| PDB CCD ID: | W9V |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C21 H32 N6 O7 |
| InChI: | InChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-24-9-10-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1 |
| InChIKey: | BJRWBFFORRYEBK-RQUKQETFSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO)O | | CACTVS 3.385 | OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[CH](O)[CH](O)[CH]1O | | CACTVS 3.385 | OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[C@H](O)[C@@H](O)[C@@H]1O | | ACDLabs 12.01 | N(C1CC(C(C(C1O)O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2)n3nccn3 |
|
| Name: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol |
| ChEMBL: | CHEMBL5173263 |
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