data_A7T # _chem_comp.id A7T _chem_comp.name "(1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H39 Cl2 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-18 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 620.608 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A7T _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3G6Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal A7T O26 O26 O 0 1 N N N 5.016 5.170 3.685 2.257 0.120 0.916 O26 A7T 1 A7T C23 C23 C 0 1 N N N 5.462 6.226 3.266 3.406 0.491 0.760 C23 A7T 2 A7T N27 N27 N 0 1 N N N 4.635 7.059 2.606 4.427 -0.313 1.116 N27 A7T 3 A7T C32 C32 C 0 1 N N N 3.246 6.689 2.249 4.161 -1.683 1.561 C32 A7T 4 A7T C36 C36 C 0 1 Y N N 2.085 6.724 3.221 4.236 -2.618 0.381 C36 A7T 5 A7T C38 C38 C 0 1 Y N N 2.280 7.127 4.542 4.403 -2.110 -0.894 C38 A7T 6 A7T C41 C41 C 0 1 Y N N 1.198 7.169 5.412 4.472 -2.967 -1.976 C41 A7T 7 A7T C42 C42 C 0 1 Y N N -0.073 6.834 4.964 4.375 -4.333 -1.783 C42 A7T 8 A7T C39 C39 C 0 1 Y N N -0.276 6.441 3.647 4.208 -4.841 -0.509 C39 A7T 9 A7T C43 C43 C 0 1 N N N -1.678 6.096 3.212 4.102 -6.329 -0.299 C43 A7T 10 A7T C37 C37 C 0 1 Y N N 0.803 6.388 2.769 4.145 -3.984 0.574 C37 A7T 11 A7T C40 C40 C 0 1 N N N 0.575 5.977 1.340 3.970 -4.538 1.964 C40 A7T 12 A7T C31 C31 C 0 1 N N N 5.065 8.355 2.022 5.805 0.183 1.059 C31 A7T 13 A7T C35 C35 C 0 1 N N N 5.372 9.337 3.150 6.871 -0.603 1.823 C35 A7T 14 A7T C34 C34 C 0 1 N N N 4.049 9.434 2.408 6.403 0.757 2.345 C34 A7T 15 A7T C21 C21 C 0 1 N N N 6.885 6.514 3.527 3.678 1.806 0.180 C21 A7T 16 A7T C24 C24 C 0 1 N N S 7.352 6.697 4.948 5.109 2.238 -0.009 C24 A7T 17 A7T N28 N28 N 0 1 N N N 8.652 7.337 5.008 5.168 3.708 -0.065 N28 A7T 18 A7T C29 C29 C 0 1 N N N 7.544 5.315 5.596 5.591 1.690 -1.363 C29 A7T 19 A7T N33 N33 N 0 1 N N N 8.612 4.618 4.890 4.647 2.146 -2.396 N33 A7T 20 A7T C30 C30 C 0 1 N N N 9.907 5.234 4.687 4.619 3.612 -2.467 C30 A7T 21 A7T C25 C25 C 0 1 N N R 9.695 6.679 4.222 4.278 4.216 -1.114 C25 A7T 22 A7T C22 C22 C 0 1 N N N 9.282 6.626 2.755 2.825 3.967 -0.734 C22 A7T 23 A7T C20 C20 C 0 1 N N N 7.788 6.531 2.492 2.648 2.586 -0.171 C20 A7T 24 A7T C19 C19 C 0 1 Y N N 7.379 6.505 1.013 1.283 2.069 0.007 C19 A7T 25 A7T C17 C17 C 0 1 Y N N 6.497 5.548 0.503 0.414 2.680 0.919 C17 A7T 26 A7T C15 C15 C 0 1 Y N N 6.118 5.562 -0.847 -0.863 2.193 1.081 C15 A7T 27 A7T C18 C18 C 0 1 Y N N 7.882 7.454 0.098 0.846 0.968 -0.739 C18 A7T 28 A7T C16 C16 