| PDB CCD ID: | A1A27 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C37 H35 F2 N9 O4 S |
| InChI: | InChI=1S/C37H35F2N9O4S/c38-23-6-8-27(28(39)16-23)37(51,20-46-22-41-21-42-46)19-45-12-10-24(11-13-45)43-34(49)32-18-30-35(53-32)44-33(40)36(50)48(30)26-7-9-31-29(17-26)47(14-15-52-31)25-4-2-1-3-5-25/h1-9,16-18,21-22,24,51H,10-15,19-20H2,(H2,40,44)(H,43,49)/t37-/m0/s1 |
| InChIKey: | LAWFFQRHZBSHCM-QNGWXLTQSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)C(=O)NC6CCN(CC6)C[C@](Cn7cncn7)(c8ccc(cc8F)F)O | | CACTVS 3.385 | NC1=Nc2sc(cc2N(C1=O)c3ccc4OCCN(c5ccccc5)c4c3)C(=O)NC6CCN(CC6)C[C@](O)(Cn7cncn7)c8ccc(F)cc8F | | ACDLabs 14.52 | Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CN1CCC(CC1)NC(=O)c1cc2N(C(=O)C(N)=Nc2s1)c1ccc2OCCN(c3ccccc3)c2c1 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)C(=O)NC6CCN(CC6)CC(Cn7cncn7)(c8ccc(cc8F)F)O | | CACTVS 3.385 | NC1=Nc2sc(cc2N(C1=O)c3ccc4OCCN(c5ccccc5)c4c3)C(=O)NC6CCN(CC6)C[C](O)(Cn7cncn7)c8ccc(F)cc8F |
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| Name: | (1P)-3-amino-N-{1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}-2-oxo-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,2-dihydrothieno[2,3-b]pyrazine-6-carboxamide |
