Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1H56    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C34H41N7O5S/c1-23-27(28-8-5-10-30(24(28)2)41-34(44)32-14-12-26(22-38-32)20-36-17-18-42)7-4-9-29(23)40-33(43)31-13-11-25(21-37-31)19-35-15-6-16-39-47(3,45)46/h4-5,7-14,21-22,35-36,39,42H,6,15-20H2,1-3H3,(H,40,43)(H,41,44)
2 InChIKey InChI 1.06 DLMVYWVXLURSSE-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C
4 SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O)C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO
5 Canonical SMILES CACTVS 3.385 Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O)C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO