data_B37 # _chem_comp.id B37 _chem_comp.name "4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H29 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-phenyl-quinolin-4-yl)-methanon" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 471.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B37 _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 3H0Q _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 B37 C4 C4 C 0 1 Y N N 5.802 32.377 17.189 -6.682 0.333 0.142 C4 B37 1 B37 C6 C6 C 0 1 Y N N 4.230 33.610 15.788 -8.660 -0.684 -0.472 C6 B37 2 B37 C10 C10 C 0 1 Y N N 6.309 30.228 19.114 -4.105 0.172 1.167 C10 B37 3 B37 C20 C20 C 0 1 N N N 6.676 29.177 20.154 -2.705 0.109 1.720 C20 B37 4 B37 C21 C21 C 0 1 N N N 5.740 29.062 21.405 -1.715 -0.127 0.577 C21 B37 5 B37 C24 C24 C 0 1 N N N 6.366 28.022 22.374 -1.727 1.080 -0.365 C24 B37 6 B37 C28 C28 C 0 1 N N N 5.496 30.429 22.157 -0.309 -0.315 1.151 C28 B37 7 B37 C1 C1 C 0 1 Y N N 3.139 32.781 16.202 -8.193 -1.939 -0.089 C1 B37 8 B37 C2 C2 C 0 1 Y N N 3.383 31.713 17.132 -6.937 -2.070 0.431 C2 B37 9 B37 C3 C3 C 0 1 Y N N 4.698 31.480 17.645 -6.145 -0.913 0.552 C3 B37 10 B37 N5 N5 N 0 1 Y N N 5.506 33.396 16.276 -7.922 0.392 -0.354 N5 B37 11 B37 C9 C9 C 0 1 Y N N 4.961 30.415 18.597 -4.840 -0.970 1.067 C9 B37 12 B37 C11 C11 C 0 1 Y N N 7.353 31.124 18.645 -4.632 1.399 0.766 C11 B37 13 B37 C12 C12 C 0 1 Y N N 7.106 32.165 17.704 -5.893 1.491 0.262 C12 B37 14 B37 C16 C16 C 0 1 N N N 4.039 34.741 14.821 -10.049 -0.562 -1.044 C16 B37 15 B37 C25 C25 C 0 1 N N N 5.598 27.883 23.713 -0.761 0.825 -1.526 C25 B37 16 B37 N26 N26 N 0 1 N N N 5.200 29.232 24.312 0.563 0.500 -0.977 N26 B37 17 B37 C27 C27 C 0 1 N N N 4.559 30.204 23.364 0.673 -0.585 0.007 C27 B37 18 B37 C38 C38 C 0 1 N N N 5.429 29.515 25.715 1.656 1.185 -1.370 C38 B37 19 B37 C39 C39 C 0 1 Y N N 5.063 30.917 26.238 2.967 0.906 -0.744 C39 B37 20 B37 C40 C40 C 0 1 Y N N 6.026 32.061 26.338 3.738 1.948 -0.167 C40 B37 21 B37 C41 C41 C 0 1 Y N N 5.529 33.360 26.874 4.989 1.635 0.422 C41 B37 22 B37 N42 N42 N 0 1 Y N N 4.190 33.439 27.259 5.429 0.375 0.428 N42 B37 23 B37 C43 C43 C 0 1 Y N N 3.252 32.377 27.176 4.729 -0.608 -0.103 C43 B37 24 B37 C44 C44 C 0 1 Y N N 3.701 31.128 26.663 3.478 -0.381 -0.698 C44 B37 25 B37 C46 C46 C 0 1 Y N N 7.426 31.989 25.947 3.286 3.274 -0.169 C46 B37 26 B37 C47 C47 C 0 1 Y N N 8.296 33.127 26.066 4.053 4.250 0.394 C47 B37 27 B37 C48 C48 C 0 1 Y N N 7.796 34.372 26.578 5.284 3.946 0.973 C48 B37 28 B37 C49 C49 C 0 1 Y N N 6.425 34.487 26.981 5.753 2.669 0.994 C49 B37 29 B37 C54 C54 C 0 1 Y N N 1.838 32.650 27.637 5.273 -1.987 -0.064 C54 B37 30 B37 C55 C55 C 0 1 Y N N 1.207 33.932 27.584 4.551 -3.039 -0.625 C55 B37 31 B37 C56 C56 C 0 1 Y N N -0.147 34.131 28.034 5.062 -4.320 -0.586 C56 B37 32 