data_0F4 # _chem_comp.id 0F4 _chem_comp.name "1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H20 F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-03 _chem_comp.pdbx_modified_date 2012-02-03 _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 503.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0F4 _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 3V5Q _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 0F4 F1 F1 F 0 1 N N N 22.069 10.254 6.621 8.387 2.734 -1.467 F1 0F4 1 0F4 C2 C2 C 0 1 N N N 22.642 9.875 7.744 8.745 1.748 -0.541 C2 0F4 2 0F4 F3 F3 F 0 1 N N N 21.949 10.376 8.755 9.388 0.697 -1.204 F3 0F4 3 0F4 F4 F4 F 0 1 N N N 22.713 8.554 7.842 9.608 2.295 0.414 F4 0F4 4 0F4 C5 C5 C 0 1 Y N N 24.031 10.396 7.681 7.506 1.227 0.141 C5 0F4 5 0F4 C6 C6 C 0 1 Y N N 24.600 10.574 6.429 7.050 1.830 1.299 C6 0F4 6 0F4 C7 C7 C 0 1 Y N N 25.892 11.066 6.333 5.914 1.355 1.928 C7 0F4 7 0F4 C8 C8 C 0 1 Y N N 26.600 11.379 7.493 5.231 0.276 1.401 C8 0F4 8 0F4 C9 C9 C 0 1 Y N N 26.025 11.213 8.742 5.686 -0.331 0.238 C9 0F4 9 0F4 N10 N10 N 0 1 N N N 26.781 11.518 9.823 4.996 -1.424 -0.298 N10 0F4 10 0F4 C11 C11 C 0 1 N N N 26.556 11.145 11.086 3.657 -1.507 -0.165 C11 0F4 11 0F4 O12 O12 O 0 1 N N N 25.586 10.486 11.445 3.039 -0.591 0.341 O12 0F4 12 0F4 N13 N13 N 0 1 N N N 27.464 11.574 11.957 3.004 -2.605 -0.595 N13 0F4 13 0F4 C14 C14 C 0 1 Y N N 27.439 11.283 13.277 1.606 -2.648 -0.554 C14 0F4 14 0F4 C15 C15 C 0 1 Y N N 28.621 10.780 13.799 0.902 -3.306 -1.554 C15 0F4 15 0F4 C16 C16 C 0 1 Y N N 28.710 10.447 15.140 -0.479 -3.349 -1.516 C16 0F4 16 0F4 C17 C17 C 0 1 Y N N 27.613 10.642 15.964 -1.163 -2.737 -0.484 C17 0F4 17 0F4 C18 C18 C 0 1 Y N N 26.405 11.137 15.459 -0.465 -2.076 0.520 C18 0F4 18 0F4 N19 N19 N 0 1 N N N 25.287 11.324 16.224 -1.158 -1.457 1.563 N19 0F4 19 0F4 C20 C20 C 0 1 Y N N 24.868 10.650 17.341 -2.429 -0.924 1.337 C20 0F4 20 0F4 C21 C21 C 0 1 Y N N 25.514 9.528 17.871 -3.364 -0.906 2.368 C21 0F4 21 0F4 C22 C22 C 0 1 Y N N 25.040 8.916 19.030 -4.620 -0.381 2.152 C22 0F4 22 0F4 C23 C23 C 0 1 Y N N 23.909 9.441 19.642 -4.950 0.131 0.900 C23 0F4 23 0F4 C24 C24 C 0 1 Y N N 23.236 10.565 19.153 -4.014 0.116 -0.144 C24 0F4 24 0F4 N25 N25 N 0 1 N N N 22.152 10.878 19.944 -4.586 0.679 -1.278 N25 0F4 25 0F4 C26 C26 C 0 1 N N N 22.083 9.983 20.941 -5.852 1.067 -1.046 C26 0F4 26 0F4 O27 O27 O 0 1 N N N 21.182 9.998 21.859 -6.598 1.591 -1.854 