Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : A1ANS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C20H25N5O4S2/c1-12(2)18(14-7-6-13-5-4-8-30(26,27)16(13)9-14)25-20-15-10-17(31(28,29)21-3)24-19(15)22-11-23-20/h6-7,9-12,18,21H,4-5,8H2,1-3H3,(H2,22,23,24,25)/t18-/m1/s1
2 InChIKey InChI 1.06 FHUIJWAQRCVMCJ-GOSISDBHSA-N
3 SMILES ACDLabs 12.01 CNS(=O)(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
4 SMILES CACTVS 3.385 CN[S](=O)(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)NC
6 Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)NC