Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2XI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H33N3O3/c1-16(28)22(30)27(19-12-10-18(11-13-19)23(2,3)4)20(17-9-8-14-25-15-17)21(29)26-24(5,6)7/h8-16,20,28H,1-7H3,(H,26,29)/t16-,20-/m1/s1
2 InChIKey InChI 1.03 VNQJAMKKDIWKCG-OXQOHEQNSA-N
3 SMILES CACTVS 3.385 C[CH](O)C(=O)N([CH](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C
4 SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)O
5 Canonical SMILES CACTVS 3.385 C[C@@H](O)C(=O)N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC(C)(C)C)O