Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : S1P    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
2 InChIKey InChI 1.03 DUYSYHSSBDVJSM-KRWOKUGFSA-N
3 SMILES ACDLabs 11.02 O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O
4 SMILES CACTVS 3.352 CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O
6 Canonical SMILES CACTVS 3.352 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O