data_BGY # _chem_comp.id BGY _chem_comp.name "tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H43 Cl I N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-08 _chem_comp.pdbx_modified_date 2017-12-15 _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 712.062 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGY _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 5QCC _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 BGY C13 C1 C 0 1 N N N -2.707 -2.408 -14.487 -2.398 5.887 0.948 C13 BGY 1 BGY C15 C2 C 0 1 N N N -2.408 -3.856 -14.773 -2.095 4.441 0.552 C15 BGY 2 BGY C17 C3 C 0 1 N N N -2.583 -4.797 -13.587 -2.358 3.520 1.745 C17 BGY 3 BGY C22 C4 C 0 1 Y N N -4.813 -3.638 -11.085 -2.353 0.083 0.611 C22 BGY 4 BGY C23 C5 C 0 1 Y N N -5.770 -4.252 -11.930 -1.026 0.245 1.031 C23 BGY 5 BGY C24 C6 C 0 1 Y N N -5.062 -4.765 -12.968 -0.880 1.514 1.485 C24 BGY 6 BGY C30 C7 C 0 1 N N N -5.655 -5.513 -14.122 0.411 2.089 2.012 C30 BGY 7 BGY C31 C8 C 0 1 N N N -7.178 -5.351 -14.076 1.354 0.936 2.376 C31 BGY 8 BGY C33 C9 C 0 1 N N N -7.242 -4.392 -11.825 0.088 -0.774 1.008 C33 BGY 9 BGY C1 C10 C 0 1 N N N -2.632 -0.119 -15.254 -3.098 6.508 -1.286 C1 BGY 10 BGY C3 C11 C 0 1 N N N -1.223 -1.743 -16.265 -2.195 8.184 0.207 C3 BGY 11 BGY C39 C12 C 0 1 Y N N -5.018 -2.915 -9.808 -2.944 -1.153 0.040 C39 BGY 12 BGY C4 C13 C 0 1 N N N -1.096 -0.861 -17.479 -1.869 9.067 -1.003 C4 BGY 13 BGY C41 C14 C 0 1 Y N N -4.030 -2.870 -8.831 -2.176 -1.986 -0.770 C41 BGY 14 BGY C42 C15 C 0 1 Y N N -4.247 -2.184 -7.647 -2.730 -3.134 -1.299 C42 BGY 15 BGY C43 C16 C 0 1 Y N N -5.450 -1.541 -7.434 -4.048 -3.459 -1.025 C43 BGY 16 BGY C44 C17 C 0 1 Y N N -6.438 -1.578 -8.390 -4.816 -2.634 -0.221 C44 BGY 17 BGY C45 C18 C 0 1 Y N N -6.222 -2.262 -9.577 -4.268 -1.486 0.317 C45 BGY 18 BGY C56 C19 C 0 1 N N N -8.445 -6.489 -12.238 2.454 -0.304 0.571 C56 BGY 19 BGY C58 C20 C 0 1 N N N -8.844 -7.567 -13.208 3.729 0.441 0.871 C58 BGY 20 BGY C6 C21 C 0 1 N N N -2.467 0.765 -16.477 -2.763 7.407 -2.479 C6 BGY 21 BGY C60 C22 C 0 1 N N N -10.293 -7.485 -13.688 4.829 -0.024 -0.085 C60 BGY 22 BGY C62 C23 C 0 1 N N N -10.606 -6.127 -14.285 6.086 0.820 0.135 C62 BGY 23 BGY C63 C24 C 0 1 N N N -12.053 -6.043 -14.759 7.174 0.375 -0.847 C63 BGY 24 BGY C65 C25 C 0 1 N N N -12.059 -8.473 -15.169 6.225 -1.968 -0.799 C65 BGY 25 BGY C66 C26 C 0 1 N N N -10.610 -8.551 -14.698 5.148 -1.497 0.183 C66 BGY 26 BGY C75 C27 C 0 1 N N N -12.770 -6.900 -16.969 8.617 -1.566 -0.468 C75 BGY 27 BGY C81 C28 C 0 1 N N N -13.658 -5.028 -18.336 10.968 -1.336 -0.130 C81 BGY 28 BGY C83 C29 C 