data_044 # _chem_comp.id 044 _chem_comp.name "N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H27 F N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-14 _chem_comp.pdbx_modified_date 2012-02-17 _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 542.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 044 _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 3U6I _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 044 CAA CAA C 0 1 Y N N 20.398 -6.290 24.850 -9.387 -0.185 0.044 CAA 044 1 044 CAB CAB C 0 1 Y N N 23.517 -4.821 21.238 -4.641 -0.685 -1.363 CAB 044 2 044 CAC CAC C 0 1 Y N N 24.237 -4.853 22.435 -5.460 -1.115 -2.399 CAC 044 3 044 NAD NAD N 0 1 Y N N 23.650 -5.218 23.571 -6.768 -1.094 -2.301 NAD 044 4 044 CAE CAE C 0 1 Y N N 22.343 -5.557 23.608 -7.382 -0.657 -1.195 CAE 044 5 044 CAF CAF C 0 1 Y N N 21.574 -5.550 22.436 -6.617 -0.201 -0.094 CAF 044 6 044 CAG CAG C 0 1 Y N N 22.162 -5.174 21.233 -5.206 -0.219 -0.189 CAG 044 7 044 CAH CAH C 0 1 Y N N 21.752 -5.930 24.812 -8.783 -0.641 -1.107 CAH 044 8 044 CAI CAI C 0 1 Y N N 19.636 -6.266 23.684 -8.621 0.267 1.122 CAI 044 9 044 CAJ CAJ C 0 1 Y N N 20.222 -5.900 22.475 -7.262 0.262 1.061 CAJ 044 10 044 OAK OAK O 0 1 N N N 21.380 -5.163 20.103 -4.432 0.206 0.839 OAK 044 11 044 CAL CAL C 0 1 Y N N 21.837 -4.511 18.992 -3.084 0.067 0.723 CAL 044 12 044 CAM CAM C 0 1 Y N N 21.822 -3.116 18.865 -2.450 -1.031 1.285 CAM 044 13 044 CAN CAN C 0 1 Y N N 22.305 -5.287 17.944 -2.343 1.021 0.036 CAN 044 14 044 CAO CAO C 0 1 Y N N 22.779 -4.696 16.776 -0.973 0.879 -0.081 CAO 044 15 044 CAP CAP C 0 1 Y N N 22.773 -3.307 16.628 -0.339 -0.218 0.486 CAP 044 16 044 CAQ CAQ C 0 1 Y N N 22.299 -2.525 17.686 -1.081 -1.174 1.168 CAQ 044 17 044 NAR NAR N 0 1 N N N 23.277 -2.807 15.480 1.049 -0.364 0.367 NAR 044 18 044 CAS CAS C 0 1 N N N 24.503 -2.362 12.874 4.052 -0.701 0.310 CAS 044 19 044 CAT CAT C 0 1 N N N 24.047 -1.351 13.705 3.304 0.565 0.366 CAT 044 20 044 CAU CAU C 0 1 N N N 23.326 -1.534 15.059 1.845 0.723 0.393 CAU 044 21 044 OAV OAV O 0 1 N N N 22.904 -0.569 15.697 1.355 1.836 0.440 OAV 044 22 044 NAW NAW N 0 1 N N N 25.057 -0.537 11.920 5.471 1.019 0.350 NAW 044 23 044 CAX CAX C 0 1 N N N 24.449 -0.183 13.067 4.246 1.576 0.387 CAX 044 24 044 NAY NAY N 0 1 N N N 25.085 -1.782 11.819 5.361 -0.374 0.308 NAY 044 25 044 OAZ OAZ O 0 1 N N N 24.357 -3.571 13.065 3.582 -1.823 0.279 OAZ 044 26 044 CBA CBA C 0 1 Y N N 25.680 -2.460 10.834 6.428 -1.277 0.267 CBA 044 27 044 CBB CBB C 0 1 Y N N 27.068 -2.622 10.939 7.473 -1.160 1.173 CBB 044 28 044 CBC CBC C 0 1 Y N N 24.999 -3.003 9.744 6.442 -2.296 -0.677 CBC 044 29 044 CBD CBD C 0 1 Y N N 25.720 -3.695 8.768 7.497 -3.186 -0.714 CBD 044 30 044 CBE CBE C 0 1 Y N N 27.786 -3.313 9.964 8.526 -2.054 1.130 CBE 044 31 044 CBF CBF C 0 1 Y N N 27.102 -3.851 8.874 8.539 -3.064 