data_34X # _chem_comp.id 34X _chem_comp.name "1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)UREA" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-18 _chem_comp.pdbx_modified_date 2014-09-05 _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 311.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34X _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 4BO8 _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 34X FAP FAP F 0 1 N N N -3.436 0.965 -36.193 5.342 -1.141 -0.840 FAP 34X 1 34X CAO CAO C 0 1 Y N N -4.521 1.056 -35.833 4.928 0.043 -0.340 CAO 34X 2 34X CAN CAN C 0 1 Y N N -5.146 2.299 -35.913 5.794 1.120 -0.302 CAN 34X 3 34X CAM CAM C 0 1 Y N N -6.439 2.436 -35.470 5.370 2.333 0.210 CAM 34X 4 34X CAA CAA C 0 1 Y N N -7.092 1.324 -34.962 4.079 2.472 0.684 CAA 34X 5 34X CAB CAB C 0 1 Y N N -6.451 0.102 -34.896 3.207 1.401 0.649 CAB 34X 6 34X CAC CAC C 0 1 Y N N -5.136 -0.090 -35.351 3.627 0.184 0.131 CAC 34X 7 34X NAD NAD N 0 1 N N N -4.315 -1.207 -35.326 2.744 -0.903 0.088 NAD 34X 8 34X CAE CAE C 0 1 N N N -4.708 -2.435 -34.912 1.413 -0.690 0.062 CAE 34X 9 34X OAQ OAQ O 0 1 N N N -3.940 -3.399 -34.852 0.981 0.443 -0.029 OAQ 34X 10 34X NAF NAF N 0 1 N N N -6.011 -2.539 -34.750 0.562 -1.732 0.136 NAF 34X 11 34X NAG NAG N 0 1 Y N N -6.605 -3.318 -34.230 -0.821 -1.510 0.108 NAG 34X 12 34X CAH CAH C 0 1 Y N N -7.794 -2.815 -33.998 -1.448 -0.292 0.009 CAH 34X 13 34X CAR CAR C 0 1 Y N N -6.562 -4.507 -33.621 -1.791 -2.462 0.168 CAR 34X 14 34X NAW NAW N 0 1 N N N -5.505 -5.313 -33.622 -1.577 -3.826 0.268 NAW 34X 15 34X NAS NAS N 0 1 Y N N -7.768 -4.766 -33.065 -2.962 -1.875 0.116 NAS 34X 16 34X CAI CAI C 0 1 Y N N -8.489 -3.663 -33.306 -2.782 -0.534 0.018 CAI 34X 17 34X CAJ CAJ C 0 1 Y N N -9.739 -3.330 -33.050 -3.855 0.487 -0.069 CAJ 34X 18 34X CAK CAK C 0 1 Y N N -10.153 -2.031 -33.369 -5.193 0.098 -0.049 CAK 34X 19 34X CAL CAL C 0 1 Y N N -11.456 -1.674 -33.157 -6.187 1.052 -0.130 CAL 34X 20 34X CAV CAV C 0 1 Y N N -12.332 -2.591 -32.633 -5.857 2.392 -0.230 CAV 34X 21 34X CAU CAU C 0 1 Y N N -11.924 -3.868 -32.326 -4.531 2.783 -0.251 CAU 34X 22 34X CAT CAT C 0 1 Y N N -10.621 -4.258 -32.544 -3.528 1.839 -0.164 CAT 34X 23 34X HAN HAN H 0 1 N N N -4.618 3.148 -36.320 6.804 1.014 -0.672 HAN 34X 24 34X HAM HAM H 0 1 N N N -6.938 3.393 -35.517 6.048 3.172 0.239 HAM 34X 25 34X HAA HAA H 0 1 N N N -8.111 1.414 -34.615 3.751 3.421 1.084 HAA 34X 26 34X HAB HAB H 0 1 N N N -6.983 -0.740 -34.478 2.199 1.511 1.021 HAB 34X 27 34X HAD HAD H 0 1 N N N -3.370 -1.099 -35.634 3.090 -1.809 0.078 HAD 34X 28 34X HAF HAF H 0 1 N N N -6.548 -1.801 -35.159 0.907 -2.636 0.208 HAF 34X 