data_L51 # _chem_comp.id L51 _chem_comp.name "1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H31 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 505.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L51 _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 3HV4 _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 L51 CBJ CBJ C 0 1 Y N N 12.516 1.560 3.557 -5.090 -0.195 0.625 CBJ L51 1 L51 CAT CAT C 0 1 Y N N 12.268 2.455 2.486 -6.040 -0.442 -0.374 CAT L51 2 L51 CBB CBB C 0 1 Y N N 12.063 3.836 2.744 -6.977 -1.437 -0.190 CBB L51 3 L51 NAE NAE N 0 1 N N N 11.803 4.716 1.756 -7.927 -1.688 -1.183 NAE L51 4 L51 CAN CAN C 0 1 Y N N 12.108 4.306 4.065 -6.983 -2.197 0.984 CAN L51 5 L51 CAQ CAQ C 0 1 Y N N 12.358 3.423 5.123 -6.070 -1.974 1.967 CAQ L51 6 L51 CBI CBI C 0 1 Y N N 12.549 2.052 4.882 -5.101 -0.967 1.811 CBI L51 7 L51 NAU NAU N 0 1 Y N N 12.792 1.216 5.920 -4.194 -0.734 2.768 NAU L51 8 L51 CAH CAH C 0 1 Y N N 13.005 -0.085 5.734 -3.282 0.201 2.641 CAH L51 9 L51 CAM CAM C 0 1 Y N N 12.974 -0.641 4.466 -3.206 1.001 1.508 CAM L51 10 L51 CBF CBF C 0 1 Y N N 12.734 0.182 3.361 -4.108 0.813 0.473 CBF L51 11 L51 NAY NAY N 0 1 N N N 12.710 -0.334 2.130 -4.056 1.595 -0.673 NAY L51 12 L51 CBD CBD C 0 1 Y N N 12.426 -1.633 1.868 -2.994 2.482 -0.866 CBD L51 13 L51 CAR CAR C 0 1 Y N N 13.361 -2.443 1.157 -1.704 2.108 -0.516 CAR L51 14 L51 CAJ CAJ C 0 1 Y N N 11.203 -2.164 2.300 -3.227 3.738 -1.415 CAJ L51 15 L51 CAG CAG C 0 1 Y N N 10.927 -3.488 2.013 -2.177 4.614 -1.607 CAG L51 16 L51 CAI CAI C 0 1 Y N N 11.830 -4.266 1.303 -0.892 4.246 -1.255 CAI L51 17 L51 CBC CBC C 0 1 Y N N 13.051 -3.773 0.869 -0.652 2.991 -0.710 CBC L51 18 L51 NAW NAW N 0 1 N N N 13.839 -4.625 0.194 0.650 2.618 -0.358 NAW L51 19 L51 CAZ CAZ C 0 1 N N N 15.111 -4.933 0.393 1.043 1.336 -0.494 CAZ L51 20 L51 OAF OAF O 0 1 N N N 15.798 -4.419 1.278 0.252 0.494 -0.870 OAF L51 21 L51 NAX NAX N 0 1 N N N 15.599 -5.802 -0.497 2.315 0.988 -0.213 NAX L51 22 L51 CBH CBH C 0 1 Y N N 16.852 -6.375 -0.496 2.722 -0.338 -0.353 CBH L51 23 L51 CAS CAS C 0 1 Y N N 17.588 -6.591 0.594 1.947 -1.379 -0.763 CAS L51 24 L51 CBG CBG C 0 1 Y N N 18.666 -7.244 0.156 2.741 -2.530 -0.765 CBG L51 25 L51 CBL CBL C 0 1 N N N 19.848 -7.720 1.035 2.286 -3.913 -1.153 CBL L51 26 L51 CAC CAC C 0 1 N N N 20.405 -6.560 1.864 2.150 -3.997 -2.674 CAC L51 27 L51 CAD CAD C 0 1 N N N 19.372 -8.813 1.986 3.313 -4.941 -0.675 CAD L51 28 L51 CAB CAB C 0 1 N N N 20.903 -8.313 0.132 0.932 -4.205 -0.503 CAB L51 29 L51 NAV NAV N 0 1 Y N N 18.575 -7.467 -1.147 3.946 -2.203 -0.374 NAV L51 30 L51 NBK NBK N 0 1 Y N N 17.506 -6.965 -1.526 3.969 -0.827 -0.112 NBK L51 31 L51 CBE CBE C 0 1 Y N N 17.069 -7.060 -2.796 5.076 -0.088 0.324 CBE L51 32 L51 CAO CAO C 0 1 Y N N 17.217 -8.304 -3.426 5.999 -0.661 1.189 CAO L51 33 L51 CAK CAK C 0 1 Y N N 16.791 -8.514 -4.748 7.090 0.071 1.616 CAK L51 34 L51 CBA CBA C 0 1 Y N N 16.183 -7.450 -5.400 7.264 1.373 1.184 CBA L51 35 L51 CAA CAA C 0 1 N N N 15.709 -7.636 -6.829 8.455 2.168 1.652 CAA L51 36 L51 CAL CAL C 0 1 Y N N 16.009 -6.212 -4.769 6.346 1.946 0.323 CAL L51 37 L51 CAP CAP C 0 1 Y N N 16.459 -6.007 -3.473 5.256 1.218 -0.112 CAP L51 38 L51 HAT HAT H 0 1 N N N 12.235 2.086 1.472 -6.039 0.143 -1.283 HAT L51 39 L51 HNAE HNAE H 0 0 N N N 11.739 5.638 2.138 -7.926 -1.163 -1.999 HNAE L51 40 L51 HNAA HNAA H 0 0 N N N 12.540 4.686 1.081 -8.588 -2.386 -1.057 HNAA L51 41 L51 HAN HAN H 0 1 N N N 11.949 5.355 4.267 -7.724 -2.972 1.112 HAN L51 42 L51 HAQ HAQ H 0 1 N N N 12.404 3.800 6.134 -6.089 -2.569 2.868 HAQ L51 43 L51 HAH HAH H 0 1 N N N 13.205 -0.717 6.586 -2.571 0.354 3.439 HAH L51 44 L51 HAM HAM H 0 1 N N N 13.134 -1.701 4.332 -2.444 1.763 1.432 HAM L51 45 L51 HNAY HNAY H 0 0 N N N 12.913 0.271 1.360 -4.758 1.526 -1.339 HNAY L51 46 L51 HAR HAR H 0 1 N N N 14.307 -2.028 0.842 -1.520 1.131 -0.093 HAR L51 47 L51 HAJ HAJ H 0 1 N N N 10.495 -1.555 2.843 -4.230 4.028 -1.691 HAJ L51 48 L51 HAG HAG H 0 1 N N N 9.996 -3.922 2.346 -2.360 5.589 -2.034 HAG L51 49 L51 HAI HAI H 0 1 N N N 11.573 -5.291 1.081 -0.073 4.934 -1.407 HAI L51 50 L51 HNAW HNAW H 0 0 N N N 13.401 -5.096 -0.571 1.269 3.282 -0.016 HNAW L51 51 L51 HNAX HNAX H 0 0 N N N 14.989 -6.065 -1.244 2.947 1.661 0.087 HNAX L51 52 L51 HAS HAS H 0 1 N N N 17.361 -6.301 1.609 0.904 -1.326 -1.037 HAS L51 53 L51 HAC HAC H 0 1 N N N 20.539 -6.885 2.906 3.115 -3.789 -3.137 HAC L51 54 L51 HACA HACA H 0 0 N N N 21.375 -6.247 1.451 1.821 -4.998 -2.955 HACA L51 55 L51 HACB HACB H 0 0 N N N 19.702 -5.715 1.831 1.418 -3.265 -3.015 HACB L51 56 L51 HAD HAD H 0 1 N N N 19.257 -9.757 1.433 3.410 -4.881 0.410 HAD L51 57 L51 HADA HADA H 0 0 N N N 20.111 -8.947 2.790 2.984 -5.942 -0.955 HADA L51 58 L51 HADB HADB H 0 0 N N N 18.404 -8.524 2.422 4.278 -4.733 -1.137 HADB L51 59 L51 HAB HAB H 0 1 N N N 20.485 -8.457 -0.875 0.200 -3.473 -0.844 HAB L51 60 L51 HABA HABA H 0 0 N N N 21.764 -7.631 0.077 0.602 -5.206 -0.784 HABA L51 61 L51 HABB HABB H 0 0 N N N 21.228 -9.283 0.536 1.028 -4.145 0.581 HABB L51 62 L51 HAO HAO H 0 1 N N N 17.669 -9.120 -2.882 5.865 -1.678 1.527 HAO L51 63 L51 HAK HAK H 0 1 N N N 16.931 -9.466 -5.238 7.808 -0.375 2.289 HAK L51 64 L51 HAA HAA H 0 1 N N N 14.610 -7.681 -6.848 9.285 2.020 0.961 HAA L51 65 L51 HAAA HAAA H 0 0 N N N 16.052 -6.790 -7.442 8.195 3.226 1.687 HAAA L51 66 L51 HAAB HAAB H 0 0 N N N 16.121 -8.572 -7.233 8.748 1.832 2.647 HAAB L51 67 L51 HAL HAL H 0 1 N N N 15.519 -5.408 -5.297 6.484 2.964 -0.012 HAL L51 68 L51 HAP HAP H 0 1 N N N 16.338 -5.045 -2.996 4.540 1.667 -0.784 HAP L51 69 # 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 L51 CAT CBJ DOUB Y N 1 L51 CBF CBJ SING Y N 2 L51 CBJ CBI SING Y N 