Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 40Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H26ClN3O3/c1-14-18-6-7-28(13-15-5-4-8-32-15)19-9-16(24(27)31)17(26)10-20(19)29(18)21-11-25(2,3)12-22(30)23(14)21/h4-5,8-10H,6-7,11-13H2,1-3H3,(H2,27,31)
2 InChIKey InChI 1.03 WLYVWBDERITHJM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N)c2cc3N(CCc4c(c1C(=O)CC(C)(C)Cc1n4c3cc2Cl)C)Cc5occc5
4 SMILES CACTVS 3.385 Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2c5CC(C)(C)CC(=O)c15
5 SMILES OpenEye OEToolkits 1.9.2 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4cc(c(cc4N(CC2)Cc5ccco5)C(=O)N)Cl
6 Canonical SMILES CACTVS 3.385 Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2c5CC(C)(C)CC(=O)c15
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4cc(c(cc4N(CC2)Cc5ccco5)C(=O)N)Cl