data_63P # _chem_comp.id 63P _chem_comp.name "(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H39 Cl N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-20 _chem_comp.pdbx_modified_date 2016-08-24 _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 683.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63P _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 5HI4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 63P C36 C1 C 0 1 Y N N 73.428 -47.783 -46.848 -2.747 0.477 3.888 C36 63P 1 63P C35 C2 C 0 1 Y N N 74.761 -47.945 -46.436 -2.659 0.294 2.506 C35 63P 2 63P C33 C3 C 0 1 N N N 76.122 -46.784 -44.585 -3.565 -1.503 0.932 C33 63P 3 63P C37 C4 C 0 1 N N N 73.329 -45.436 -44.296 -4.615 -2.532 3.654 C37 63P 4 63P C34 C5 C 0 1 Y N N 74.938 -47.065 -45.382 -3.358 -0.872 2.245 C34 63P 5 63P C32 C6 C 0 1 N N N 83.950 -40.226 -46.215 3.569 0.180 0.604 C32 63P 6 63P N3 N1 N 0 1 N N N 82.695 -39.642 -46.110 4.081 -1.027 1.000 N3 63P 7 63P C4 C7 C 0 1 N N N 80.732 -39.194 -44.632 3.622 -3.341 0.297 C4 63P 8 63P N2 N2 N 0 1 N N N 79.423 -44.762 -44.032 -1.909 -3.333 -1.054 N2 63P 9 63P C7 C8 C 0 1 Y N N 79.244 -42.639 -45.301 0.394 -2.713 -1.571 C7 63P 10 63P C6 C9 C 0 1 Y N N 79.569 -41.285 -45.422 1.737 -2.720 -1.238 C6 63P 11 63P C9 C10 C 0 1 Y N N 80.395 -42.719 -43.191 -0.102 -3.958 0.419 C9 63P 12 63P C13 C11 C 0 1 N N N 79.648 -48.073 -44.860 -3.606 -0.354 -2.541 C13 63P 13 63P C20 C12 C 0 1 Y N N 84.128 -45.335 -45.348 -0.303 3.569 -0.697 C20 63P 14 63P C21 C13 C 0 1 Y N N 83.202 -44.332 -45.087 -0.169 3.046 0.580 C21 63P 15 63P C8 C14 C 0 1 Y N N 79.675 -43.377 -44.196 -0.531 -3.332 -0.746 C8 63P 16 63P N5 N3 N 0 1 Y N N 72.767 -46.901 -46.103 -3.445 -0.514 4.380 N5 63P 17 63P C18 C15 C 0 1 Y N N 82.334 -48.305 -42.119 -4.869 2.651 -0.642 C18 63P 18 63P C16 C16 C 0 1 Y N N 83.215 -47.052 -43.986 -2.576 3.046 -1.241 C16 63P 19 63P C19 C17 C 0 1 Y N N 81.129 -48.488 -42.804 -4.820 1.420 -1.268 C19 63P 20 63P C26 C18 C 0 1 N N N 83.600 -41.991 -48.122 3.577 2.657 0.865 C26 63P 21 63P C1 C19 C 0 1 N N N 82.258 -35.512 -46.477 7.681 -3.006 -1.562 C1 63P 22 63P N1 N4 N 0 1 N N N 82.149 -36.928 -46.217 6.243 -2.782 -1.393 N1 63P 23 63P C2 C20 C 0 1 N N N 82.535 -37.491 -45.011 5.773 -2.251 -0.247 C2 63P 24 63P O1 O1 O 0 1 N N N 82.977 -36.848 -44.058 6.541 -1.959 0.645 O1 63P 25 63P C3 C21 C 0 1 N N R 82.234 -38.986 -44.885 4.291 -2.020 -0.074 C3 63P 26 63P C5 C22 C 0 1 Y N N 80.339 -40.640 -44.448 2.166 -3.332 -0.073 C5 63P 27 63P C10 C23 C 0 1 Y N N 80.736 -41.367 -43.321 1.238 -3.951 0.752 C10 63P 28 63P C11 C24 C 0 1 N N N 78.972 -45.630 -45.024 -2.310 -2.361 -1.919 C11 63P 29 63P O2 O2 O 0 1 N N N 78.863 -45.375 -46.221 -1.804 -2.234 -3.015 O2 63P 30 63P C12 C25 C 0 1 N N S 78.607 -47.011 -44.472 -3.444 -1.459 -1.502 C12 63P 31 63P C14 C26 C 0 1 Y N N 80.946 -47.950 -44.091 -3.649 0.995 -1.869 C14 63P 32 63P C15 C27 C 0 1 Y N N 82.013 -47.248 -44.679 -2.532 1.806 -1.861 C15 63P 33 63P C17 C28 C 0 1 Y N N 83.373 -47.590 -42.709 -3.754 3.462 -0.627 C17 63P 34 63P CL1 CL1 CL 0 0 N N N 79.900 -49.414 -42.018 -6.231 0.408 -1.297 CL1 63P 35 63P O3 O3 O 0 1 N N N 84.317 -46.415 -44.519 -1.510 3.868 -1.220 O3 63P 36 63P C22 C29 C 0 1 Y N N 83.053 -43.272 -45.983 1.087 2.754 1.078 C22 63P 37 63P C23 C30 C 0 1 Y N N 83.834 -43.161 -47.146 2.215 2.982 0.309 C23 63P 38 63P C24 C31 C 0 1 Y N N 84.822 -44.139 -47.340 2.086 3.517 -0.956 C24 63P 39 63P C25 C32 C 0 1 Y N N 84.967 -45.216 -46.453 0.835 3.804 -1.462 C25 63P 40 63P C27 C33 C 0 1 N N N 82.098 -41.778 -48.440 3.984 3.770 1.844 C27 63P 41 63P C28 C34 C 0 1 N N N 81.737 -42.883 -49.432 5.107 4.580 1.189 C28 63P 42 63P C29 C35 C 0 1 N N N 83.028 -43.194 -50.181 5.375 3.970 -0.192 C29 63P 43 63P C30 C36 C 0 1 N N N 84.084 -42.274 -49.573 4.632 2.630 -0.243 C30 63P 44 63P C31 C37 C 0 1 N N N 84.298 -40.703 -47.618 3.555 1.315 1.595 C31 63P 45 63P O4 O4 O 0 1 N N N 84.749 -40.359 -45.289 3.152 0.341 -0.521 O4 63P 46 63P N4 N5 N 0 1 N N N 77.312 -47.314 -45.083 -3.147 -0.880 -0.188 N4 63P 47 63P O5 O5 O 0 1 N N N 76.089 -46.106 -43.560 -4.111 -2.587 0.858 O5 63P 48 63P N6 N6 N 0 1 Y N N 73.698 -46.472 -45.230 -3.818 -1.319 3.451 N6 63P 49 63P H36 H1 H 0 1 N N N 72.988 -48.316 -47.678 -2.311 1.289 4.450 H36 63P 50 63P H35 H2 H 0 1 N N N 75.496 -48.617 -46.855 -2.155 0.928 1.792 H35 63P 51 63P H37 H3 H 0 1 N N N 72.280 -45.149 -44.462 -3.954 -3.364 3.895 H37 63P 52 63P H38 H4 H 0 1 N N N 73.449 -45.809 -43.268 -5.314 -2.374 4.475 H38 63P 53 63P H39 H5 H 0 1 N N N 73.977 -44.560 -44.446 -5.168 -2.759 2.743 H39 63P 54 63P H33 H6 H 0 1 N N N 82.083 -39.670 -46.900 4.294 -1.217 1.929 H33 63P 55 63P H7 H7 H 0 1 N N N 80.454 -38.641 -43.723 4.122 -4.156 -0.231 H7 63P 56 63P H8 H8 H 0 1 N N N 80.177 -38.790 -45.491 3.720 -3.505 1.372 H8 63P 57 63P H13 H9 H 0 1 N N N 79.583 -45.150 -43.124 -2.523 -3.938 -0.605 H13 63P 58 63P H10 H10 H 0 1 N N N 78.655 -43.119 -46.068 0.092 -2.214 -2.478 H10 63P 59 63P H9 H11 H 0 1 N N N 79.221 -40.729 -46.280 2.447 -2.256 -1.905 H9 63P 60 63P H11 H12 H 0 1 N N N 80.691 -43.261 -42.305 -0.824 -4.444 1.058 H11 63P 61 63P H15 H13 H 0 1 N N N 79.221 -49.068 -44.666 -2.770 -0.377 -3.241 H15 63P 62 63P H14 H14 H 0 1 N N N 79.867 -47.971 -45.933 -4.536 -0.510 -3.092 H14 63P 63 63P H19 H15 H 0 1 N N N 82.599 -44.373 -44.192 -1.045 2.868 1.186 H19 63P 64 63P H18 H16 H 0 1 N N N 82.459 -48.719 -41.130 -5.782 2.980 -0.168 H18 