O27 0F4 27 0F4 C28 C28 C 0 1 N N N 23.189 9.026 20.858 -6.177 0.749 0.350 C28 0F4 28 0F4 C29 C29 C 0 1 N N N 23.616 7.849 21.657 -7.370 0.977 1.008 C29 0F4 29 0F4 C30 C30 C 0 1 Y N N 22.896 7.418 22.885 -8.553 1.189 0.269 C30 0F4 30 0F4 C31 C31 C 0 1 Y N N 23.294 6.325 23.635 -9.741 1.714 0.755 C31 0F4 31 0F4 C32 C32 C 0 1 Y N N 22.346 6.293 24.650 -10.641 1.748 -0.313 C32 0F4 32 0F4 C33 C33 C 0 1 Y N N 21.448 7.334 24.452 -10.009 1.256 -1.408 C33 0F4 33 0F4 N34 N34 N 0 1 Y N N 21.805 8.026 23.340 -8.739 0.918 -1.069 N34 0F4 34 0F4 C36 C36 C 0 1 Y N N 23.733 11.145 17.981 -2.750 -0.411 0.089 C36 0F4 35 0F4 C37 C37 C 0 1 Y N N 26.334 11.463 14.106 0.922 -2.037 0.487 C37 0F4 36 0F4 C38 C38 C 0 1 Y N N 24.728 10.712 8.834 6.824 0.152 -0.394 C38 0F4 37 0F4 H6 H6 H 0 1 N N N 24.041 10.331 5.537 7.583 2.673 1.713 H6 0F4 38 0F4 H7 H7 H 0 1 N N N 26.348 11.206 5.364 5.561 1.827 2.833 H7 0F4 39 0F4 H8 H8 H 0 1 N N N 27.609 11.756 7.416 4.344 -0.094 1.893 H8 0F4 40 0F4 HN10 HN10 H 0 0 N N N 27.591 12.080 9.659 5.481 -2.122 -0.765 HN10 0F4 41 0F4 HN13 HN13 H 0 0 N N N 28.210 12.146 11.616 3.503 -3.365 -0.931 HN13 0F4 42 0F4 H15 H15 H 0 1 N N N 29.478 10.647 13.155 1.434 -3.785 -2.363 H15 0F4 43 0F4 H16 H16 H 0 1 N N N 29.626 10.039 15.540 -1.024 -3.862 -2.294 H16 0F4 44 0F4 H17 H17 H 0 1 N N N 27.692 10.408 17.015 -2.243 -2.772 -0.457 H17 0F4 45 0F4 HN19 HN19 H 0 0 N N N 24.685 12.064 15.923 -0.756 -1.397 2.444 HN19 0F4 46 0F4 H21 H21 H 0 1 N N N 26.389 9.132 17.377 -3.105 -1.304 3.338 H21 0F4 47 0F4 H22 H22 H 0 1 N N N 25.541 8.053 19.443 -5.346 -0.367 2.951 H22 0F4 48 0F4 HN25 HN25 H 0 0 N N N 21.524 11.642 19.799 -4.130 0.779 -2.128 HN25 0F4 49 0F4 H29 H29 H 0 1 N N N 24.480 7.286 21.335 -7.398 0.993 2.087 H29 0F4 50 0F4 H31 H31 H 0 1 N N N 24.132 5.663 23.472 -9.933 2.036 1.767 H31 0F4 51 0F4 H32 H32 H 0 1 N N N 22.313 5.578 25.458 -11.660 2.103 -0.273 H32 0F4 52 0F4 H33 H33 H 0 1 N N N 20.600 7.557 25.083 -10.445 1.154 -2.390 H33 0F4 53 0F4 H36 H36 H 0 1 N N N 23.223 11.999 17.561 -2.017 -0.425 -0.705 H36 0F4 54 0F4 H37 H37 H 0 1 N N N 25.416 11.858 13.697 1.468 -1.528 1.268 H37 0F4 55 0F4 H38 H38 H 0 1 N N N 24.269 10.571 9.801 7.178 -0.316 -1.301 H38 0F4 56 0F4 HN34 HN34 H 0 0 N N N 21.346 8.823 22.947 -8.074 0.545 -1.669 HN34 0F4 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 0F4 F1 C2 SING N N 1 0F4 C5 C2 SING N N 2 0F4 C2 F4 SING N N 3 0F4 C2 F3 SING N N 4 0F4 C6 