29 34X HAH HAH H 0 1 N N N -8.139 -1.847 -34.331 -0.969 0.674 -0.061 HAH 34X 30 34X HAW1 HAW1 H 0 0 N N N -5.731 -6.160 -33.142 -0.673 -4.174 0.301 HAW1 34X 31 34X HAW2 HAW2 H 0 0 N N N -5.247 -5.523 -34.565 -2.332 -4.434 0.305 HAW2 34X 32 34X HAK HAK H 0 1 N N N -9.451 -1.319 -33.778 -5.452 -0.947 0.030 HAK 34X 33 34X HAT HAT H 0 1 N N N -10.300 -5.265 -32.324 -2.493 2.146 -0.176 HAT 34X 34 34X HAL HAL H 0 1 N N N -11.793 -0.677 -33.400 -7.225 0.752 -0.115 HAL 34X 35 34X HAV HAV H 0 1 N N N -13.359 -2.305 -32.459 -6.638 3.135 -0.294 HAV 34X 36 34X HAU HAU H 0 1 N N N -12.631 -4.571 -31.911 -4.279 3.830 -0.331 HAU 34X 37 # 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 34X FAP CAO SING N N 1 34X CAO CAN SING Y N 2 34X CAO CAC DOUB Y N 3 34X CAN CAM DOUB Y N 4 34X CAM CAA SING Y N 5 34X CAA CAB DOUB Y N 6 34X CAB CAC SING Y N 7 34X CAC NAD SING N N 8 34X NAD CAE SING N N 9 34X CAE OAQ DOUB N N 10 34X CAE NAF SING N N 11 34X NAF NAG SING N N 12 34X NAG CAH SING Y N 13 34X NAG CAR SING Y N 14 34X CAH CAI DOUB Y N 15 34X CAR NAW SING N N 16 34X CAR NAS DOUB Y N 17 34X NAS CAI SING Y N 18 34X CAI CAJ SING N N 19 34X CAJ CAK SING Y N 20 34X CAJ CAT DOUB Y N 21 34X CAK CAL DOUB Y N 22 34X CAL CAV SING Y N 23 34X CAV CAU DOUB Y N 24 34X CAU CAT SING Y N 25 34X CAN HAN SING N N 26 34X CAM HAM SING N N 27 34X CAA HAA SING N N 28 34X CAB HAB SING N N 29 34X NAD HAD SING N N 30 34X NAF HAF SING N N 31 34X CAH HAH SING N N 32 34X NAW HAW1 SING N N 33 34X NAW HAW2 SING N N 34 34X CAK HAK SING N N 35 34X CAT HAT SING N N 36 34X CAL HAL SING N N 37 34X CAV HAV SING N N 38 34X CAU HAU SING N N 39 # 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 34X SMILES ACDLabs 12.01 "O=C(Nn1cc(nc1N)c2ccccc2)Nc3ccccc3F" 34X InChI InChI 1.03 "InChI=1S/C16H14FN5O/c17-12-8-4-5-9-13(12)20-16(23)21-22-10-14(19-15(22)18)11-6-2-1-3-7-11/h1-10H,(H2,18,19)(H2,20,21,23)" 34X InChIKey InChI 1.03 FMZIYXRGFBYERG-UHFFFAOYSA-N 34X SMILES_CANONICAL CACTVS 3.385 "Nc1nc(cn1NC(=O)Nc2ccccc2F)c3ccccc3" 34X SMILES CACTVS 3.385 "Nc1nc(cn1NC(=O)Nc2ccccc2F)c3ccccc3" 34X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F" 34X SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F" # 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 34X "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-amino-4-phenyl-1H-imidazol-1-yl)-3-(2-fluorophenyl)urea" 34X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(2-azanyl-4-phenyl-imidazol-1-yl)-3-(2-fluorophenyl)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 34X "Create component" 2013-05-18 EBI 34X "Initial release" 2013-09-18 RCSB 34X "Modify descriptor" 2014-09-05 RCSB #