PDB CCD ID: | 0EI |
Number of entries in BioLiP: | 2 |
Chemical formula: | C36 H37 F N8 O S |
InChI: | InChI=1S/C36H37FN8OS/c1-44(2)19-5-6-33(46)40-29-14-16-31-25(21-29)8-7-24-20-28(13-15-30(24)42-43-31)39-32-22-26(17-18-38-32)35-34(41-36(47-4)45(35)3)23-9-11-27(37)12-10-23/h9-18,20-22H,5-8,19H2,1-4H3,(H,38,39)(H,40,46)/b43-42- |
InChIKey: | RSENMMKQMACIQF-RPYQSRGHSA-N |
SMILES: | Software | SMILES |
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CACTVS 3.385 | CSc1nc(c2ccc(F)cc2)c(n1C)c3ccnc(Nc4ccc5N=Nc6ccc(NC(=O)CCCN(C)C)cc6CCc5c4)c3 | OpenEye OEToolkits 2.0.7 | Cn1c(c(nc1SC)c2ccc(cc2)F)c3ccnc(c3)Nc4ccc/5c(c4)CCc6cc(ccc6/N=N5)NC(=O)CCCN(C)C | OpenEye OEToolkits 2.0.7 | Cn1c(c(nc1SC)c2ccc(cc2)F)c3ccnc(c3)Nc4ccc5c(c4)CCc6cc(ccc6N=N5)NC(=O)CCCN(C)C |
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Name: | 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide |