Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1ANR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C24H30N6O3S/c1-14(2)21(16-7-6-15-5-4-8-34(32,33)20(15)9-16)29-23-18-10-19(28-22(18)25-13-26-23)24(31)27-17-11-30(3)12-17/h6-7,9-10,13-14,17,21H,4-5,8,11-12H2,1-3H3,(H,27,31)(H2,25,26,28,29)/t21-/m0/s1
2 InChIKey InChI 1.06 BDLKQPHDUZTNPZ-NRFANRHFSA-N
3 SMILES ACDLabs 12.01 CN1CC(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)NC3CN(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)NC5CN(C5)C
6 Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN(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)NC5CN(C5)C