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| Ligand ID | ORZ |
| InChI | InChI=1S/C23H27N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1 |
| InChIKey | YCGQEMDBJBQBSW-ISNKGDJGSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 3.1.0.0 | CC=C1C=[N+]2CCc3c4ccccc4[nH]c3C(C1CC2)(COC(=O)C)C(=O)OC | | CACTVS 3.385 | COC(=O)[C@@]1(COC(C)=O)[C@H]\2CC[N@+](=CC\2=C/C)CCc3c1[nH]c4ccccc34 | | CACTVS 3.385 | COC(=O)[C]1(COC(C)=O)[CH]2CC[N+](=CC2=CC)CCc3c1[nH]c4ccccc34 | | OpenEye OEToolkits 3.1.0.0 | C/C=C\1/C=[N+]2CCc3c4ccccc4[nH]c3[C@@]([C@H]1CC2)(COC(=O)C)C(=O)OC |
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| Formula | C23 H27 N2 O4 |
| Name | precondylocarpine acetate;
methyl (1~{S},2~{S},16~{E})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5(10),6,8,14-pentaene-2-carboxylate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8b1v Chain A Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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