B37 C57 C57 C 0 1 Y N N -0.911 33.027 28.552 6.288 -4.561 0.008 C57 B37 33 B37 C58 C58 C 0 1 Y N N -0.300 31.732 28.616 7.009 -3.520 0.566 C58 B37 34 B37 C59 C59 C 0 1 Y N N 1.048 31.554 28.169 6.510 -2.234 0.529 C59 B37 35 B37 O65 O65 O 0 1 N N N 5.548 28.581 26.498 1.564 2.031 -2.237 O65 B37 36 B37 H20 H20 H 0 1 N N N 6.659 28.201 19.647 -2.468 1.050 2.217 H20 B37 37 B37 H20A H20A H 0 0 N N N 7.654 29.487 20.549 -2.634 -0.708 2.437 H20A B37 38 B37 H21 H21 H 0 1 N N N 4.748 28.746 21.051 -2.005 -1.021 0.025 H21 B37 39 B37 H24 H24 H 0 1 N N N 6.362 27.042 21.874 -2.734 1.227 -0.755 H24 B37 40 B37 H24A H24A H 0 0 N N N 7.381 28.372 22.615 -1.413 1.970 0.181 H24A B37 41 B37 H28 H28 H 0 1 N N N 6.458 30.826 22.512 -0.009 0.589 1.682 H28 B37 42 B37 H28A H28A H 0 0 N N N 5.030 31.146 21.465 -0.307 -1.159 1.840 H28A B37 43 B37 H1 H1 H 0 1 N N N 2.144 32.956 15.820 -8.825 -2.808 -0.199 H1 B37 44 B37 H2 H2 H 0 1 N N N 2.566 31.080 17.447 -6.559 -3.035 0.734 H2 B37 45 B37 H9 H9 H 0 1 N N N 4.161 29.765 18.920 -4.421 -1.914 1.381 H9 B37 46 B37 H11 H11 H 0 1 N N N 8.356 30.996 19.025 -4.030 2.290 0.856 H11 B37 47 B37 H12 H12 H 0 1 N N N 7.919 32.798 17.380 -6.285 2.449 -0.045 H12 B37 48 B37 H16 H16 H 0 1 N N N 3.992 35.692 15.372 -10.760 -0.384 -0.237 H16 B37 49 B37 H16A H16A H 0 0 N N N 4.883 34.767 14.116 -10.081 0.271 -1.747 H16A B37 50 B37 H16B H16B H 0 0 N N N 3.101 34.593 14.265 -10.311 -1.485 -1.563 H16B B37 51 B37 H25 H25 H 0 1 N N N 4.682 27.302 23.528 -1.122 -0.010 -2.126 H25 B37 52 B37 H25A H25A H 0 0 N N N 6.267 27.385 24.430 -0.690 1.719 -2.145 H25A B37 53 B37 H27 H27 H 0 1 N N N 4.385 31.160 23.879 1.689 -0.621 0.399 H27 B37 54 B37 H27A H27A H 0 0 N N N 3.597 29.800 23.015 0.428 -1.535 -0.468 H27A B37 55 B37 H44 H44 H 0 1 N N N 2.999 30.311 26.589 2.921 -1.204 -1.122 H44 B37 56 B37 H46 H46 H 0 1 N N N 7.820 31.061 25.559 2.335 3.522 -0.616 H46 B37 57 B37 H47 H47 H 0 1 N N N 9.331 33.045 25.769 3.703 5.271 0.391 H47 B37 58 B37 H48 H48 H 0 1 N N N 8.455 35.224 26.660 5.874 4.736 1.413 H48 B37 59 B37 H49 H49 H 0 1 N N N 6.059 35.426 27.369 6.708 2.450 1.448 H49 B37 60 B37 H55 H55 H 0 1 N N N 1.761 34.774 27.196 3.593 -2.852 -1.088 H55 B37 61 B37 H56 H56 H 0 1 N N N -0.591 35.114 27.982 4.504 -5.137 -1.020 H56 B37 62 B37 H57 H57 H 0 1 N N N -1.928 33.172 28.887 6.684 -5.565 0.036 H57 B37 63 B37 H58 H58 H 0 1 N N N -0.857 30.891 29.001 7.965 -3.714 1.029 H58 B37 64 B37 H59 H59 H 0 1 N N N 1.492 30.572 28.229 7.075 -1.422 0.961 H59 B37 65 # # 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 B37 N5 C4 DOUB Y N 1 B37 C4 C3 SING Y N 2 B37 C4 C12 SING Y N 3 B37 C16 C6 SING N N 4 B37 C6 C1 DOUB Y N 5 B37 C6 N5 SING Y N 6 B37 C9 C10 DOUB Y N 7 B37 C11 C10 SING Y N 8 B37 C10 C20 SING N N 9 B37 C20 C21 SING N N 10 B37 C20 H20 