Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1PW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1
2 InChIKey InChI 1.03 HWPZKJVGDYNEAW-QUDYQQOWSA-N
3 SMILES ACDLabs 12.01 O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)C
4 SMILES CACTVS 3.370 CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(C)=O
5 SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)C)O
6 Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(C)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)C)O