data_YIY # _chem_comp.id YIY _chem_comp.name "(1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-17 _chem_comp.pdbx_modified_date 2012-05-18 _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 445.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YIY _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 2YIY _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 YIY CAR CAR C 0 1 Y N N -14.762 -48.646 -17.312 -8.177 -0.779 -2.043 CAR YIY 1 YIY CAO CAO C 0 1 Y N N -14.228 -49.945 -17.286 -6.844 -0.457 -2.222 CAO YIY 2 YIY NBG NBG N 0 1 Y N N -14.365 -47.726 -16.431 -8.761 -0.618 -0.872 NBG YIY 3 YIY CAT CAT C 0 1 Y N N -13.446 -48.011 -15.468 -8.107 -0.147 0.171 CAT YIY 4 YIY CAQ CAQ C 0 1 Y N N -12.896 -49.324 -15.392 -6.767 0.199 0.069 CAQ YIY 5 YIY OAY OAY O 0 1 N N N -12.011 -49.624 -14.453 -6.097 0.686 1.147 OAY YIY 6 YIY CBC CBC C 0 1 Y N N -10.731 -49.864 -14.692 -4.763 0.914 1.020 CBC YIY 7 YIY CAJ CAJ C 0 1 Y N N -9.971 -49.083 -15.571 -4.314 2.024 0.320 CAJ YIY 8 YIY CAH CAH C 0 1 Y N N -8.614 -49.369 -15.684 -2.959 2.257 0.190 CAH YIY 9 YIY CAK CAK C 0 1 Y N N -10.145 -50.949 -13.951 -3.852 0.040 1.594 CAK YIY 10 YIY CAI CAI C 0 1 Y N N -8.779 -51.219 -14.086 -2.497 0.272 1.465 CAI YIY 11 YIY CBB CBB C 0 1 Y N N -8.001 -50.421 -14.944 -2.046 1.380 0.760 CBB YIY 12 YIY NAV NAV N 0 1 N N N -6.641 -50.758 -15.005 -0.672 1.615 0.628 NAV YIY 13 YIY CAZ CAZ C 0 1 N N N -5.650 -50.212 -15.730 0.180 0.578 0.503 CAZ YIY 14 YIY OAE OAE O 0 1 N N N -5.883 -49.341 -16.527 -0.234 -0.564 0.585 OAE YIY 15 YIY NAW NAW N 0 1 N N N -4.406 -50.729 -15.675 1.482 0.804 0.288 NAW YIY 16 YIY CBE CBE C 0 1 N N N -3.220 -50.247 -16.340 2.322 -0.218 0.165 CBE YIY 17 YIY CAN CAN C 0 1 N N N -3.030 -49.057 -17.030 1.990 -1.589 0.236 CAN YIY 18 YIY CBF CBF C 0 1 N N N -1.700 -49.027 -17.493 3.120 -2.307 0.062 CBF YIY 19 YIY CBI CBI C 0 1 N N N -1.018 -47.907 -18.282 3.210 -3.811 0.066 CBI YIY 20 YIY CAD CAD C 0 1 N N N -0.470 -46.977 -17.220 3.751 -4.293 -1.281 CAD YIY 21 YIY CAB CAB C 0 1 N N N -2.014 -47.310 -19.289 4.152 -4.262 1.184 CAB YIY 22 YIY CAC CAC C 0 1 N N N 0.152 -48.324 -19.153 1.819 -4.405 0.300 CAC YIY 23 YIY NAU NAU N 0 1 N N N -1.116 -50.144 -17.118 4.167 -1.450 -0.119 NAU YIY 24 YIY NBH NBH N 0 1 N N N -1.998 -50.900 -16.379 3.677 -0.138 -0.062 NBH YIY 25 YIY CBD CBD C 0 1 Y N N -1.697 -52.162 -15.937 4.426 1.033 -0.206 CBD YIY 26 YIY CAL CAL C 0 1 Y N N -2.586 -53.252 -16.153 3.802 2.272 -0.122 CAL YIY 27 YIY CAF CAF C 0 1 Y N N -2.274 -54.564 -15.700 4.544 3.428 -0.264 CAF YIY 28 