Structure of PDB 1jqy Chain E Binding Site BS02 |
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| Ligand ID | A32 |
| InChI | InChI=1S/C20H29N3O10/c24-11-15-16(25)17(26)18(27)20(33-15)32-14-9-12(8-13(10-14)23(29)30)19(28)21-2-1-3-22-4-6-31-7-5-22/h8-10,15-18,20,24-27H,1-7,11H2,(H,21,28)/t15-,16+,17+,18-,20+/m1/s1 |
| InChIKey | CBPMHEKCQNCVNT-QTVCLEQKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3CCOCC3 | | CACTVS 3.341 | OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCOCC3)[C@H](O)[C@@H](O)[C@H]1O | | OpenEye OEToolkits 1.5.0 | c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCOCC3 | | CACTVS 3.341 | OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCOCC3)[CH](O)[CH](O)[CH]1O | | ACDLabs 10.04 | [O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCCN2CCOCC2)c3 |
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| Formula | C20 H29 N3 O10 |
| Name | (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
BMSC-0010 |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000033821174
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| PDB chain | 1jqy Chain E Residue 104
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