Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : MOI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
2 InChIKey InChI 1.03 BQJCRHHNABKAKU-KBQPJGBKSA-N
3 SMILES ACDLabs 10.04 OC2C=CC5C4N(CCC51c3c(OC12)c(O)ccc3C4)C
4 SMILES CACTVS 3.341 CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C[CH]4O)c35
5 SMILES OpenEye OEToolkits 1.5.0 CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O
6 Canonical SMILES CACTVS 3.341 CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O