C5 DOUB Y N 5 0F4 C5 C38 SING Y N 6 0F4 C7 C6 SING Y N 7 0F4 C6 H6 SING N N 8 0F4 C7 C8 DOUB Y N 9 0F4 C7 H7 SING N N 10 0F4 C8 C9 SING Y N 11 0F4 C8 H8 SING N N 12 0F4 C9 C38 DOUB Y N 13 0F4 C9 N10 SING N N 14 0F4 N10 C11 SING N N 15 0F4 N10 HN10 SING N N 16 0F4 C11 O12 DOUB N N 17 0F4 C11 N13 SING N N 18 0F4 N13 C14 SING N N 19 0F4 N13 HN13 SING N N 20 0F4 C14 C15 DOUB Y N 21 0F4 C14 C37 SING Y N 22 0F4 C15 C16 SING Y N 23 0F4 C15 H15 SING N N 24 0F4 C16 C17 DOUB Y N 25 0F4 C16 H16 SING N N 26 0F4 C18 C17 SING Y N 27 0F4 C17 H17 SING N N 28 0F4 C37 C18 DOUB Y N 29 0F4 C18 N19 SING N N 30 0F4 N19 C20 SING N N 31 0F4 N19 HN19 SING N N 32 0F4 C20 C21 DOUB Y N 33 0F4 C20 C36 SING Y N 34 0F4 C21 C22 SING Y N 35 0F4 C21 H21 SING N N 36 0F4 C22 C23 DOUB Y N 37 0F4 C22 H22 SING N N 38 0F4 C24 C23 SING Y N 39 0F4 C23 C28 SING N N 40 0F4 C36 C24 DOUB Y N 41 0F4 C24 N25 SING N N 42 0F4 N25 C26 SING N N 43 0F4 N25 HN25 SING N N 44 0F4 C28 C26 SING N N 45 0F4 C26 O27 DOUB N N 46 0F4 C28 C29 DOUB N Z 47 0F4 C29 C30 SING N N 48 0F4 C29 H29 SING N N 49 0F4 C30 N34 SING Y N 50 0F4 C30 C31 DOUB Y N 51 0F4 C31 C32 SING Y N 52 0F4 C31 H31 SING N N 53 0F4 C33 C32 DOUB Y N 54 0F4 C32 H32 SING N N 55 0F4 N34 C33 SING Y N 56 0F4 C33 H33 SING N N 57 0F4 C36 H36 SING N N 58 0F4 C37 H37 SING N N 59 0F4 C38 H38 SING N N 60 0F4 N34 HN34 SING N N 61 # 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 0F4 SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Nc3ccc\4c(c3)NC(=O)C/4=C/c5cccn5" 0F4 InChI InChI 1.03 "InChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-" 0F4 InChIKey InChI 1.03 JCRUDKWPDBIGME-UCQKPKSFSA-N 0F4 SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc\4c(NC(=O)C\4=C\c5[nH]ccc5)c3)c2)c1" 0F4 SMILES CACTVS 3.370 "FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc4c(NC(=O)C4=Cc5[nH]ccc5)c3)c2)c1" 0F4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)Nc2cccc(c2)Nc3ccc\4c(c3)NC(=O)/C4=C\c5ccc[nH]5)C(F)(F)F" 0F4 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)Nc2cccc(c2)Nc3ccc4c(c3)NC(=O)C4=Cc5ccc[nH]5)C(F)(F)F" # 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 0F4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea" 0F4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[3-[[(3Z)-2-oxidanylidene-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]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 0F4 "Create component" 2012-01-03 RCSB #