Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : P01    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
2 InChIKey InChI 1.03 PMXCMJLOPOFPBT-HNNXBMFYSA-N
3 SMILES ACDLabs 10.04 Clc1cccc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
4 SMILES CACTVS 3.341 CC(C)[CH](CO)Nc1nc(Nc2cccc(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)Nc3cccc(c3)Cl
6 Canonical SMILES CACTVS 3.341 CC(C)[C@H](CO)Nc1nc(Nc2cccc(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)Nc3cccc(c3)Cl