Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YOD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H36N2OS/c1-29-17-23-11-18-12-24(14-23,19-5-3-2-4-6-19)16-25(13-18,15-23)22(28)27-21-9-7-20(26)8-10-21/h2-6,18,20-21H,7-17,26H2,1H3,(H,27,28)/t18-,20-,21-,23-,24+,25-/m0/s1
2 InChIKey InChI 1.03 DETLZYCOWYAPEH-ONOIFOFISA-N
3 SMILES ACDLabs 12.01 O=C(NC1CCC(N)CC1)C12CC3CC(CC(CSC)(C3)C1)(C2)c1ccccc1
4 SMILES CACTVS 3.385 CSC[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5
5 SMILES OpenEye OEToolkits 2.0.7 CSCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
6 Canonical SMILES CACTVS 3.385 CSC[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CSC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5