Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : K47    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H29N7O3/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3/t16-/m0/s1
2 InChIKey InChI 1.03 FHKPLLOSJHHKNU-INIZCTEOSA-N
3 SMILES ACDLabs 12.01 n1(c3c(nc1c2c(C)n(nc2)CC)c(ncn3)OC5CN(C(=O)C4CCOCC4)CC5)C
4 SMILES CACTVS 3.385 CCn1ncc(c1C)c2nc3c(O[CH]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C
5 SMILES OpenEye OEToolkits 2.0.6 CCn1c(c(cn1)c2nc3c(n2C)ncnc3OC4CCN(C4)C(=O)C5CCOCC5)C
6 Canonical SMILES CACTVS 3.385 CCn1ncc(c1C)c2nc3c(O[C@H]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1c(c(cn1)c2nc3c(n2C)ncnc3O[C@H]4CCN(C4)C(=O)C5CCOCC5)C