PDB CCD ID: | P4V |
Number of entries in BioLiP: | 1 |
Chemical formula: | C21 H25 N O4 |
InChI: | InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1 |
InChIKey: | AEQDJSLRWYMAQI-QGZVFWFLSA-N |
SMILES: | Software | SMILES |
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CACTVS 3.385 | COc1cc2CCN3Cc4c(C[CH]3c2cc1OC)ccc(OC)c4OC | ACDLabs 12.01 | COc1c2CN3CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC | OpenEye OEToolkits 2.0.7 | COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)OC)OC | OpenEye OEToolkits 2.0.7 | COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@H]3C2)OC)OC | CACTVS 3.385 | COc1cc2CCN3Cc4c(C[C@@H]3c2cc1OC)ccc(OC)c4OC |
|
Name: | rotundine |
ChEMBL: | CHEMBL2334889 |
ZINC: | ZINC000019535046 |