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| Ligand ID | Y63 |
| InChI | InChI=1S/C37H37FN6O4/c1-2-23-7-3-8-24-9-4-10-27(31(23)24)33-32(38)34-28(19-39-33)35(41-36(40-34)48-22-37-15-5-17-43(37)18-6-16-37)42-20-25-11-12-26(21-42)44(25)29(45)13-14-30(46)47/h1,3-4,7-10,19,25-26H,5-6,11-18,20-22H2,(H,46,47)/t25-,26+ |
| InChIKey | GUVKCXDNOZPYFC-WMPKNSHKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | OC(=O)CCC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OCC45CCCN4CCC5)nc6c(F)c(ncc36)c7cccc8cccc(C#C)c78 | | OpenEye OEToolkits 2.0.7 | C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8C(=O)CCC(=O)O)F | | CACTVS 3.385 | OC(=O)CCC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3nc(OCC45CCCN4CCC5)nc6c(F)c(ncc36)c7cccc8cccc(C#C)c78 | | OpenEye OEToolkits 2.0.7 | C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC8CCC(C7)N8C(=O)CCC(=O)O)F | | ACDLabs 12.01 | O=C(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC1 |
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| Formula | C37 H37 F N6 O4 |
| Name | 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid |
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| DrugBank | |
| ZINC |
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| PDB chain | 8t4v Chain A Residue 203
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[View ligand structure]
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