0 1 N N N -13.714 -3.542 -18.048 11.306 -2.302 -1.267 C83 BGY 29 BGY C85 C30 C 0 1 N N N -12.924 -5.301 -19.641 10.932 -2.100 1.195 C85 BGY 30 BGY C87 C31 C 0 1 N N N -15.056 -5.636 -18.340 12.034 -0.240 -0.057 C87 BGY 31 BGY I54 I1 I 0 1 N N N -8.283 -0.613 -8.128 -6.809 -3.132 0.186 I54 BGY 32 BGY N19 N1 N 0 1 Y N N -3.757 -4.470 -12.760 -2.068 2.134 1.365 N19 BGY 33 BGY N2 N2 N 0 1 N N N -2.520 -1.531 -15.633 -2.146 6.772 -0.197 N2 BGY 34 BGY N21 N3 N 0 1 Y N N -3.572 -3.761 -11.583 -2.983 1.222 0.819 N21 BGY 35 BGY N32 N4 N 0 1 N N N -7.674 -5.473 -12.696 1.343 -0.057 1.293 N32 BGY 36 BGY N64 N5 N 0 1 N N N -12.379 -7.135 -15.693 7.384 -1.072 -0.696 N64 BGY 37 BGY O5 O1 O 0 1 N N N -1.214 0.524 -17.141 -2.786 8.774 -2.061 O5 BGY 38 BGY O73 O2 O 0 1 N N N -8.824 -6.541 -11.074 2.428 -1.127 -0.320 O73 BGY 39 BGY O77 O3 O 0 1 N N N -12.983 -7.771 -17.778 8.778 -2.765 -0.345 O77 BGY 40 BGY O79 O4 O 0 1 N N N -12.874 -5.580 -17.186 9.670 -0.733 -0.376 O79 BGY 41 BGY CL2 CL1 CL 0 0 N N N -5.684 -0.690 -5.930 -4.739 -4.904 -1.693 CL2 BGY 42 BGY H1 H1 H 0 1 N N N -2.041 -2.070 -13.679 -3.442 5.971 1.249 H1 BGY 43 BGY H2 H2 H 0 1 N N N -3.753 -2.329 -14.157 -1.755 6.178 1.780 H2 BGY 44 BGY H3 H3 H 0 1 N N N -3.081 -4.191 -15.576 -2.737 4.150 -0.280 H3 BGY 45 BGY H4 H4 H 0 1 N N N -1.365 -3.928 -15.114 -1.051 4.357 0.251 H4 BGY 46 BGY H5 H5 H 0 1 N N N -2.697 -5.823 -13.968 -1.715 3.810 2.576 H5 BGY 47 BGY H6 H6 H 0 1 N N N -1.683 -4.738 -12.957 -3.402 3.603 2.046 H6 BGY 48 BGY H7 H7 H 0 1 N N N -5.393 -6.579 -14.047 0.873 2.712 1.246 H7 BGY 49 BGY H8 H8 H 0 1 N N N -5.267 -5.105 -15.067 0.208 2.690 2.900 H8 BGY 50 BGY H9 H9 H 0 1 N N N -7.448 -4.360 -14.470 2.365 1.321 2.508 H9 BGY 51 BGY H10 H10 H 0 1 N N N -7.643 -6.131 -14.697 1.018 0.469 3.302 H10 BGY 52 BGY H11 H11 H 0 1 N N N -7.725 -3.453 -12.133 -0.086 -1.531 1.772 H11 BGY 53 BGY H12 H12 H 0 1 N N N -7.518 -4.622 -10.785 0.141 -1.243 0.025 H12 BGY 54 BGY H13 H13 H 0 1 N N N -1.848 0.124 -14.521 -4.111 6.720 -0.943 H13 BGY 55 BGY H14 H14 H 0 1 N N N -3.621 0.060 -14.807 -3.027 5.463 -1.586 H14 BGY 56 BGY H15 H15 H 0 1 N N N -1.132 -2.797 -16.568 -1.464 8.363 0.996 H15 BGY 57 BGY H16 H16 H 0 1 N N N -0.424 -1.497 -15.550 -3.193 8.423 0.575 H16 BGY 58 BGY H17 H17 H 0 1 N N N -1.890 -1.122 -18.194 -1.960 10.117 -0.723 H17 BGY 59 BGY H18 H18 H 0 1 N N N -0.113 -1.032 -17.943 -0.851 8.866 -1.337 H18 BGY 60 BGY H19 H19 H 0 1 N N N -3.088 -3.372 -8.996 -1.148 -1.734 -0.984 H19 BGY 61 BGY H20 H20 H 0 1 N N N -3.476 -2.152 -6.891 -2.134 -3.780 -1.927 H20 BGY 62 BGY H21 H21 H 0 1 N