data_B36 # _chem_comp.id B36 _chem_comp.name "6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H28 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperidin-1-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 444.567 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B36 _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 3H0J _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 B36 CBE CBE C 0 1 Y N N 42.419 -46.100 15.047 -4.042 1.107 0.266 CBE B36 1 B36 CAK CAK C 0 1 Y N N 42.623 -44.672 14.866 -3.309 2.249 0.631 CAK B36 2 B36 CAE CAE C 0 1 Y N N 41.572 -43.841 14.274 -3.780 3.483 0.306 CAE B36 3 B36 CAC CAC C 0 1 Y N N 40.318 -44.418 13.851 -4.979 3.649 -0.383 CAC B36 4 B36 CAI CAI C 0 1 Y N N 40.077 -45.829 14.021 -5.736 2.587 -0.765 CAI B36 5 B36 CBB CBB C 0 1 Y N N 41.101 -46.681 14.616 -5.306 1.279 -0.454 CBB B36 6 B36 CAP CAP C 0 1 Y N N 40.814 -48.103 14.773 -6.060 0.167 -0.831 CAP B36 7 B36 CBC CBC C 0 1 Y N N 41.819 -48.980 15.350 -5.615 -1.117 -0.512 CBC B36 8 B36 CAJ CAJ C 0 1 Y N N 41.520 -50.395 15.503 -6.360 -2.257 -0.882 CAJ B36 9 B36 CAD CAD C 0 1 Y N N 42.501 -51.313 16.073 -5.900 -3.493 -0.557 CAD B36 10 B36 CAF CAF C 0 1 Y N N 43.801 -50.835 16.497 -4.705 -3.669 0.137 CAF B36 11 B36 CAL CAL C 0 1 Y N N 44.131 -49.410 16.356 -3.941 -2.611 0.522 CAL B36 12 B36 CBF CBF C 0 1 Y N N 43.148 -48.443 15.778 -4.359 -1.304 0.216 CBF B36 13 B36 CAZ CAZ C 0 1 Y N N 43.456 -46.979 15.624 -3.583 -0.187 0.586 CAZ B36 14 B36 CAW CAW C 0 1 N N N 44.833 -46.449 16.071 -2.319 -0.368 1.312 CAW B36 15 B36 OAB OAB O 0 1 N N N 45.795 -46.411 15.246 -2.316 -0.400 2.529 OAB B36 16 B36 NBH NBH N 0 1 N N N 45.026 -46.044 17.434 -1.163 -0.497 0.632 NBH B36 17 B36 CAT CAT C 0 1 N N N 43.925 -45.987 18.445 -1.150 -0.453 -0.837 CAT B36 18 B36 CAR CAR C 0 1 N N N 44.313 -46.870 19.636 -0.142 0.608 -1.290 CAR B36 19 B36 CAS CAS C 0 1 N N N 46.390 -45.575 17.907 0.109 -0.678 1.344 CAS B36 20 B36 CAQ CAQ C 0 1 N N N 46.800 -46.329 19.219 1.100 0.386 0.862 CAQ B36 21 B36 CBG CBG C 0 1 N N N 45.636 -46.352 20.287 1.220 0.314 -0.658 CBG B36 22 B36 CAU CAU C 0 1 N N N 46.121 -47.164 21.586 2.238 1.351 -1.135 CAU B36 23 B36 CAY CAY C 0 1 Y N N 45.065 -47.398 22.693 3.605 0.992 -0.612 CAY B36 24 B36 CAO CAO C 0 1 Y N N 44.050 -46.436 23.036 4.417 0.186 -1.351 CAO B36 25 B36 CBA CBA C 0 1 Y N N 43.031 -46.766 24.018 5.691 -0.150 -0.864 CBA B36 26 B36 CAM CAM C 0 1 Y N N 41.984 -45.790 24.278 6.560 -0.979 -1.597 CAM B36 27 B36 CAG CAG C 0 1 Y N N 40.922 -46.115 25.200 7.784 -1.263 -1.062 CAG B36 28 B36 CAX CAX C 0 1 Y N N 40.934 -47.417 25.870 8.141 -0.734 0.176 CAX B36 29 B36 CAA CAA C 0 1 N N N 39.787 -47.745 26.821 9.496 -1.058 0.750 CAA B36 30 B36 NAV NAV N 0 1 Y N