Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZX5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H25N3O4/c1-10-16(23)18(25)17(24)14(21-10)9-20-15(22)7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8,10,14,16-19,21,23-25H,6-7,9H2,1H3,(H,20,22)/t10-,14+,16+,17+,18+/m0/s1
2 InChIKey InChI 1.03 QUTVJEWHGONWDR-YCIWZXPNSA-N
3 SMILES ACDLabs 10.04 O=C(NCC1NC(C(O)C(O)C1O)C)CCc3c2ccccc2nc3
4 SMILES CACTVS 3.341 C[CH]1N[CH](CNC(=O)CCc2c[nH]c3ccccc23)[CH](O)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(C(N1)CNC(=O)CCc2c[nH]c3c2cccc3)O)O)O
6 Canonical SMILES CACTVS 3.341 C[C@@H]1N[C@H](CNC(=O)CCc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)CCc2c[nH]c3c2cccc3)O)O)O