N N -6.997 -2.287 -10.329 -4.867 -0.845 0.947 H21 BGY 63 BGY H22 H22 H 0 1 N N N -8.699 -8.541 -12.717 3.563 1.511 0.741 H22 BGY 64 BGY H23 H23 H 0 1 N N N -8.187 -7.498 -14.087 4.033 0.243 1.899 H23 BGY 65 BGY H24 H24 H 0 1 N N N -2.508 1.819 -16.164 -1.771 7.157 -2.856 H24 BGY 66 BGY H25 H25 H 0 1 N N N -3.288 0.559 -17.179 -3.501 7.254 -3.267 H25 BGY 67 BGY H26 H26 H 0 1 N N N -10.947 -7.633 -12.816 4.489 0.093 -1.114 H26 BGY 68 BGY H27 H27 H 0 1 N N N -9.939 -5.951 -15.142 5.853 1.872 -0.033 H27 BGY 69 BGY H28 H28 H 0 1 N N N -10.435 -5.353 -13.522 6.441 0.685 1.157 H28 BGY 70 BGY H29 H29 H 0 1 N N N -12.207 -5.080 -15.267 6.857 0.593 -1.867 H29 BGY 71 BGY H30 H30 H 0 1 N N N -12.719 -6.108 -13.886 8.101 0.905 -0.631 H30 BGY 72 BGY H31 H31 H 0 1 N N N -12.724 -8.694 -14.321 6.527 -2.986 -0.549 H31 BGY 73 BGY H32 H32 H 0 1 N N N -12.218 -9.217 -15.964 5.830 -1.944 -1.815 H32 BGY 74 BGY H33 H33 H 0 1 N N N -10.437 -9.537 -14.242 5.512 -1.610 1.204 H33 BGY 75 BGY H34 H34 H 0 1 N N N -9.946 -8.427 -15.566 4.246 -2.094 0.049 H34 BGY 76 BGY H35 H35 H 0 1 N N N -14.248 -3.371 -17.102 11.332 -1.757 -2.211 H35 BGY 77 BGY H36 H36 H 0 1 N N N -12.691 -3.145 -17.968 12.281 -2.754 -1.081 H36 BGY 78 BGY H37 H37 H 0 1 N N N -14.243 -3.030 -18.865 10.547 -3.082 -1.318 H37 BGY 79 BGY H38 H38 H 0 1 N N N -11.922 -4.848 -19.601 11.906 -2.552 1.381 H38 BGY 80 BGY H39 H39 H 0 1 N N N -12.830 -6.387 -19.788 10.691 -1.412 2.005 H39 BGY 81 BGY H40 H40 H 0 1 N N N -13.490 -4.865 -20.478 10.173 -2.880 1.144 H40 BGY 82 BGY H41 H41 H 0 1 N N N -15.554 -5.418 -17.383 12.059 0.304 -1.001 H41 BGY 83 BGY H42 H42 H 0 1 N N N -15.642 -5.203 -19.165 11.793 0.448 0.753 H42 BGY 84 BGY H43 H43 H 0 1 N N N -14.982 -6.725 -18.475 13.008 -0.692 0.128 H43 BGY 85 # 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 BGY C85 C81 SING N N 1 BGY C87 C81 SING N N 2 BGY C81 C83 SING N N 3 BGY C81 O79 SING N N 4 BGY O77 C75 DOUB N N 5 BGY C4 O5 SING N N 6 BGY C4 C3 SING N N 7 BGY O79 C75 SING N N 8 BGY O5 C6 SING N N 9 BGY C75 N64 SING N N 10 BGY C6 C1 SING N N 11 BGY C3 N2 SING N N 12 BGY N64 C65 SING N N 13 BGY N64 C63 SING N N 14 BGY N2 C1 SING N N 15 BGY N2 C13 SING N N 16 BGY C65 C66 SING N N 17 BGY C15 C13 SING N N 18 BGY C15 C17 SING N N 19 BGY C63 C62 SING N N 20 BGY C66 C60 SING N N 21 BGY C62 C60 SING N N 22 BGY C30 C31 SING N N 23 BGY C30 C24 SING N N 24 BGY C31 N32 SING N N 25 BGY C60 C58 SING N N 26 BGY C17 N19 SING N N 27 BGY C58 C56 SING N N 28 BGY C24 N19 SING Y N 29 BGY C24 C23 DOUB Y N 30 BGY N19 N21 SING Y N 31 BGY N32 C56 SING N N 32 BGY N32 C33 SING