data_5XM # _chem_comp.id 5XM _chem_comp.name "(3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-22 _chem_comp.pdbx_modified_date 2016-05-27 _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 283.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XM _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 5FH6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5XM CAQ C1 C 0 1 N N N 15.606 30.906 18.284 3.490 0.644 0.885 CAQ 5XM 1 5XM CAR C2 C 0 1 N N N 15.987 31.550 16.961 4.130 -0.642 1.411 CAR 5XM 2 5XM CAS C3 C 0 1 N N N 15.214 32.840 16.780 4.970 -1.280 0.301 CAS 5XM 3 5XM CAT C4 C 0 1 N N N 13.751 32.483 16.799 4.077 -1.550 -0.913 CAT 5XM 4 5XM CAU C5 C 0 1 N N N 13.390 31.819 18.139 3.438 -0.237 -1.372 CAU 5XM 5 5XM NAP N1 N 0 1 N N N 14.167 30.585 18.367 2.645 0.333 -0.275 NAP 5XM 6 5XM CAO C6 C 0 1 N N N 13.826 30.024 19.539 1.906 1.521 -0.722 CAO 5XM 7 5XM CAN C7 C 0 1 N N R 14.166 28.775 19.919 0.745 1.790 0.238 CAN 5XM 8 5XM CAM C8 C 0 1 N N N 15.329 28.061 19.767 -0.042 3.042 -0.205 CAM 5XM 9 5XM CAL C9 C 0 1 N N N 14.684 26.727 19.793 -1.486 2.647 0.166 CAL 5XM 10 5XM NAG N2 N 0 1 N N N 14.117 26.955 21.134 -1.516 1.174 0.128 NAG 5XM 11 5XM CAH C10 C 0 1 N N N 13.813 28.277 21.111 -0.272 0.662 0.172 CAH 5XM 12 5XM NAI N3 N 0 1 N N N 13.119 28.798 22.195 -0.040 -0.631 0.158 NAI 5XM 13 5XM CAJ C11 C 0 1 N N N 12.874 27.990 23.306 -1.023 -1.543 0.095 CAJ 5XM 14 5XM OAK O1 O 0 1 N N N 12.325 28.470 24.291 -0.773 -2.736 0.086 OAK 5XM 15 5XM CAE C12 C 0 1 Y N N 13.223 26.647 23.267 -2.412 -1.056 0.037 CAE 5XM 16 5XM CAD C13 C 0 1 Y N N 13.845 26.132 22.135 -2.617 0.333 0.056 CAD 5XM 17 5XM CAC C14 C 0 1 Y N N 14.197 24.777 22.102 -3.910 0.837 0.003 CAC 5XM 18 5XM CAB C15 C 0 1 Y N N 13.924 23.947 23.193 -4.978 -0.032 -0.067 CAB 5XM 19 5XM CAA C16 C 0 1 Y N N 13.299 24.485 24.313 -4.775 -1.405 -0.085 CAA 5XM 20 5XM CAF C17 C 0 1 Y N N 12.949 25.829 24.355 -3.499 -1.923 -0.034 CAF 5XM 21 5XM H1 H1 H 0 1 N N N 16.182 29.976 18.402 2.880 1.093 1.669 H1 5XM 22 5XM H2 H2 H 0 1 N N N 15.860 31.600 19.099 4.272 1.343 0.588 H2 5XM 23 5XM H3 H3 H 0 1 N N N 15.748 30.862 16.137 4.770 -0.409 2.263 H3 5XM 24 5XM H4 H4 H 0 1 N N N 17.066 31.766 16.957 3.350 -1.337 1.722 H4 5XM 25 5XM H5 H5 H 0 1 N N N 15.477 33.306 15.819 5.775 -0.601 0.018 H5 5XM 26 5XM H6 H6 H 0 1 N N N 15.444 33.536 17.600 5.393 -2.219 0.658 H6 5XM 27 5XM H7 H7 H 0 1 N N N 13.151 33.396 16.672 4.678 -1.964 -1.722 H7 5XM 28 5XM H8 H8 H 0 1 N N N 13.535 31.785 15.977 3.296 -2.259 -0.639 H8 5XM 29 5XM H9 H9 H 0 1 N N N 13.599 32.527 18.955 4.220 0.467 -1.658 H9 5XM 30 5XM H10 H10 H 0 1 N N N 12.319 31.569 18.135 2.790 -0.428 -2.227 H10 5XM 31 5XM H12 H12 H 0 