SING N N 11 B37 C20 H20A SING N N 12 B37 C21 C28 SING N N 13 B37 C21 C24 SING N N 14 B37 C21 H21 SING N N 15 B37 C24 C25 SING N N 16 B37 C24 H24 SING N N 17 B37 C24 H24A SING N N 18 B37 C28 C27 SING N N 19 B37 C28 H28 SING N N 20 B37 C28 H28A SING N N 21 B37 C1 C2 SING Y N 22 B37 C1 H1 SING N N 23 B37 C2 C3 DOUB Y N 24 B37 C2 H2 SING N N 25 B37 C3 C9 SING Y N 26 B37 C9 H9 SING N N 27 B37 C12 C11 DOUB Y N 28 B37 C11 H11 SING N N 29 B37 C12 H12 SING N N 30 B37 C16 H16 SING N N 31 B37 C16 H16A SING N N 32 B37 C16 H16B SING N N 33 B37 C25 N26 SING N N 34 B37 C25 H25 SING N N 35 B37 C25 H25A SING N N 36 B37 C27 N26 SING N N 37 B37 N26 C38 SING N N 38 B37 C27 H27 SING N N 39 B37 C27 H27A SING N N 40 B37 C38 C39 SING N N 41 B37 C38 O65 DOUB N N 42 B37 C39 C40 DOUB Y N 43 B37 C39 C44 SING Y N 44 B37 C46 C40 SING Y N 45 B37 C40 C41 SING Y N 46 B37 C41 C49 SING Y N 47 B37 C41 N42 DOUB Y N 48 B37 C43 N42 SING Y N 49 B37 C44 C43 DOUB Y N 50 B37 C43 C54 SING Y N 51 B37 C44 H44 SING N N 52 B37 C46 C47 DOUB Y N 53 B37 C46 H46 SING N N 54 B37 C47 C48 SING Y N 55 B37 C47 H47 SING N N 56 B37 C48 C49 DOUB Y N 57 B37 C48 H48 SING N N 58 B37 C49 H49 SING N N 59 B37 C55 C54 DOUB Y N 60 B37 C54 C59 SING Y N 61 B37 C55 C56 SING Y N 62 B37 C55 H55 SING N N 63 B37 C56 C57 DOUB Y N 64 B37 C56 H56 SING N N 65 B37 C57 C58 SING Y N 66 B37 C57 H57 SING N N 67 B37 C59 C58 DOUB Y N 68 B37 C58 H58 SING N N 69 B37 C59 H59 SING N N 70 # # 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 B37 SMILES ACDLabs 10.04 "O=C(c2c3ccccc3nc(c1ccccc1)c2)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6" B37 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1" B37 SMILES CACTVS 3.341 "Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1" B37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4cc(nc5c4cccc5)c6ccccc6" B37 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4cc(nc5c4cccc5)c6ccccc6" B37 InChI InChI 1.03 "InChI=1S/C32H29N3O/c1-22-11-13-26-20-24(12-14-29(26)33-22)19-23-15-17-35(18-16-23)32(36)28-21-31(25-7-3-2-4-8-25)34-30-10-6-5-9-27(28)30/h2-14,20-21,23H,15-19H2,1H3" B37 InChIKey InChI 1.03 OZINPIJMBCNUEN-UHFFFAOYSA-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 B37 "SYSTEMATIC NAME" ACDLabs 10.04 "4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline" B37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]-(2-phenylquinolin-4-yl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B37 "Create component" 2009-04-17 RCSB B37 "Modify aromatic_flag" 2011-06-04 RCSB B37 "Modify descriptor" 2011-06-04 RCSB B37 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B37 _pdbx_chem_comp_synonyms.name "[4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-phenyl-quinolin-4-yl)-methanon" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##