N N 33 BGY C56 O73 DOUB N N 34 BGY C23 C33 SING N N 35 BGY C23 C22 SING Y N 36 BGY N21 C22 DOUB Y N 37 BGY C22 C39 SING N N 38 BGY C39 C45 DOUB Y N 39 BGY C39 C41 SING Y N 40 BGY C45 C44 SING Y N 41 BGY C41 C42 DOUB Y N 42 BGY C44 I54 SING N N 43 BGY C44 C43 DOUB Y N 44 BGY C42 C43 SING Y N 45 BGY C43 CL2 SING N N 46 BGY C13 H1 SING N N 47 BGY C13 H2 SING N N 48 BGY C15 H3 SING N N 49 BGY C15 H4 SING N N 50 BGY C17 H5 SING N N 51 BGY C17 H6 SING N N 52 BGY C30 H7 SING N N 53 BGY C30 H8 SING N N 54 BGY C31 H9 SING N N 55 BGY C31 H10 SING N N 56 BGY C33 H11 SING N N 57 BGY C33 H12 SING N N 58 BGY C1 H13 SING N N 59 BGY C1 H14 SING N N 60 BGY C3 H15 SING N N 61 BGY C3 H16 SING N N 62 BGY C4 H17 SING N N 63 BGY C4 H18 SING N N 64 BGY C41 H19 SING N N 65 BGY C42 H20 SING N N 66 BGY C45 H21 SING N N 67 BGY C58 H22 SING N N 68 BGY C58 H23 SING N N 69 BGY C6 H24 SING N N 70 BGY C6 H25 SING N N 71 BGY C60 H26 SING N N 72 BGY C62 H27 SING N N 73 BGY C62 H28 SING N N 74 BGY C63 H29 SING N N 75 BGY C63 H30 SING N N 76 BGY C65 H31 SING N N 77 BGY C65 H32 SING N N 78 BGY C66 H33 SING N N 79 BGY C66 H34 SING N N 80 BGY C83 H35 SING N N 81 BGY C83 H36 SING N N 82 BGY C83 H37 SING N N 83 BGY C85 H38 SING N N 84 BGY C85 H39 SING N N 85 BGY C85 H40 SING N N 86 BGY C87 H41 SING N N 87 BGY C87 H42 SING N N 88 BGY C87 H43 SING N N 89 # 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 BGY SMILES ACDLabs 12.01 "C(CCn2c3c(c(c1cc(c(cc1)Cl)I)n2)CN(CC3)C(=O)CC4CCN(CC4)C(=O)OC(C)(C)C)N5CCOCC5" BGY InChI InChI 1.03 "InChI=1S/C31H43ClIN5O4/c1-31(2,3)42-30(40)36-12-7-22(8-13-36)19-28(39)37-14-9-27-24(21-37)29(23-5-6-25(32)26(33)20-23)34-38(27)11-4-10-35-15-17-41-18-16-35/h5-6,20,22H,4,7-19,21H2,1-3H3" BGY InChIKey InChI 1.03 ZBMNZIVATWUSMD-UHFFFAOYSA-N BGY SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3n(CCCN4CCOCC4)nc(c5ccc(Cl)c(I)c5)c3C2" BGY SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3n(CCCN4CCOCC4)nc(c5ccc(Cl)c(I)c5)c3C2" BGY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3c(c(nn3CCCN4CCOCC4)c5ccc(c(c5)I)Cl)C2" BGY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3c(c(nn3CCCN4CCOCC4)c5ccc(c(c5)I)Cl)C2" # 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 BGY "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate" BGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl 4-[2-[3-(4-chloranyl-3-iodanyl-phenyl)-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanylidene-ethyl]piperidine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BGY "Create component" 2017-08-08 RCSB BGY "Initial release" 2017-12-20 RCSB #