Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1ALQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C23H24N8O2/c1-23(2,3)19(15-5-6-18-22(29-15)33-8-7-32-18)30-21-13-9-16(28-20(13)25-12-26-21)14-11-27-31(4)17(14)10-24/h5-6,9,11-12,19H,7-8H2,1-4H3,(H2,25,26,28,30)/t19-/m1/s1
2 InChIKey InChI 1.06 YUIKWGNWDHJBJA-LJQANCHMSA-N
3 SMILES ACDLabs 12.01 N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2n1)C(C)(C)C
4 SMILES CACTVS 3.385 Cn1ncc(c2[nH]c3ncnc(N[CH](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
6 Canonical SMILES CACTVS 3.385 Cn1ncc(c2[nH]c3ncnc(N[C@H](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)[C@@H](c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C