N 41.980 -48.389 25.637 7.328 0.039 0.856 NAV B36 31 B36 CBD CBD C 0 1 Y N N 43.031 -48.107 24.715 6.117 0.355 0.390 CBD B36 32 B36 CAN CAN C 0 1 Y N N 44.072 -49.042 24.379 5.249 1.184 1.123 CAN B36 33 B36 CAH CAH C 0 1 Y N N 45.064 -48.691 23.371 4.024 1.493 0.619 CAH B36 34 B36 HAK HAK H 0 1 N N N 43.556 -44.221 15.170 -2.376 2.147 1.166 HAK B36 35 B36 HAE HAE H 0 1 N N N 41.738 -42.781 14.152 -3.210 4.355 0.591 HAE B36 36 B36 HAC HAC H 0 1 N N N 39.559 -43.791 13.406 -5.316 4.648 -0.620 HAC B36 37 B36 HAI HAI H 0 1 N N N 39.136 -46.256 13.707 -6.662 2.743 -1.298 HAI B36 38 B36 HAP HAP H 0 1 N N N 39.860 -48.502 14.462 -6.987 0.300 -1.368 HAP B36 39 B36 HAJ HAJ H 0 1 N N N 40.558 -50.772 15.190 -7.291 -2.147 -1.420 HAJ B36 40 B36 HAD HAD H 0 1 N N N 42.255 -52.359 16.180 -6.476 -4.361 -0.843 HAD B36 41 B36 HAF HAF H 0 1 N N N 44.523 -51.521 16.914 -4.377 -4.670 0.375 HAF B36 42 B36 HAL HAL H 0 1 N N N 45.100 -49.055 16.675 -3.018 -2.775 1.059 HAL B36 43 B36 HAT HAT H 0 1 N N N 43.781 -44.950 18.781 -0.857 -1.427 -1.229 HAT B36 44 B36 HATA HATA H 0 0 N N N 42.986 -46.347 18.000 -2.143 -0.193 -1.204 HATA B36 45 B36 HAR HAR H 0 1 N N N 43.507 -46.843 20.384 -0.052 0.584 -2.376 HAR B36 46 B36 HARA HARA H 0 0 N N N 44.467 -47.900 19.283 -0.484 1.593 -0.974 HARA B36 47 B36 HAS HAS H 0 1 N N N 47.135 -45.781 17.124 -0.054 -0.567 2.416 HAS B36 48 B36 HASA HASA H 0 0 N N N 46.346 -44.495 18.113 0.507 -1.671 1.134 HASA B36 49 B36 HAQ HAQ H 0 1 N N N 47.057 -47.367 18.960 0.744 1.374 1.153 HAQ B36 50 B36 HAQA HAQA H 0 0 N N N 47.654 -45.796 19.662 2.076 0.204 1.311 HAQA B36 51 B36 HBG HBG H 0 1 N N N 45.399 -45.337 20.638 1.551 -0.682 -0.954 HBG B36 52 B36 HAU HAU H 0 1 N N N 46.456 -48.154 21.243 2.259 1.365 -2.225 HAU B36 53 B36 HAUA HAUA H 0 0 N N N 46.899 -46.539 22.049 1.955 2.336 -0.764 HAUA B36 54 B36 HAO HAO H 0 1 N N N 44.046 -45.466 22.562 4.082 -0.194 -2.305 HAO B36 55 B36 HAM HAM H 0 1 N N N 42.001 -44.829 23.785 6.267 -1.381 -2.556 HAM B36 56 B36 HAG HAG H 0 1 N N N 40.129 -45.407 25.393 8.475 -1.896 -1.598 HAG B36 57 B36 HAA HAA H 0 1 N N N 40.173 -47.824 27.848 10.218 -0.311 0.422 HAA B36 58 B36 HAAA HAAA H 0 0 N N N 39.032 -46.947 26.773 9.440 -1.056 1.839 HAAA B36 59 B36 HAAB HAAB H 0 0 N N N 39.329 -48.701 26.527 9.810 -2.043 0.404 HAAB B36 60 B36 HAN HAN H 0 1 N N N 44.118 -50.001 24.873 5.557 1.577 2.081 HAN B36 61 B36 HAH HAH H 0 1 N N N 45.826 -49.413 23.116 3.363 2.134 1.184 HAH B36 62 # # 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 B36 CBB CBE DOUB Y N 1 B36 CAK CBE SING Y N 2 B36 CBE CAZ SING Y N 3 B36 CAE CAK DOUB Y N 4 B36 CAK HAK SING N N 5 B36 CAC CAE SING Y N 6 B36 CAE HAE SING N N 7 B36 CAC CAI DOUB Y N 8 B36 CAC HAC SING N N 9 B36 CAI