| PDB CCD ID: | NM1 |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C34 H37 N3 O7 S |
| InChI: | InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1 |
| InChIKey: | CGBDAHCDSVOMCF-FYZVQMPESA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | CNC(=O)c1cccc(c1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5 | | CACTVS 3.341 | CNC(=O)c1cccc(CN2[CH](COc3ccccc3)[CH](O)[CH](O)[CH](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1 | | CACTVS 3.341 | CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1 | | OpenEye OEToolkits 1.5.0 | CNC(=O)c1cccc(c1)C[N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5 | | ACDLabs 10.04 | O=S2(=O)N(C(C(O)C(O)C(N2Cc1cc(C(=O)NC)ccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5 |
|
| Name: | 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE;
AHA047 |
| ChEMBL: | CHEMBL357057 |
| DrugBank: | DB03076 |
| ZINC: | ZINC000003833854 |
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