0.186 CBF 044 32 044 FBG FBG F 0 1 N N N 22.307 -6.624 18.092 -2.962 2.088 -0.516 FBG 044 33 044 CBH CBH C 0 1 N N N 24.209 1.256 13.558 3.951 3.053 0.438 CBH 044 34 044 CBI CBI C 0 1 N N N 25.672 0.414 10.945 6.733 1.763 0.357 CBI 044 35 044 CBJ CBJ C 0 1 N N R 24.766 1.069 9.901 7.147 2.080 -1.082 CBJ 044 36 044 CBK CBK C 0 1 N N N 25.578 2.081 9.077 8.465 2.856 -1.074 CBK 044 37 044 OBL OBL O 0 1 N N N 24.200 0.081 9.049 7.317 0.861 -1.808 OBL 044 38 044 OBM OBM O 0 1 N N N 19.784 -6.655 26.011 -10.743 -0.169 0.129 OBM 044 39 044 CBN CBN C 0 1 N N N 20.682 -7.074 27.056 -11.310 0.315 1.348 CBN 044 40 044 HAB HAB H 0 1 N N N 24.004 -4.525 20.320 -3.567 -0.715 -1.473 HAB 044 41 044 HAC HAC H 0 1 N N N 25.281 -4.578 22.438 -5.007 -1.477 -3.310 HAC 044 42 044 HAH HAH H 0 1 N N N 22.338 -5.942 25.719 -9.384 -0.984 -1.936 HAH 044 43 044 HAI HAI H 0 1 N N N 18.590 -6.532 23.718 -9.115 0.625 2.014 HAI 044 44 044 HAJ HAJ H 0 1 N N N 19.633 -5.887 21.570 -6.681 0.610 1.903 HAJ 044 45 044 HAM HAM H 0 1 N N N 21.446 -2.500 19.669 -3.027 -1.775 1.815 HAM 044 46 044 HAO HAO H 0 1 N N N 23.155 -5.317 15.977 -0.397 1.620 -0.615 HAO 044 47 044 HAQ HAQ H 0 1 N N N 22.300 -1.449 17.594 -0.588 -2.026 1.610 HAQ 044 48 044 HNAR HNAR H 0 0 N N N 23.670 -3.481 14.854 1.437 -1.247 0.266 HNAR 044 49 044 HBB HBB H 0 1 N N N 27.589 -2.205 11.788 7.464 -0.371 1.911 HBB 044 50 044 HBC HBC H 0 1 N N N 23.929 -2.890 9.656 5.628 -2.392 -1.380 HBC 044 51 044 HBD HBD H 0 1 N N N 25.200 -4.115 7.920 7.508 -3.979 -1.447 HBD 044 52 044 HBE HBE H 0 1 N N N 28.856 -3.430 10.051 9.339 -1.963 1.835 HBE 044 53 044 HBF HBF H 0 1 N N N 27.644 -4.390 8.110 9.363 -3.762 0.155 HBF 044 54 044 HBH HBH H 0 1 N N N 24.644 1.966 12.840 3.863 3.441 -0.576 HBH 044 55 044 HBHA HBHA H 0 0 N N N 23.128 1.438 13.645 3.015 3.218 0.973 HBHA 044 56 044 HBHB HBHB H 0 0 N N N 24.684 1.392 14.541 4.760 3.567 0.955 HBHB 044 57 044 HBI HBI H 0 1 N N N 26.112 1.230 11.536 6.604 2.693 0.911 HBI 044 58 044 HBIA HBIA H 0 0 N N N 26.433 -0.153 10.390 7.507 1.161 0.833 HBIA 044 59 044 HBJ HBJ H 0 1 N N N 23.947 1.595 10.414 6.373 2.682 -1.558 HBJ 044 60 044 HBK HBK H 0 1 N N N 24.925 2.551 8.327 9.239 2.254 -0.598 HBK 044 61 044 HBKA HBKA H 0 0 N N N 25.985 2.854 9.745 8.760 3.082 -2.099 HBKA 044 62 044 HBKB HBKB H 0 0 N N N 26.405 1.562 8.570 8.336 3.786 -0.520 HBKB 044 63 044 HOBL HOBL H 0 0 N N N 23.640 0.500 8.406 7.580 0.986 -2.730 HOBL 044 64 044 HBN HBN H 0 1 N N N 20.103 -7.348 27.950 -10.971 -0.305 2.178 HBN 044 65 044 HBNA HBNA H 0 0 N N N 21.262 -7.944 26.714 -10.994 1.346 1.512 HBNA 044 66 044 HBNB HBNB H 0 0 N N N 21.368 -6.250 27.302 -12.397 0.275 1.284 HBNB 044 67 # 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 044 CAI CAA DOUB Y N 1 044 CAH CAA SING Y N 2 044 CAA OBM SING N N 3 044 CAG CAB DOUB Y N 4 044 CAB CAC