Structure of PDB 8tlr Chain A Binding Site BS02 |
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| Ligand ID | MOV |
| InChI | InChI=1S/C30H32F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h7-11,14,16,18,39H,6,12-13,15H2,1-5H3/t18-/m0/s1 |
| InChIKey | ZIXPBHVQXGLHAG-SFHVURJKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CCC(=O)N1CCN(C(C1)C)C2=NC(=O)N(c3c2cc(c(n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)C | | OpenEye OEToolkits 2.0.7 | CCC(=O)N1CCN([C@H](C1)C)C2=NC(=O)N(c3c2cc(c(n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)C | | CACTVS 3.385 | CCC(=O)N1CCN([C@@H](C)C1)C2=NC(=O)N(c3nc(c(F)cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C | | CACTVS 3.385 | CCC(=O)N1CCN([CH](C)C1)C2=NC(=O)N(c3nc(c(F)cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C | | ACDLabs 12.01 | CC1N(CCN(C1)C(=O)CC)C3=NC(=O)N(c2c(nccc2C)C(C)C)c4c3cc(F)c(n4)c5c(F)cccc5O |
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| Formula | C30 H32 F2 N6 O3 |
| Name | AMG 510 (bound form);
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-2(1H)-one |
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| PDB chain | 8tlr Chain A Residue 202
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