| PDB CCD ID: | CCA |
| Number of entries in BioLiP: | 0 |
| Chemical formula: | C17 H22 N O4 |
| InChI: | InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m1/s1 |
| InChIKey: | ZPUCINDJVBIVPJ-BARDWOONSA-O |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | C[NH+]1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC | | OpenEye OEToolkits 1.5.0 | C[N@@H+]1[C@@H]2CC[C@H]1[C@@H]([C@@H](C2)OC(=O)c3ccccc3)C(=O)OC | | ACDLabs 10.04 | O=C(OC)C3C1[NH+](C)C(CC1)CC3OC(=O)c2ccccc2 | | CACTVS 3.341 | COC(=O)[C@@H]1[C@@H](C[C@H]2CC[C@@H]1[NH+]2C)OC(=O)c3ccccc3 | | CACTVS 3.341 | COC(=O)[CH]1[CH](C[CH]2CC[CH]1[NH+]2C)OC(=O)c3ccccc3 |
|
| Name: | 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARBOXYLIC ACID METHYL ESTER;
COCAINE |
zhanggroup.org