Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y54    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22-,25+/m1/s1
2 InChIKey InChI 1.03 IGVYCVBUHQMNRZ-QNIAMRLHSA-N
3 SMILES ACDLabs 12.01 CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c4sc(cc4)CNC5CCC(O)C5
4 SMILES CACTVS 3.385 C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CC[CH](O)C5)cc4
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CCC(C4)O)NC5CNC5
6 Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CC[C@@H](C4)O)NC5CNC5