63P 65 63P H4 H17 H 0 1 N N N 81.895 -35.296 -47.493 8.035 -3.690 -0.790 H4 63P 66 63P H3 H18 H 0 1 N N N 81.652 -34.957 -45.745 7.868 -3.439 -2.545 H3 63P 67 63P H5 H19 H 0 1 N N N 83.310 -35.203 -46.391 8.209 -2.056 -1.476 H5 63P 68 63P H6 H20 H 0 1 N N N 81.782 -37.523 -46.932 5.628 -3.016 -2.107 H6 63P 69 63P H1 H21 H 0 1 N N N 82.791 -39.384 -44.024 3.882 -1.644 -1.009 H1 63P 70 63P H12 H22 H 0 1 N N N 81.310 -40.882 -42.545 1.568 -4.431 1.662 H12 63P 71 63P H2 H23 H 0 1 N N N 78.518 -46.962 -43.377 -4.364 -2.041 -1.434 H2 63P 72 63P H16 H24 H 0 1 N N N 81.905 -46.854 -45.679 -1.623 1.474 -2.340 H16 63P 73 63P H17 H25 H 0 1 N N N 84.303 -47.452 -42.177 -3.795 4.423 -0.136 H17 63P 74 63P H20 H26 H 0 1 N N N 82.314 -42.513 -45.776 1.188 2.351 2.075 H20 63P 75 63P H21 H27 H 0 1 N N N 85.484 -44.061 -48.190 2.958 3.724 -1.559 H21 63P 76 63P H22 H28 H 0 1 N N N 85.733 -45.957 -46.628 0.741 4.213 -2.457 H22 63P 77 63P H24 H29 H 0 1 N N N 81.936 -40.788 -48.890 3.130 4.416 2.036 H24 63P 78 63P H23 H30 H 0 1 N N N 81.494 -41.868 -47.525 4.339 3.332 2.776 H23 63P 79 63P H26 H31 H 0 1 N N N 80.962 -42.535 -50.130 4.797 5.618 1.076 H26 63P 80 63P H25 H32 H 0 1 N N N 81.377 -43.775 -48.899 6.007 4.522 1.799 H25 63P 81 63P H28 H33 H 0 1 N N N 82.909 -42.986 -51.255 4.997 4.630 -0.970 H28 63P 82 63P H27 H34 H 0 1 N N N 83.310 -44.248 -50.041 6.443 3.806 -0.321 H27 63P 83 63P H29 H35 H 0 1 N N N 85.066 -42.770 -49.561 5.340 1.821 -0.052 H29 63P 84 63P H30 H36 H 0 1 N N N 84.153 -41.337 -50.145 4.171 2.488 -1.214 H30 63P 85 63P H31 H37 H 0 1 N N N 85.383 -40.882 -47.647 2.662 1.244 2.213 H31 63P 86 63P H32 H38 H 0 1 N N N 84.041 -39.893 -48.316 4.436 1.239 2.235 H32 63P 87 63P H34 H39 H 0 1 N N N 77.280 -47.918 -45.880 -2.651 -0.050 -0.125 H34 63P 88 # 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 63P C29 C30 SING N N 1 63P C29 C28 SING N N 2 63P C30 C26 SING N N 3 63P C28 C27 SING N N 4 63P C27 C26 SING N N 5 63P C26 C31 SING N N 6 63P C26 C23 SING N N 7 63P C31 C32 SING N N 8 63P C24 C23 DOUB Y N 9 63P C24 C25 SING Y N 10 63P C23 C22 SING Y N 11 63P C36 C35 SING Y N 12 63P C36 N5 DOUB Y N 13 63P C1 N1 SING N N 14 63P C25 C20 DOUB Y N 15 63P C35 C34 DOUB Y N 16 63P O2 C11 DOUB N N 17 63P N1 C2 SING N N 18 63P C32 N3 SING N N 19 63P C32 O4 DOUB N N 20 63P N3 C3 SING N N 21 63P N5 N6 SING Y N 22 63P C22 C21 DOUB Y N 23 63P C6 C7 DOUB Y N 24 63P C6 C5 SING Y N 25 63P C34 N6 SING Y N 26 63P C34 C33 SING N N 27 63P C20 C21 SING Y N 28 63P C20 O3 SING N N 29 63P C7 C8 SING Y N 30 63P N6 C37 SING N N 31 63P N4 C33 SING N N 32 63P N4 C12 SING N N 33 63P C11 C12 SING N N 34 63P C11 N2 SING N N 35 63P C2 C3 SING N N 36 63P C2 O1 DOUB N N 37 63P C3 C4 SING N N 