Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AP9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1
2 InChIKey InChI 1.03 RAMROQQYRRQPDL-OAHLLOKOSA-N
3 SMILES ACDLabs 10.04 Clc1cc(N)cc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
4 SMILES CACTVS 3.341 CC(C)[CH](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N
6 Canonical SMILES CACTVS 3.341 CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N