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| Ligand ID | A1L27 |
| InChI | InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1 |
| InChIKey | YCAZFHUABUMOIM-JUBNYKKYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C | | OpenEye OEToolkits 2.0.7 | CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)\C)C | | CACTVS 3.385 | CC[CH]1O[C]2(CC[CH]1C)C[CH]3C[CH](CC=C(C)C[CH](C)C=CC=C4CO[CH]5C(=NO)C(=C[CH](C(=O)O3)[C]45O)C)O2 | | CACTVS 3.385 | CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)C[C@@H](C)\C=C\C=C4/CO[C@@H]5\C(=N/O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2 |
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| Formula | C32 H45 N O7 |
| Name | milbemycin oxime;
(1~{R},4~{S},5'~{S},6~{R},6'~{R},8~{R},10~{E},10~{R},13~{R},14~{E},16~{E},21~{Z},24~{S})-6'-ethyl-21-hydroxyimino-5',11,13,22-tetramethyl-24-oxidanyl-spiro[3,7,19-trioxatetracyclo[15.6.1.1^{4,8}.1^{20,24}]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one;
Milbemycin A4 oxime |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9ium Chain A Residue 1602
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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