SING Y N 5 044 CAB HAB SING N N 6 044 CAC NAD DOUB Y N 7 044 CAC HAC SING N N 8 044 NAD CAE SING Y N 9 044 CAF CAE SING Y N 10 044 CAE CAH DOUB Y N 11 044 CAG CAF SING Y N 12 044 CAF CAJ DOUB Y N 13 044 OAK CAG SING N N 14 044 CAH HAH SING N N 15 044 CAJ CAI SING Y N 16 044 CAI HAI SING N N 17 044 CAJ HAJ SING N N 18 044 CAL OAK SING N N 19 044 CAN CAL DOUB Y N 20 044 CAM CAL SING Y N 21 044 CAQ CAM DOUB Y N 22 044 CAM HAM SING N N 23 044 CAO CAN SING Y N 24 044 CAN FBG SING N N 25 044 CAP CAO DOUB Y N 26 044 CAO HAO SING N N 27 044 NAR CAP SING N N 28 044 CAP CAQ SING Y N 29 044 CAQ HAQ SING N N 30 044 CAU NAR SING N N 31 044 NAR HNAR SING N N 32 044 NAY CAS SING N N 33 044 CAS OAZ DOUB N N 34 044 CAS CAT SING N N 35 044 CAX CAT DOUB N N 36 044 CAT CAU SING N N 37 044 CAU OAV DOUB N N 38 044 CBI NAW SING N N 39 044 NAY NAW SING N N 40 044 NAW CAX SING N N 41 044 CAX CBH SING N N 42 044 CBA NAY SING N N 43 044 CBC CBA DOUB Y N 44 044 CBA CBB SING Y N 45 044 CBE CBB DOUB Y N 46 044 CBB HBB SING N N 47 044 CBD CBC SING Y N 48 044 CBC HBC SING N N 49 044 CBD CBF DOUB Y N 50 044 CBD HBD SING N N 51 044 CBF CBE SING Y N 52 044 CBE HBE SING N N 53 044 CBF HBF SING N N 54 044 CBH HBH SING N N 55 044 CBH HBHA SING N N 56 044 CBH HBHB SING N N 57 044 CBJ CBI SING N N 58 044 CBI HBI SING N N 59 044 CBI HBIA SING N N 60 044 OBL CBJ SING N N 61 044 CBK CBJ SING N N 62 044 CBJ HBJ SING N N 63 044 CBK HBK SING N N 64 044 CBK HBKA SING N N 65 044 CBK HBKB SING N N 66 044 OBL HOBL SING N N 67 044 OBM CBN SING N N 68 044 CBN HBN SING N N 69 044 CBN HBNA SING N N 70 044 CBN HBNB SING N N 71 # 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 044 SMILES ACDLabs 12.01 "Fc3c(Oc1c2ccc(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)CC(O)C" 044 InChI InChI 1.03 "InChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1" 044 InChIKey InChI 1.03 OHLUERTUZNIQEE-GOSISDBHSA-N 044 SMILES_CANONICAL CACTVS 3.370 "COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[C@@H](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1" 044 SMILES CACTVS 3.370 "COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[CH](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1" 044 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC1=C(C(=O)N(N1C[C@@H](C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC" 044 SMILES "OpenEye OEToolkits" 1.7.2 "CC1=C(C(=O)N(N1CC(C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC" # 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 044 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide" 044 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[3-fluoranyl-4-(7-methoxyquinolin-4-yl)oxy-phenyl]-5-methyl-3-oxidanylidene-1-[(2R)-2-oxidanylpropyl]-2-phenyl-pyrazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 044 "Create component" 2011-10-14 RCSB #