Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : SHW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H37N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h14,17,22,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t14-,17-/m1/s1
2 InChIKey InChI 1.03 FOTLWMVULALMIY-RHSMWYFYSA-N
3 SMILES ACDLabs 11.02 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(O)CCCCC
4 SMILES CACTVS 3.352 CCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
6 Canonical SMILES CACTVS 3.352 CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O)O