38 63P C13 C12 SING N N 39 63P C13 C14 SING N N 40 63P C15 C14 DOUB Y N 41 63P C15 C16 SING Y N 42 63P C4 C5 SING N N 43 63P C33 O5 DOUB N N 44 63P O3 C16 SING N N 45 63P C5 C10 DOUB Y N 46 63P C8 N2 SING N N 47 63P C8 C9 DOUB Y N 48 63P C14 C19 SING Y N 49 63P C16 C17 DOUB Y N 50 63P C10 C9 SING Y N 51 63P C19 C18 DOUB Y N 52 63P C19 CL1 SING N N 53 63P C17 C18 SING Y N 54 63P C36 H36 SING N N 55 63P C35 H35 SING N N 56 63P C37 H37 SING N N 57 63P C37 H38 SING N N 58 63P C37 H39 SING N N 59 63P N3 H33 SING N N 60 63P C4 H7 SING N N 61 63P C4 H8 SING N N 62 63P N2 H13 SING N N 63 63P C7 H10 SING N N 64 63P C6 H9 SING N N 65 63P C9 H11 SING N N 66 63P C13 H15 SING N N 67 63P C13 H14 SING N N 68 63P C21 H19 SING N N 69 63P C18 H18 SING N N 70 63P C1 H4 SING N N 71 63P C1 H3 SING N N 72 63P C1 H5 SING N N 73 63P N1 H6 SING N N 74 63P C3 H1 SING N N 75 63P C10 H12 SING N N 76 63P C12 H2 SING N N 77 63P C15 H16 SING N N 78 63P C17 H17 SING N N 79 63P C22 H20 SING N N 80 63P C24 H21 SING N N 81 63P C25 H22 SING N N 82 63P C27 H24 SING N N 83 63P C27 H23 SING N N 84 63P C28 H26 SING N N 85 63P C28 H25 SING N N 86 63P C29 H28 SING N N 87 63P C29 H27 SING N N 88 63P C30 H29 SING N N 89 63P C30 H30 SING N N 90 63P C31 H31 SING N N 91 63P C31 H32 SING N N 92 63P N4 H34 SING N N 93 # 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 63P SMILES ACDLabs 12.01 "c6cc(C(=O)NC2Cc1c(ccc(c1)Oc5ccc(C4(CC(NC(Cc3ccc(NC2=O)cc3)C(NC)=O)=O)CCCC4)cc5)Cl)n(C)n6" 63P InChI InChI 1.03 ;InChI=1S/C37H39ClN6O5/c1-39-34(46)30-19-23-5-9-26(10-6-23)41-35(47)31(43-36(48)32-15-18-40-44(32)2)21-24-20-28(13-14-29(24)38)49-27-11-7-25(8-12-27)37(16-3-4-17-37)22-33(45)42-30/h5-15,18,20,30-31H,3-4,16-17,19,21-22H2,1-2H3,(H,39,46)(H,41,47)(H,42,45)(H,43,48)/t30-,31+/m1/s1 ; 63P InChIKey InChI 1.03 YLXUJTMICDNYSR-JSOSNVBQSA-N 63P SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@H]1Cc2ccc(NC(=O)[C@H](Cc3cc(Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)ccc3Cl)NC(=O)c6ccnn6C)cc2" 63P SMILES CACTVS 3.385 "CNC(=O)[CH]1Cc2ccc(NC(=O)[CH](Cc3cc(Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)ccc3Cl)NC(=O)c6ccnn6C)cc2" 63P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](Cc3cc(ccc3Cl)Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)NC(=O)c6ccnn6C" 63P SMILES "OpenEye OEToolkits" 2.0.4 "CNC(=O)C1Cc2ccc(cc2)NC(=O)C(Cc3cc(ccc3Cl)Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)NC(=O)c6ccnn6C" # 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 63P "SYSTEMATIC NAME" ACDLabs 12.01 "(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-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 63P "Create component" 2016-01-20 RCSB 63P "Initial release" 2016-08-31 RCSB #