Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2HD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H41O4P/c1-4-7-10-11-12-13-16-24(20)23-18-19(22-15-9-6-3)17-21-14-8-5-2/h19,24H,4-18H2,1-3H3/t19-/m1/s1
2 InChIKey InChI 1.03 NQMHEQXQHWVUHF-LJQANCHMSA-N
3 SMILES ACDLabs 12.01 O=P(OCC(OCCCC)COCCCC)CCCCCCCC
4 SMILES CACTVS 3.385 CCCCCCCC[PH](=O)OC[CH](COCCCC)OCCCC
5 SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCP(=O)OCC(COCCCC)OCCCC
6 Canonical SMILES CACTVS 3.385 CCCCCCCC[P@H](=O)OC[C@@H](COCCCC)OCCCC
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC[P@@H](=O)OC[C@@H](COCCCC)OCCCC