C 0 1 Y N N 7.520 7.476 -1.259 -0.433 0.489 -0.569 C16 A7T 29 A7T C14 C14 C 0 1 Y N N 6.617 6.524 -1.737 -1.290 1.096 0.342 C14 A7T 30 A7T O13 O13 O 0 1 N N N 6.214 6.490 -3.063 -2.550 0.619 0.507 O13 A7T 31 A7T C12 C12 C 0 1 N N N 6.322 7.656 -3.910 -2.925 -0.511 -0.284 C12 A7T 32 A7T C8 C8 C 0 1 N N N 4.973 8.023 -4.513 -4.369 -0.902 0.037 C8 A7T 33 A7T O5 O5 O 0 1 N N N 4.375 9.042 -3.707 -5.248 0.150 -0.367 O5 A7T 34 A7T C3 C3 C 0 1 Y N N 3.010 9.152 -3.695 -6.577 -0.039 -0.151 C3 A7T 35 A7T C6 C6 C 0 1 Y N N 2.244 8.782 -2.500 -7.152 0.368 1.045 C6 A7T 36 A7T CL9 CL9 CL 0 0 N N N 3.192 8.220 -1.089 -6.175 1.120 2.267 CL9 A7T 37 A7T C10 C10 C 0 1 Y N N 0.856 8.887 -2.498 -8.503 0.174 1.261 C10 A7T 38 A7T C7 C7 C 0 1 Y N N 0.177 9.328 -3.633 -9.282 -0.424 0.288 C7 A7T 39 A7T C11 C11 C 0 1 N N N -1.323 9.435 -3.642 -10.755 -0.634 0.528 C11 A7T 40 A7T C4 C4 C 0 1 Y N N 0.850 9.691 -4.788 -8.712 -0.831 -0.904 C4 A7T 41 A7T C2 C2 C 0 1 Y N N 2.231 9.623 -4.856 -7.362 -0.635 -1.128 C2 A7T 42 A7T CL1 CL1 CL 0 0 N N N 3.062 10.109 -6.346 -6.648 -1.139 -2.628 CL1 A7T 43 A7T H32 H32 H 0 1 N N N 2.965 7.387 1.447 4.903 -1.975 2.304 H32 A7T 44 A7T H32A H32A H 0 0 N N N 3.347 5.609 2.066 3.165 -1.735 2.002 H32A A7T 45 A7T H38 H38 H 0 1 N N N 3.265 7.404 4.886 4.478 -1.043 -1.044 H38 A7T 46 A7T H41 H41 H 0 1 N N N 1.346 7.463 6.441 4.602 -2.570 -2.972 H41 A7T 47 A7T H42 H42 H 0 1 N N N -0.910 6.879 5.645 4.429 -5.002 -2.629 H42 A7T 48 A7T H43 H43 H 0 1 N N N -2.327 6.012 4.096 5.097 -6.745 -0.138 H43 A7T 49 A7T H43A H43A H 0 0 N N N -2.061 6.887 2.550 3.479 -6.530 0.572 H43A A7T 50 A7T H43B H43B H 0 0 N N N -1.669 5.138 2.672 3.654 -6.789 -1.180 H43B A7T 51 A7T H40 H40 H 0 1 N N N 0.519 6.873 0.705 2.911 -4.713 2.155 H40 A7T 52 A7T H40A H40A H 0 0 N N N 1.407 5.341 1.004 4.515 -5.478 2.053 H40A A7T 53 A7T H40B H40B H 0 0 N N N -0.368 5.416 1.266 4.356 -3.824 2.692 H40B A7T 54 A7T H31 H31 H 0 1 N N N 5.568 8.037 1.097 6.099 0.646 0.117 H31 A7T 55 A7T H35 H35 H 0 1 N N N 5.586 9.162 4.215 6.549 -1.490 2.369 H35 A7T 56 A7T H35A H35A H 0 0 N N N 6.193 10.028 3.392 7.867 -0.658 1.384 H35A A7T 57 A7T H34 H34 H 0 1 N N N 3.612 10.255 1.820 7.091 1.597 2.249 H34 A7T 58 A7T H34A H34A H 0 0 N N N 2.985 9.455 2.687 5.772 0.765 3.234 H34A A7T 59 A7T H24 H24 H 0 1 N N N 6.596 7.312 5.459 5.728 1.866 0.808 H24 A7T 60 A7T HN28 HN28 H 0 0 N N N 8.550 8.269 4.659 4.940 4.113 0.830 HN28 A7T 61 A7T H29 H29 H 0 1 N N N 7.814 5.435 6.656 6.589 2.072 -1.581 H29 A7T 62 A7T H29A H29A H 0 0 N N N 6.611 4.736 5.533 5.611 0.601 -1.334 H29A A7T 63 A7T HN33 HN33 H 0 0 N N N 8.787 3.787 5.417 4.871 1.744 -3.294 HN33 A7T 64 A7T H30 H30 H 0 1 N N N 10.474 5.226 5.630 5.597 3.973 -2.785 H30 A7T 65 A7T H30A H30A H 0 0 N N N 10.473 4.675 3.927 3.870 3.921 -3.196 H30A A7T 66 A7T H25 H25 H 0 1 N N N 10.621 7.257 4.355 4.418 5.295 -1.181 H25 A7T 67 A7T H22 H22 H 0 1 N N N 9.642 7.549 2.278 2.518 4.702 0.010 H22 A7T 68 A7T H22A H22A H 0 0 N N N 9.720 5.702 2.350 2.199 4.071 -1.620 H22A A7T 69 A7T H17 H17 H 0 1 N N N 6.101 4.786 1.159 0.746 3.532 1.494 H17 A7T 70 A7T H15 H15 H 0 1 N N N 5.427 4.816 -1.209 -1.534 2.664 1.785 H15 A7T 71 A7T H18 H18 H 0 1 N N N 8.578 8.198 0.458 1.511 0.496 -1.447 H18 A7T 72 A7T H16 H16 H 0 1 N N N 7.935 8.219 -1.924 -0.771 -0.361 -1.144 H16 A7T 73 A7T H12 H12 H 0 1 N N N 6.686 8.502 -3.308 -2.843 -0.258 -1.341 H12 A7T 74 A7T H12A H12A H 0 0 N N N 7.022 7.431 -4.728 -2.263 -1.347 -0.058 H12A A7T 75 A7T H8 H8 H 0 1 N N N 5.113 8.395 -5.539 -4.625 -1.816 -0.499 H8 A7T 76 A7T H8A H8A H 0 1 N N N 4.322 7.137 -4.543 -4.470 -1.069 1.109 H8A A7T 77 A7T H10 H10 H 0 1 N N N 0.300 8.625 -1.610 -8.951 0.491 2.192 H10 A7T 78 A7T H11 H11 H 0 1 N N N -1.695 9.461 -2.607 -11.308 0.237 0.176 H11 A7T 79 A7T H11A H11A H 0 0 N N N -1.622 10.357 -4.162 -11.089 -1.519 -0.014 H11A A7T 80 A7T H11B H11B H 0 0 N N N -1.749 8.565 -4.163 -10.934 -0.772 1.594 H11B A7T 81 A7T H4 H4 H 0 1 N N N 0.290 10.031 -5.647 -9.323 -1.298 -1.662 H4 A7T 82 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal A7T C23 O26 DOUB N N 1 A7T N27 C23 SING N N 2 A7T C23 C21 SING N N 3 A7T C31 N27 SING N N 4 A7T C32 N27 SING N N 5 A7T C32 C36 SING N N 6 A7T C32 H32 SING N N 7 A7T C32 H32A SING N N 8 A7T C37 C36 DOUB Y N 9 A7T C36 C38 SING Y N 10 A7T C38 C41 DOUB Y N 11 A7T C38 H38 SING N N 12 A7T C42 C41 SING Y N 13 A7T C41 H41 SING N N 14 A7T C39 C42 DOUB Y N 15 A7T C42 H42 SING N N 16 A7T C37 C39 SING Y N 17 A7T C43 C39 SING N N 18 A7T C43 H43 SING N N 19 A7T C43 H43A SING N N 20 A7T C43 H43B SING N N 21 A7T C40 C37 SING N N 22 A7T C40 H40 SING N N 23 A7T C40 H40A SING N N 24 A7T C40 H40B SING N N 25 A7T C31 C34 SING N N 26 A7T C31 C35 SING N N 27 A7T C31 H31 SING N N 28 A7T C34 C35 SING N N 29 A7T C35 H35 SING N N 30 A7T C35 H35A SING N N 31 A7T C34 H34 SING N N 32 A7T C34 H34A SING N N 33 A7T C20 C21 DOUB N N 34 