YIY C18 C18 C 0 1 Y N N -13.299 -50.314 -16.300 -6.119 0.042 -1.152 C18 YIY 29 YIY CBA CBA C 0 1 Y N N -1.036 -54.768 -15.065 5.906 3.355 -0.490 CBA YIY 30 YIY F32 F32 F 0 1 N N N 1.051 -53.752 -14.304 7.862 2.054 -0.795 F32 YIY 31 YIY CAG CAG C 0 1 Y N N -0.151 -53.656 -14.895 6.531 2.123 -0.575 CAG YIY 32 YIY CAM CAM C 0 1 Y N N -0.488 -52.363 -15.321 5.794 0.961 -0.428 CAM YIY 33 YIY HAR HAR H 0 1 N N N -15.503 -48.389 -18.054 -8.748 -1.164 -2.875 HAR YIY 34 YIY HAO HAO H 0 1 N N N -14.534 -50.665 -18.030 -6.374 -0.592 -3.185 HAO YIY 35 YIY H18 H18 H 0 1 N N N -12.910 -51.320 -16.243 -5.077 0.302 -1.263 H18 YIY 36 YIY HAT HAT H 0 1 N N N -13.136 -47.249 -14.768 -8.619 -0.029 1.114 HAT YIY 37 YIY HAK HAK H 0 1 N N N -10.756 -51.551 -13.295 -4.202 -0.822 2.143 HAK YIY 38 YIY HAJ HAJ H 0 1 N N N -10.423 -48.285 -16.142 -5.024 2.707 -0.124 HAJ YIY 39 YIY HAI HAI H 0 1 N N N -8.327 -52.032 -13.537 -1.787 -0.408 1.913 HAI YIY 40 YIY HAH HAH H 0 1 N N N -8.007 -48.776 -16.352 -2.609 3.122 -0.356 HAH YIY 41 YIY HAV HAV H 0 1 N N N -6.367 -51.521 -14.420 -0.333 2.524 0.627 HAV YIY 42 YIY HAN HAN H 0 1 N N N -3.773 -48.288 -17.185 1.003 -1.993 0.402 HAN YIY 43 YIY HAU HAU H 0 1 N N N -0.833 -50.659 -17.927 5.091 -1.706 -0.265 HAU YIY 44 YIY HAC1 HAC1 H 0 0 N N N 0.559 -47.441 -19.668 1.149 -4.083 -0.497 HAC1 YIY 45 YIY HAC2 HAC2 H 0 0 N N N 0.934 -48.775 -18.525 1.885 -5.493 0.303 HAC2 YIY 46 YIY HAC3 HAC3 H 0 0 N N N -0.189 -49.058 -19.898 1.434 -4.061 1.260 HAC3 YIY 47 YIY HAD1 HAD1 H 0 0 N N N 0.043 -46.132 -17.702 4.741 -3.871 -1.448 HAD1 YIY 48 YIY HAD2 HAD2 H 0 0 N N N -1.297 -46.599 -16.602 3.816 -5.381 -1.278 HAD2 YIY 49 YIY HAD3 HAD3 H 0 0 N N N 0.242 -47.525 -16.585 3.080 -3.972 -2.078 HAD3 YIY 50 YIY HAB1 HAB1 H 0 0 N N N -1.524 -46.505 -19.856 3.767 -3.919 2.144 HAB1 YIY 51 YIY HAB2 HAB2 H 0 0 N N N -2.349 -48.095 -19.982 4.217 -5.350 1.187 HAB2 YIY 52 YIY HAB3 HAB3 H 0 0 N N N -2.881 -46.903 -18.749 5.142 -3.839 1.018 HAB3 YIY 53 YIY HAL HAL H 0 1 N N N -3.517 -53.080 -16.672 2.738 2.331 0.054 HAL YIY 54 YIY HAM HAM H 0 1 N N N 0.193 -51.539 -15.167 6.282 -0.001 -0.489 HAM YIY 55 YIY HAF HAF H 0 1 N N N -2.968 -55.380 -15.840 4.059 4.391 -0.200 HAF YIY 56 YIY HBA HBA H 0 1 N N N -0.757 -55.749 -14.711 6.483 4.261 -0.601 HBA YIY 57 # 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 YIY CAR CAO SING Y N 1 YIY CAR NBG DOUB Y N 2 YIY CAO C18 DOUB Y N 3 YIY NBG CAT SING Y N 4 YIY CAT CAQ DOUB Y N 5 YIY CAQ OAY SING N N 6 YIY CAQ C18 SING Y N 7 YIY OAY CBC SING N N 8 YIY CBC CAK DOUB Y N 9 YIY CBC CAJ SING Y N 10 YIY CAK CAI SING Y N 11 YIY CAI CBB DOUB Y N 12 YIY CAJ CAH DOUB Y N 13 YIY CAH CBB SING Y N 14 YIY CBB NAV SING N N 15 YIY NAV CAZ SING N N 16 YIY CAZ OAE DOUB N N 17 YIY CAZ NAW SING N N 18 YIY NAW CBE DOUB N N 19 YIY CBE CAN SING N N 20 YIY CBE NBH SING N N 21 YIY CAN CBF DOUB N N 22 YIY CBF CBI SING N N 23 YIY CBF NAU SING N N 24 YIY CBI CAC SING N N 25 YIY CBI CAD SING N N 26 YIY CBI CAB SING N N 27 YIY NAU NBH SING N N 28 YIY NBH CBD SING N N 29 YIY CBD CAL SING Y N 30 YIY CBD CAM DOUB Y N 31 YIY CAL CAF DOUB Y N 32 YIY CAF CBA SING Y N 33 YIY CBA CAG DOUB Y N 34 YIY CAG CAM SING Y N 35 YIY CAG F32 SING N N 36 YIY CAR HAR SING N N 37 YIY CAO HAO SING N N 38 YIY C18 H18 SING N N 39 YIY CAT HAT SING N N 40 YIY CAK HAK SING N N 41 YIY CAJ HAJ SING N N 42 YIY CAI HAI SING N N 43 YIY CAH HAH SING N N 44 YIY NAV HAV SING N N 45 YIY CAN HAN SING N N 46 YIY NAU HAU SING N N 47 YIY CAC HAC1 SING N N 48 YIY CAC HAC2 SING N N 49 YIY CAC HAC3 SING N N 50 YIY CAD HAD1 SING N N 51 YIY CAD HAD2 SING N N 52 YIY CAD HAD3 SING N N 53 YIY CAB HAB1 SING N N 54 YIY CAB HAB2 SING N N 55 YIY CAB HAB3 SING N N 56 YIY CAL HAL SING N N 57 YIY CAM HAM SING N N 58 YIY CAF HAF SING N N 59 YIY CBA HBA SING N N 60 # 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 YIY SMILES ACDLabs 12.01 "Fc1cccc(c1)N4C(=N/C(=O)Nc3ccc(Oc2cccnc2)cc3)/C=C(N4)C(C)(C)C" YIY SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3)cc2)N(N1)c4cccc(F)c4" YIY SMILES CACTVS 3.370 "CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3)cc2)N(N1)c4cccc(F)c4" YIY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)C1=C/C(=N\C(=O)Nc2ccc(cc2)Oc3cccnc3)/N(N1)c4cccc(c4)F" YIY SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Oc3cccnc3)N(N1)c4cccc(c4)F" YIY InChI InChI 1.03 "InChI=1S/C25H24FN5O2/c1-25(2,3)22-15-23(31(30-22)19-7-4-6-17(26)14-19)29-24(32)28-18-9-11-20(12-10-18)33-21-8-5-13-27-16-21/h4-16,30H,1-3H3,(H,28,32)/b29-23+" YIY InChIKey InChI 1.03 VWGLIDHWYMNSEW-BYNJWEBRSA-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 YIY "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3E)-5-tert-butyl-2-(3-fluorophenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-[4-(pyridin-3-yloxy)phenyl]urea" YIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(1E)-1-[5-tert-butyl-2-(3-fluorophenyl)-1H-pyrazol-3-ylidene]-3-(4-pyridin-3-yloxyphenyl)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 YIY "Create component" 2011-05-17 EBI YIY "Modify aromatic_flag" 2011-06-04 RCSB YIY "Modify descriptor" 2011-06-04 RCSB #