1 N N N 14.234 30.689 20.314 2.575 2.381 -0.734 H12 5XM 32 5XM H13 H13 H 0 1 N N N 12.727 30.053 19.571 1.515 1.350 -1.725 H13 5XM 33 5XM H14 H14 H 0 1 N N N 13.502 28.191 19.264 1.115 1.911 1.257 H14 5XM 34 5XM H15 H15 H 0 1 N N N 16.033 28.211 20.599 0.278 3.922 0.352 H15 5XM 35 5XM H16 H16 H 0 1 N N N 15.837 28.271 18.814 0.055 3.204 -1.279 H16 5XM 36 5XM H17 H17 H 0 1 N N N 13.922 26.592 19.011 -1.729 3.003 1.167 H17 5XM 37 5XM H18 H18 H 0 1 N N N 15.400 25.892 19.755 -2.188 3.057 -0.561 H18 5XM 38 5XM H19 H19 H 0 1 N N N 14.683 24.370 21.227 -4.078 1.904 0.017 H19 5XM 39 5XM H20 H20 H 0 1 N N N 14.195 22.902 23.167 -5.984 0.360 -0.108 H20 5XM 40 5XM H21 H21 H 0 1 N N N 13.083 23.851 25.160 -5.623 -2.071 -0.140 H21 5XM 41 5XM H22 H22 H 0 1 N N N 12.466 26.236 25.231 -3.344 -2.992 -0.048 H22 5XM 42 # 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 5XM CAS CAT SING N N 1 5XM CAS CAR SING N N 2 5XM CAT CAU SING N N 3 5XM CAR CAQ SING N N 4 5XM CAU NAP SING N N 5 5XM CAQ NAP SING N N 6 5XM NAP CAO SING N N 7 5XM CAO CAN SING N N 8 5XM CAM CAL SING N N 9 5XM CAM CAN SING N N 10 5XM CAL NAG SING N N 11 5XM CAN CAH SING N N 12 5XM CAH NAG SING N N 13 5XM CAH NAI DOUB N N 14 5XM NAG CAD SING N N 15 5XM CAC CAD DOUB Y N 16 5XM CAC CAB SING Y N 17 5XM CAD CAE SING Y N 18 5XM NAI CAJ SING N N 19 5XM CAB CAA DOUB Y N 20 5XM CAE CAJ SING N N 21 5XM CAE CAF DOUB Y N 22 5XM CAJ OAK DOUB N N 23 5XM CAA CAF SING Y N 24 5XM CAQ H1 SING N N 25 5XM CAQ H2 SING N N 26 5XM CAR H3 SING N N 27 5XM CAR H4 SING N N 28 5XM CAS H5 SING N N 29 5XM CAS H6 SING N N 30 5XM CAT H7 SING N N 31 5XM CAT H8 SING N N 32 5XM CAU H9 SING N N 33 5XM CAU H10 SING N N 34 5XM CAO H12 SING N N 35 5XM CAO H13 SING N N 36 5XM CAN H14 SING N N 37 5XM CAM H15 SING N N 38 5XM CAM H16 SING N N 39 5XM CAL H17 SING N N 40 5XM CAL H18 SING N N 41 5XM CAC H19 SING N N 42 5XM CAB H20 SING N N 43 5XM CAA H21 SING N N 44 5XM CAF H22 SING N N 45 # 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 5XM InChI InChI 1.03 "InChI=1S/C17H21N3O/c21-17-14-6-2-3-7-15(14)20-11-8-13(16(20)18-17)12-19-9-4-1-5-10-19/h2-3,6-7,13H,1,4-5,8-12H2/t13-/m1/s1" 5XM InChIKey InChI 1.03 CDOMBRFDONICCK-CYBMUJFWSA-N 5XM SMILES_CANONICAL CACTVS 3.385 "O=C1N=C2[C@H](CCN2c3ccccc13)CN4CCCCC4" 5XM SMILES CACTVS 3.385 "O=C1N=C2[CH](CCN2c3ccccc13)CN4CCCCC4" 5XM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=O)N=C3N2CC[C@@H]3CN4CCCCC4" 5XM SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=O)N=C3N2CCC3CN4CCCCC4" # 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 5XM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5XM "Create component" 2015-12-22 EBI 5XM "Initial release" 2016-06-01 RCSB #