| PDB CCD ID: | EO5 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C28 H26 N8 O4 S |
| InChI: | InChI=1S/C28H26N8O4S/c1-16-9-10-35-24(16)28(38)36(20-7-5-4-6-8-20)27(33-35)17(2)32-26-23-22(14-29-25(23)30-15-31-26)18-11-19(13-21(37)12-18)34-41(3,39)40/h4-15,17,34,37H,1-3H3,(H2,29,30,31,32)/t17-/m0/s1 |
| InChIKey: | AYLIBFXIKSYUIG-KRWDZBQOSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | Cc1ccn2c1C(=O)N(C(=N2)C(C)Nc3c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6 | | CACTVS 3.385 | C[C@H](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6 | | CACTVS 3.385 | C[CH](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6 | | OpenEye OEToolkits 2.0.6 | Cc1ccn2c1C(=O)N(C(=N2)[C@H](C)Nc3c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6 |
|
| Name: | ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide;
LASW1976 |
| ChEMBL: | CHEMBL4166977 |
zhanggroup.org