Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 6OE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m0/s1
2 InChIKey InChI 1.03 PELYUHWUVHDSSU-HNNXBMFYSA-N
3 SMILES ACDLabs 12.01 NCCOP(=O)(O)OCC(COC(CCCCC)=O)OC(CCCCC)=O
4 SMILES CACTVS 3.385 CCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCC
5 SMILES OpenEye OEToolkits 2.0.4 CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC
6 Canonical SMILES CACTVS 3.385 CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC
7 Canonical SMILES OpenEye OEToolkits 2.0.4 CCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCC