data_0P8 # _chem_comp.id 0P8 _chem_comp.name "2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 Br2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-05 _chem_comp.pdbx_modified_date 2012-09-07 _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 495.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0P8 _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 4EGA _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 0P8 CAA CAA C 0 1 N N N -43.577 13.624 6.789 -2.790 -2.696 1.947 CAA 0P8 1 0P8 OAS OAS O 0 1 N N N -42.812 14.698 7.270 -2.661 -2.081 0.664 OAS 0P8 2 0P8 CAX CAX C 0 1 Y N N -41.441 14.550 7.201 -3.356 -0.931 0.458 CAX 0P8 3 0P8 CAU CAU C 0 1 Y N N -40.718 15.719 7.109 -4.650 -0.981 -0.041 CAU 0P8 4 0P8 BR1 BR1 BR 0 0 N N N -41.659 17.351 7.048 -5.446 -2.648 -0.443 BR1 0P8 5 0P8 CAI CAI C 0 1 Y N N -39.344 15.737 7.040 -5.357 0.190 -0.244 CAI 0P8 6 0P8 CAT CAT C 0 1 Y N N -38.630 14.567 7.069 -4.775 1.410 0.050 CAT 0P8 7 0P8 BR2 BR2 BR 0 0 N N N -36.722 14.694 6.965 -5.744 3.010 -0.228 BR2 0P8 8 0P8 CAJ CAJ C 0 1 Y N N -39.341 13.371 7.169 -3.485 1.461 0.548 CAJ 0P8 9 0P8 CAW CAW C 0 1 Y N N -40.742 13.338 7.221 -2.775 0.294 0.752 CAW 0P8 10 0P8 CAO CAO C 0 1 N N N -41.405 11.957 7.347 -1.372 0.351 1.300 CAO 0P8 11 0P8 NAP NAP N 0 1 N N N -41.545 11.751 8.782 -0.410 0.200 0.200 NAP 0P8 12 0P8 CAM CAM C 0 1 N N N -42.821 11.097 9.094 0.971 0.251 0.698 CAM 0P8 13 0P8 CAL CAL C 0 1 N N N -42.921 11.007 10.620 1.941 0.091 -0.473 CAL 0P8 14 0P8 CAN CAN C 0 1 N N N -43.769 12.130 11.209 3.380 0.144 0.045 CAN 0P8 15 0P8 NAQ NAQ N 0 1 N N N -43.012 12.835 12.260 4.309 -0.009 -1.077 NAQ 0P8 16 0P8 CAV CAV C 0 1 N N N -43.557 13.717 13.087 5.664 0.006 -0.853 CAV 0P8 17 0P8 CAK CAK C 0 1 N N N -44.922 13.708 13.369 6.518 -0.139 -1.921 CAK 0P8 18 0P8 CAY CAY C 0 1 N N N -45.472 14.650 14.241 7.907 -0.126 -1.716 CAY 0P8 19 0P8 OAB OAB O 0 1 N N N -46.686 14.621 14.474 8.682 -0.254 -2.651 OAB 0P8 20 0P8 CBA CBA C 0 1 Y N N -44.627 15.603 14.835 8.403 0.046 -0.337 CBA 0P8 21 0P8 CAH CAH C 0 1 Y N N -45.125 16.562 15.712 9.769 0.069 -0.059 CAH 0P8 22 0P8 CAF CAF C 0 1 Y N N -44.270 17.505 16.282 10.197 0.233 1.240 CAF 0P8 23 0P8 CAE CAE C 0 1 Y N N -42.909 17.504 15.994 9.276 0.374 2.269 CAE 0P8 24 0P8 CAG CAG C 0 1 Y N N -42.404 16.545 15.129 7.923 0.352 2.009 CAG 0P8 25 0P8 CAZ CAZ C 0 1 Y N N -43.255 15.603 14.554 7.471 0.189 0.703 CAZ 0P8 26 0P8 NAR NAR N 0 1 N N N -42.724 14.657 13.679 6.121 0.171 0.418 NAR 0P8 27 0P8 H1 H1 H 0 1 N N N -44.646 13.858 6.896 -2.447 -2.004 2.717 H1 0P8 28 0P8 H2 H2 H 0 1 N N N -43.343 13.454 5.728 -3.835 -2.949 2.126 H2 0P8 29 0P8 H3 H3 H 0 1 N N N -43.340 12.718 7.366 -2.186 -3.602 1.978 H3 0P8 30 0P8 H4 H4 H 0 1 N N N -38.824 16.680 6.962 -6.364 0.152 -0.633 H4 0P8 31 0P8 H5 H5 H 0 1 N N N -38.795 12.440 7.208 -3.033 2.415 0.776 H5 0P8 32 0P8 H6 H6 H 0 1 N N N -42.389 11.951 6.855 -1.214 1.310 1.793 H6 0P8 33 0P8 H7 H7 H 0 1 N N N -40.769 11.178 6.902 -1.231 -0.455 2.020 H7 0P8 34 0P8 H8 H8 H 0 1 N N N -40.794 11.175 9.105 -0.579 -0.652 -0.313 H8 0P8 35 0P8 H10 H10 H 0 1 N N N -43.657 11.691 8.696 1.146 1.209 1.187 H10 0P8 36 0P8 H11 H11 H 0 1 N N N -42.846 10.089 8.654 1.129 -0.556 1.414 H11 0P8 37 0P8 H12 H12 H 0 1 N N N -43.375 10.042 10.889 1.766 -0.868 -0.962 H12 0P8 38 0P8 H13 H13 H 0 1 N N N -41.908 11.067 11.046 1.783 0.898 -1.189 H13 0P8 39 0P8 H14 H14 H 0 1 N N N -44.036 12.841 10.413 3.555 1.102 0.534 H14 0P8 40 0P8 H15 H15 H 0 1 N N N -44.686 11.705 11.643 3.538 -0.663 0.761 H15 0P8 41 0P8 H16 H16 H 0 1 N N N -42.621 12.121 12.841 3.968 -0.122 -1.978 H16 0P8 42 0P8 H17 H17 H 0 1 N N N -45.559 12.967 12.910 6.120 -0.264 -2.918 H17 0P8 43 0P8 H19 H19 H 0 1 N N N -46.178 16.576 15.952 10.488 -0.041 -0.858 H19 0P8 44 0P8 H20 H20 H 0 1 N N N -44.670 18.247 16.957 11.254 0.251 1.459 H20 0P8 45 0P8 H21 H21 H 0 1 N N N -42.255 18.240 16.438 9.624 0.501 3.283 H21 0P8 46 0P8 H22 H22 H 0 1 N N N -41.349 16.528 14.900 7.215 0.463 2.817 H22 0P8 47 0P8 H9 H9 H 0 1 N N N -41.744 14.655 13.478 5.483 0.274 1.141 H9 0P8 48 # 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 0P8 CAA OAS SING N N 1 0P8 BR2 CAT SING N N 2 0P8 CAI CAT DOUB Y N 3 0P8 CAI CAU SING Y N 4 0P8 BR1 CAU SING N N 5 0P8 CAT CAJ SING Y N 6 0P8 CAU CAX DOUB Y N 7 0P8 CAJ CAW DOUB Y N 8 0P8 CAX CAW SING Y N 9 0P8 CAX OAS SING N N 10 0P8 CAW CAO SING N N 11 0P8 CAO NAP SING N N 12 0P8 NAP CAM SING N N 13 0P8 CAM CAL SING N N 14 0P8 CAL CAN SING N N 15 0P8 CAN NAQ SING N N 16 0P8 NAQ CAV SING N N 17 0P8 CAV CAK DOUB N N 18 0P8 CAV NAR SING N N 19 0P8 CAK CAY SING N N 20 0P8 NAR CAZ SING N N 21 0P8 CAY OAB DOUB N N 22 0P8 CAY CBA SING N N 23 0P8 CAZ CBA DOUB Y N 24 0P8 CAZ CAG SING Y N 25 0P8 CBA CAH SING Y N 26 0P8 CAG CAE DOUB Y N 27 0P8 CAH CAF DOUB Y N 28 0P8 CAE CAF SING Y N 29 0P8 CAA H1 SING N N 30 0P8 CAA H2 SING N N 31 0P8 CAA H3 SING N N 32 0P8 CAI H4 SING N N 33 0P8 CAJ H5 SING N N 34 0P8 CAO H6 SING N N 35 0P8 CAO H7 SING N N 36 0P8 NAP H8 SING N N 37 0P8 CAM H10 SING N N 38 0P8 CAM H11 SING N N 39 0P8 CAL H12 SING N N 40 0P8 CAL H13 SING N N 41 0P8 CAN H14 SING N N 42 0P8 CAN H15 SING N N 43 0P8 NAQ H16 SING N N 44 0P8 CAK H17 SING N N 45 0P8 CAH H19 SING N N 46 0P8 CAF H20 SING N N 47 0P8 CAE H21 SING N N 48 0P8 CAG H22 SING N N 49 0P8 NAR H9 SING N N 50 # 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 0P8 SMILES ACDLabs 12.01 "Brc1cc(c(OC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3" 0P8 InChI InChI 1.03 "InChI=1S/C20H21Br2N3O2/c1-27-20-13(9-14(21)10-16(20)22)12-23-7-4-8-24-19-11-18(26)15-5-2-3-6-17(15)25-19/h2-3,5-6,9-11,23H,4,7-8,12H2,1H3,(H2,24,25,26)" 0P8 InChIKey InChI 1.03 YDCWHIAOHSUPCM-UHFFFAOYSA-N 0P8 SMILES_CANONICAL CACTVS 3.370 "COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2" 0P8 SMILES CACTVS 3.370 "COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2" 0P8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2" 0P8 SMILES "OpenEye OEToolkits" 1.7.6 "COc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2" # 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 0P8 "SYSTEMATIC NAME" ACDLabs 12.01 "2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one" 0P8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3-[[3,5-bis(bromanyl)-2-methoxy-phenyl]methylamino]propylamino]-1H-quinolin-4-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 0P8 "Create component" 2012-04-05 RCSB 0P8 "Initial release" 2012-09-07 RCSB #