22(26)24(20)4/h5-9,12-13,15-16,19,23H,10-11H2,1-4H3/t15-,16+/m0/s1
2 InChIKey InChI 1.03 UJLYWYBIZBFHNH-JKSUJKDBSA-N
3 SMILES CACTVS 3.385 C[CH](Nc1ccc2N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccc(C)cc4
4 SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)C(C)Nc2ccc3c(c2)N(C(C(=O)N3C)C)C4CC4
5 Canonical SMILES CACTVS 3.385 C[C@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC3)c2c1)c4ccc(C)cc4
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)[C@H](C)Nc2ccc3c(c2)N([C@@H](C(=O)N3C)C)C4CC4