3B2
Summary
| 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 |
| Formula: | C23 H36 N5 O10 P S2 |
| Formal charge: | 0 |
| Formula weight: | 637.663 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (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 |
| OpenEye OEToolkits | 1.9.2 | [(3R)-2,2-dimethyl-4-[[3-[2-[2-[[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanylmethyl]-1,2-oxazol-3-yl]methylsulfanyl]ethanoylamino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CSCc1noc(c1)CSCc2noc(c2)C |
| InChI | InChI | 1.03 | 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 | InChI | 1.03 | NHKWOPAZLQMZIQ-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1onc(CSCc2onc(CSCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)c2)c1 |
| SMILES | CACTVS | 3.385 | Cc1onc(CSCc2onc(CSCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O)c2)c1 |
| SMILES_CANONICAL | 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 |
| 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 |
