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| Ligand ID | 3B2 |
| InChI | InChI=1S/C23H36N5O10PS2/c1-15-8-16(27-37-15)10-40-12-18-9-17(28-38-18)11-41-13-20(30)25-7-6-24-19(29)4-5-26-22(32)21(31)23(2,3)14-36-39(33,34)35/h8-9,21,31H,4-7,10-14H2,1-3H3,(H,24,29)(H,25,30)(H,26,32)(H2,33,34,35)/t21-/m0/s1 |
| InChIKey | NHKWOPAZLQMZIQ-NRFANRHFSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.9.2 | Cc1cc(no1)CSCc2cc(no2)CSCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O | | CACTVS 3.385 | Cc1onc(CSCc2onc(CSCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O)c2)c1 | | CACTVS 3.385 | Cc1onc(CSCc2onc(CSCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)c2)c1 | | ACDLabs 12.01 | O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CSCc1noc(c1)CSCc2noc(c2)C | | OpenEye OEToolkits 1.9.2 | Cc1cc(no1)CSCc2cc(no2)CSCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
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| Formula | C23 H36 N5 O10 P S2 |
| Name | (14R)-14-hydroxy-15,15-dimethyl-1-[5-({[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}methyl)-1,2-oxazol-3-yl]-4,9,13-trioxo-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen phosphate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5kbz Chain B Residue 1701
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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