3 L51 CAT CBB SING Y N 4 L51 CAT HAT SING N N 5 L51 NAE CBB SING N N 6 L51 CBB CAN DOUB Y N 7 L51 NAE HNAE SING N N 8 L51 NAE HNAA SING N N 9 L51 CAN CAQ SING Y N 10 L51 CAN HAN SING N N 11 L51 CBI CAQ DOUB Y N 12 L51 CAQ HAQ SING N N 13 L51 CBI NAU SING Y N 14 L51 CAH NAU DOUB Y N 15 L51 CAM CAH SING Y N 16 L51 CAH HAH SING N N 17 L51 CBF CAM DOUB Y N 18 L51 CAM HAM SING N N 19 L51 NAY CBF SING N N 20 L51 CBD NAY SING N N 21 L51 NAY HNAY SING N N 22 L51 CAR CBD DOUB Y N 23 L51 CBD CAJ SING Y N 24 L51 CBC CAR SING Y N 25 L51 CAR HAR SING N N 26 L51 CAG CAJ DOUB Y N 27 L51 CAJ HAJ SING N N 28 L51 CAI CAG SING Y N 29 L51 CAG HAG SING N N 30 L51 CBC CAI DOUB Y N 31 L51 CAI HAI SING N N 32 L51 NAW CBC SING N N 33 L51 NAW CAZ SING N N 34 L51 NAW HNAW SING N N 35 L51 NAX CAZ SING N N 36 L51 CAZ OAF DOUB N N 37 L51 NAX CBH SING N N 38 L51 NAX HNAX SING N N 39 L51 NBK CBH SING Y N 40 L51 CBH CAS DOUB Y N 41 L51 CBG CAS SING Y N 42 L51 CAS HAS SING N N 43 L51 NAV CBG DOUB Y N 44 L51 CBG CBL SING N N 45 L51 CAB CBL SING N N 46 L51 CBL CAC SING N N 47 L51 CBL CAD SING N N 48 L51 CAC HAC SING N N 49 L51 CAC HACA SING N N 50 L51 CAC HACB SING N N 51 L51 CAD HAD SING N N 52 L51 CAD HADA SING N N 53 L51 CAD HADB SING N N 54 L51 CAB HAB SING N N 55 L51 CAB HABA SING N N 56 L51 CAB HABB SING N N 57 L51 NBK NAV SING Y N 58 L51 CBE NBK SING Y N 59 L51 CAP CBE DOUB Y N 60 L51 CAO CBE SING Y N 61 L51 CAK CAO DOUB Y N 62 L51 CAO HAO SING N N 63 L51 CBA CAK SING Y N 64 L51 CAK HAK SING N N 65 L51 CAA CBA SING N N 66 L51 CBA CAL DOUB Y N 67 L51 CAA HAA SING N N 68 L51 CAA HAAA SING N N 69 L51 CAA HAAB SING N N 70 L51 CAL CAP SING Y N 71 L51 CAL HAL SING N N 72 L51 CAP HAP SING N N 73 # 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 L51 SMILES ACDLabs 10.04 "O=C(Nc3cccc(Nc1c2cc(N)ccc2ncc1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C" L51 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(N)cc45)c3)C(C)(C)C" L51 SMILES CACTVS 3.341 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(N)cc45)c3)C(C)(C)C" L51 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)N" L51 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)N" L51 InChI InChI 1.03 "InChI=1S/C30H31N7O/c1-19-8-11-23(12-9-19)37-28(18-27(36-37)30(2,3)4)35-29(38)34-22-7-5-6-21(17-22)33-26-14-15-32-25-13-10-20(31)16-24(25)26/h5-18H,31H2,1-4H3,(H,32,33)(H2,34,35,38)" L51 InChIKey InChI 1.03 VOLXCNVOKHMTKN-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 L51 "SYSTEMATIC NAME" ACDLabs 10.04 "1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea" L51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[3-[(6-aminoquinolin-4-yl)amino]phenyl]-3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L51 "Create component" 2009-06-16 RCSB L51 "Modify aromatic_flag" 2011-06-04 RCSB L51 "Modify descriptor" 2011-06-04 RCSB #