Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AK3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C25H32N6O3S/c1-15(2)22(17-7-6-16-5-4-10-35(33,34)21(16)11-17)30-24-19-12-20(29-23(19)26-14-27-24)25(32)28-18-8-9-31(3)13-18/h6-7,11-12,14-15,18,22H,4-5,8-10,13H2,1-3H3,(H,28,32)(H2,26,27,29,30)/t18-,22+/m1/s1
2 InChIKey InChI 1.06 QEVYAPKJBMOYGR-GCJKJVERSA-N
3 SMILES ACDLabs 12.01 CN1CCC(C1)NC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
4 SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)N[CH]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CCN(C5)C
6 Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@H]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)N[C@H]5CCN(C5)C