CBB SING Y N 10 B36 CAI HAI SING N N 11 B36 CBB CAP SING Y N 12 B36 CAP CBC DOUB Y N 13 B36 CAP HAP SING N N 14 B36 CBC CAJ SING Y N 15 B36 CBC CBF SING Y N 16 B36 CAJ CAD DOUB Y N 17 B36 CAJ HAJ SING N N 18 B36 CAD CAF SING Y N 19 B36 CAD HAD SING N N 20 B36 CAL CAF DOUB Y N 21 B36 CAF HAF SING N N 22 B36 CBF CAL SING Y N 23 B36 CAL HAL SING N N 24 B36 CAZ CBF DOUB Y N 25 B36 CAZ CAW SING N N 26 B36 OAB CAW DOUB N N 27 B36 CAW NBH SING N N 28 B36 NBH CAS SING N N 29 B36 NBH CAT SING N N 30 B36 CAT CAR SING N N 31 B36 CAT HAT SING N N 32 B36 CAT HATA SING N N 33 B36 CAR CBG SING N N 34 B36 CAR HAR SING N N 35 B36 CAR HARA SING N N 36 B36 CAS CAQ SING N N 37 B36 CAS HAS SING N N 38 B36 CAS HASA SING N N 39 B36 CAQ CBG SING N N 40 B36 CAQ HAQ SING N N 41 B36 CAQ HAQA SING N N 42 B36 CBG CAU SING N N 43 B36 CBG HBG SING N N 44 B36 CAU CAY SING N N 45 B36 CAU HAU SING N N 46 B36 CAU HAUA SING N N 47 B36 CAY CAO DOUB Y N 48 B36 CAY CAH SING Y N 49 B36 CAO CBA SING Y N 50 B36 CAO HAO SING N N 51 B36 CBA CAM DOUB Y N 52 B36 CBA CBD SING Y N 53 B36 CAM CAG SING Y N 54 B36 CAM HAM SING N N 55 B36 CAG CAX DOUB Y N 56 B36 CAG HAG SING N N 57 B36 NAV CAX SING Y N 58 B36 CAX CAA SING N N 59 B36 CAA HAA SING N N 60 B36 CAA HAAA SING N N 61 B36 CAA HAAB SING N N 62 B36 CBD NAV DOUB Y N 63 B36 CAN CBD SING Y N 64 B36 CAH CAN DOUB Y N 65 B36 CAN HAN SING N N 66 B36 CAH HAH SING N N 67 # # 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 B36 SMILES ACDLabs 10.04 "O=C(c3c1ccccc1cc2ccccc23)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6" B36 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc2cc(CC3CCN(CC3)C(=O)c4c5ccccc5cc6ccccc46)ccc2n1" B36 SMILES CACTVS 3.341 "Cc1ccc2cc(CC3CCN(CC3)C(=O)c4c5ccccc5cc6ccccc46)ccc2n1" B36 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4c5ccccc5cc6c4cccc6" B36 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4c5ccccc5cc6c4cccc6" B36 InChI InChI 1.03 "InChI=1S/C31H28N2O/c1-21-10-12-26-19-23(11-13-29(26)32-21)18-22-14-16-33(17-15-22)31(34)30-27-8-4-2-6-24(27)20-25-7-3-5-9-28(25)30/h2-13,19-20,22H,14-18H2,1H3" B36 InChIKey InChI 1.03 FVPWEZQBGAOBRM-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 B36 "SYSTEMATIC NAME" ACDLabs 10.04 "6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline" B36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-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 B36 "Create component" 2009-04-17 RCSB B36 "Modify aromatic_flag" 2011-06-04 RCSB B36 "Modify descriptor" 2011-06-04 RCSB B36 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B36 _pdbx_chem_comp_synonyms.name "Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-methanon" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##