A7T C21 C24 SING N N 35 A7T C24 N28 SING N N 36 A7T C24 C29 SING N N 37 A7T C24 H24 SING N N 38 A7T C25 N28 SING N N 39 A7T N28 HN28 SING N N 40 A7T N33 C29 SING N N 41 A7T C29 H29 SING N N 42 A7T C29 H29A SING N N 43 A7T C30 N33 SING N N 44 A7T N33 HN33 SING N N 45 A7T C25 C30 SING N N 46 A7T C30 H30 SING N N 47 A7T C30 H30A SING N N 48 A7T C22 C25 SING N N 49 A7T C25 H25 SING N N 50 A7T C20 C22 SING N N 51 A7T C22 H22 SING N N 52 A7T C22 H22A SING N N 53 A7T C19 C20 SING N N 54 A7T C18 C19 DOUB Y N 55 A7T C17 C19 SING Y N 56 A7T C15 C17 DOUB Y N 57 A7T C17 H17 SING N N 58 A7T C14 C15 SING Y N 59 A7T C15 H15 SING N N 60 A7T C16 C18 SING Y N 61 A7T C18 H18 SING N N 62 A7T C14 C16 DOUB Y N 63 A7T C16 H16 SING N N 64 A7T O13 C14 SING N N 65 A7T C12 O13 SING N N 66 A7T C8 C12 SING N N 67 A7T C12 H12 SING N N 68 A7T C12 H12A SING N N 69 A7T C8 O5 SING N N 70 A7T C8 H8 SING N N 71 A7T C8 H8A SING N N 72 A7T O5 C3 SING N N 73 A7T C2 C3 DOUB Y N 74 A7T C3 C6 SING Y N 75 A7T C6 C10 DOUB Y N 76 A7T C6 CL9 SING N N 77 A7T C7 C10 SING Y N 78 A7T C10 H10 SING N N 79 A7T C4 C7 DOUB Y N 80 A7T C11 C7 SING N N 81 A7T C11 H11 SING N N 82 A7T C11 H11A SING N N 83 A7T C11 H11B SING N N 84 A7T C2 C4 SING Y N 85 A7T C4 H4 SING N N 86 A7T CL1 C2 SING N N 87 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor A7T SMILES ACDLabs 10.04 "Clc6cc(cc(Cl)c6OCCOc5ccc(C3=C(C(=O)N(C1CC1)Cc2cccc(c2C)C)C4NC(C3)CNC4)cc5)C" A7T SMILES_CANONICAL CACTVS 3.341 "Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)c(Cl)c1" A7T SMILES CACTVS 3.341 "Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)c(Cl)c1" A7T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(C[C@@H]4CNC[C@H]3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)Cl" A7T SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(CC4CNCC3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)Cl" A7T InChI InChI 1.03 "InChI=1S/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/m1/s1" A7T InChIKey InChI 1.03 VKBBVOVNGWGZCA-HVIPQOSHSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier A7T "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide" A7T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,5R)-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-7-ene-8-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A7T "Create component" 2009-02-18 PDBJ A7T "Modify aromatic_flag" 2011-06-04 RCSB A7T "Modify descriptor" 2011-06-04 RCSB #