Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AL4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C18H18N8O2/c1-10(16-23-25-26-24-16)14(11-3-5-12(28-2)6-4-11)22-18(27)15-13-7-8-19-17(13)21-9-20-15/h3-10,14H,1-2H3,(H,22,27)(H,19,20,21)(H,23,24,25,26)/t10-,14-/m0/s1
2 InChIKey InChI 1.06 FNXGHSXJKMURIQ-HZMBPMFUSA-N
3 SMILES ACDLabs 12.01 COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)C(C)c1nnn[NH]1
4 SMILES CACTVS 3.385 COc1ccc(cc1)[CH](NC(=O)c2ncnc3[nH]ccc23)[CH](C)c4[nH]nnn4
5 SMILES OpenEye OEToolkits 2.0.7 CC(c1[nH]nnn1)C(c2ccc(cc2)OC)NC(=O)c3c4cc[nH]c4ncn3
6 Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@H](NC(=O)c2ncnc3[nH]ccc23)[C@H](C)c4[nH]nnn4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1[nH]nnn1)[C@H](c2ccc(cc2)OC)NC(=O)c3c4cc[nH]c4ncn3