Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : XOP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H20NO3P/c1-15-11-7-8-12(15)10-13(9-11)18-19(16,17)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,16,17)/t11-,12+,13+
2 InChIKey InChI 1.03 DUXLOXDDMDLSLH-ITGUQSILSA-N
3 SMILES ACDLabs 12.01 OP(OC2CC1N(C)C(CC1)C2)c3ccccc3
4 SMILES CACTVS 3.352 CN1[CH]2CC[CH]1CC(C2)O[P](O)(=O)c3ccccc3
5 SMILES OpenEye OEToolkits 1.6.1 CN1C2CCC1CC(C2)OP(=O)(c3ccccc3)O
6 Canonical SMILES CACTVS 3.352 CN1[C@@H]2CC[C@H]1CC(C2)O[P](O)(=O)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.6.1 CN1[C@@H]2CC[C@H]1CC(C2)O[P@@](=O)(c3ccccc3)O