data_I50 # _chem_comp.id I50 _chem_comp.name "N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 Cl 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 2007-08-29 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 443.851 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I50 _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 2R2M _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 I50 C1 C1 C 0 1 N N N 11.282 -11.893 24.144 -8.081 2.465 0.430 C1 I50 1 I50 O5 O5 O 0 1 N N N 12.832 -10.821 22.809 -6.470 0.996 -0.613 O5 I50 2 I50 C7 C7 C 0 1 N N N 13.596 -11.628 20.712 -4.853 -0.469 -1.654 C7 I50 3 I50 C9 C9 C 0 1 N N N 15.911 -12.625 20.643 -2.836 -0.992 -0.391 C9 I50 4 I50 C11 C11 C 0 1 N N N 17.429 -12.468 20.738 -2.122 -1.262 0.908 C11 I50 5 I50 C12 C12 C 0 1 Y N N 18.050 -13.686 21.432 -0.663 -1.522 0.634 C12 I50 6 I50 C13 C13 C 0 1 Y N N 17.389 -14.375 22.477 0.236 -0.472 0.625 C13 I50 7 I50 C14 C14 C 0 1 Y N N 18.010 -15.482 23.083 1.582 -0.714 0.372 C14 I50 8 I50 C15 C15 C 0 1 Y N N 19.298 -15.911 22.654 2.019 -2.009 0.130 C15 I50 9 I50 C16 C16 C 0 1 Y N N 19.961 -15.227 21.618 1.115 -3.054 0.140 C16 I50 10 I50 C21 C21 C 0 1 N N N 17.992 -17.400 24.685 3.913 0.090 0.096 C21 I50 11 I50 C24 C24 C 0 1 N N N 18.595 -17.103 26.071 4.687 1.409 0.142 C24 I50 12 I50 C27 C27 C 0 1 Y N N 22.229 -15.983 25.340 8.344 0.629 0.664 C27 I50 13 I50 C30 C30 C 0 1 Y N N 19.777 -14.832 26.172 6.622 1.179 -1.428 C30 I50 14 I50 N2 N2 N 0 1 N N N 11.094 -10.758 24.654 -7.106 3.232 0.830 N2 I50 15 I50 N3 N3 N 0 1 N N N 10.304 -12.949 24.333 -9.381 2.791 0.734 N3 I50 16 I50 N4 N4 N 0 1 N N N 12.353 -12.083 23.185 -7.809 1.332 -0.300 N4 I50 17 I50 C6 C6 C 0 1 N N N 12.915 -10.474 21.453 -6.335 -0.205 -1.376 C6 I50 18 I50 N8 N8 N 0 1 N N N 15.038 -11.486 20.898 -4.159 -0.732 -0.391 N8 I50 19 I50 O10 O10 O 0 1 N N N 15.467 -13.605 20.146 -2.221 -1.008 -1.436 O10 I50 20 I50 C17 C17 C 0 1 Y N N 19.334 -14.117 21.009 -0.223 -2.813 0.397 C17 I50 21 I50 CL18 CL18 CL 0 0 N N N 20.161 -13.243 19.696 -1.353 -4.130 0.415 CL18 I50 22 I50 F19 F19 F 0 1 N N N 16.163 -13.977 22.916 -0.192 0.788 0.861 F19 I50 23 I50 N20 N20 N 0 1 N N N 17.349 -16.196 24.172 2.495 0.347 0.362 N20 I50 24 I50 C25 C25 C 0 1 Y N N 19.858 -16.229 25.915 6.145 1.145 -0.131 C25 I50 25 I50 C26 C26 C 0 1 Y N N 21.088 -16.797 25.493 7.006 0.871 0.915 C26 I50 26 I50 C28 C28 C 0 1 Y N N 22.147 -14.589 25.597 8.821 0.661 -0.634 C28 I50 27 I50 C29 C29 C 0 1 Y N N 20.916 -14.020 26.016 7.960 0.937 -1.680 C29 I50 28 I50 F31 F31 F 0 1 N N N 17.669 -16.436 26.825 4.181 2.282 -0.827 F31 I50 29 I50 F32 F32 F 0 1 N N N 18.883 -18.303 26.648 4.548 1.987 1.409 F32 I50 30 I50 H71 1H7 H 0 1 N N N 13.348 -11.588 19.641 -4.755 -1.334 -2.310 H71 I50 31 I50 H72 2H7 H 0 1 N N N 13.251 -12.595 21.107 -4.413 0.404 -2.136 H72 I50 32 I50 H111 1H11 H 0 0 N N N 17.847 -12.378 19.724 -2.220 -0.397 1.563 H111 I50 33 I50 H112 2H11 H 0 0 N N N 17.659 -11.567 21.325 -2.562 -2.135 1.390 H112 I50 34 I50 H15 H15 H 0 1 N N N 19.767 -16.763 23.124 3.063 -2.200 -0.067 H15 I50 35 I50 H16 H16 H 0 1 N N N 20.939 -15.547 21.292 1.455 -4.062 -0.049 H16 I50 36 I50 H211 1H21 H 0 0 N N N 17.248 -18.206 24.772 4.022 -0.360 -0.891 H211 I50 37 I50 H212 2H21 H 0 0 N N N 18.789 -17.714 23.996 4.307 -0.589 0.851 H212 I50 38 I50 H27 H27 H 0 1 N N N 23.166 -16.420 25.027 9.018 0.419 1.481 H27 I50 39 I50 H30 H30 H 0 1 N N N 18.841 -14.394 26.487 5.950 1.393 -2.246 H30 I50 40 I50 HN2 HN2 H 0 1 N N N 11.829 -10.158 24.338 -6.188 3.002 0.616 HN2 I50 41 I50 HN31 1HN3 H 0 0 N N N 9.654 -12.635 25.026 -9.573 3.593 1.246 HN31 I50 42 I50 HN32 2HN3 H 0 0 N N N 10.284 -13.829 23.858 -10.107 2.220 0.436 HN32 I50 43 I50 HN4 HN4 H 0 1 N N N 12.691 -12.962 22.850 -8.535 0.764 -0.601 HN4 I50 44 I50 H61 1H6 H 0 1 N N N 13.504 -9.552 21.336 -6.753 -1.040 -0.815 H61 I50 45 I50 H62 2H6 H 0 1 N N N 11.910 -10.296 21.042 -6.868 -0.097 -2.320 H62 I50 46 I50 HN8 HN8 H 0 1 N N N 15.423 -10.613 21.198 -4.650 -0.718 0.445 HN8 I50 47 I50 HN20 HN20 H 0 0 N N N 17.281 -15.556 24.938 2.190 1.252 0.531 HN20 I50 48 I50 H26 H26 H 0 1 N N N 21.150 -17.856 25.288 6.634 0.845 1.928 H26 I50 49 I50 H28 H28 H 0 1 N N N 23.019 -13.963 25.474 9.866 0.473 -0.830 H28 I50 50 I50 H29 H29 H 0 1 N N N 20.853 -12.961 26.216 8.332 0.963 -2.693 H29 I50 51 # 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 I50 CL18 C17 SING N N 1 I50 O10 C9 DOUB N N 2 I50 C9 C11 SING N N 3 I50 C9 N8 SING N N 4 I50 C7 N8 SING N N 5 I50 C7 C6 SING N N 6 I50 C11 C12 SING N N 7 I50 C17 C12 DOUB Y N 8 I50 C17 C16 SING Y N 9 I50 C12 C13 SING Y N 10 I50 C6 O5 SING N N 11 I50 C16 C15 DOUB Y N 12 I50 C13 F19 SING N N 13 I50 C13 C14 DOUB Y N 14 I50 C15 C14 SING Y N 15 I50 O5 N4 SING N N 16 I50 C14 N20 SING N N 17 I50 N4 C1 SING N N 18 I50 C1 N3 SING N N 19 I50 C1 N2 DOUB N N 20 I50 N20 C21 SING N N 21 I50 C21 C24 SING N N 22 I50 C27 C26 DOUB Y N 23 I50 C27 C28 SING Y N 24 I50 C26 C25 SING Y N 25 I50 C28 C29 DOUB Y N 26 I50 C25 C24 SING N N 27 I50 C25 C30 DOUB Y N 28 I50 C29 C30 SING Y N 29 I50 C24 F32 SING N N 30 I50 C24 F31 SING N N 31 I50 C7 H71 SING N N 32 I50 C7 H72 SING N N 33 I50 C11 H111 SING N N 34 I50 C11 H112 SING N N 35 I50 C15 H15 SING N N 36 I50 C16 H16 SING N N 37 I50 C21 H211 SING N N 38 I50 C21 H212 SING N N 39 I50 C27 H27 SING N N 40 I50 C30 H30 SING N N 41 I50 N2 HN2 SING N N 42 I50 N3 HN31 SING N N 43 I50 N3 HN32 SING N N 44 I50 N4 HN4 SING N N 45 I50 C6 H61 SING N N 46 I50 C6 H62 SING N N 47 I50 N8 HN8 SING N N 48 I50 N20 HN20 SING N N 49 I50 C26 H26 SING N N 50 I50 C28 H28 SING N N 51 I50 C29 H29 SING N N 52 # 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 I50 SMILES ACDLabs 10.04 "Clc1ccc(c(F)c1CC(=O)NCCONC(=[N@H])N)NCC(F)(F)c2ccccc2" I50 SMILES_CANONICAL CACTVS 3.341 "NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl" I50 SMILES CACTVS 3.341 "NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl" I50 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl" I50 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl" I50 InChI InChI 1.03 "InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)" I50 InChIKey InChI 1.03 DZEJHPMTDNDECN-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 I50 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[2-(carbamimidamidooxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide" I50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-carbamimidamidooxyethyl)-2-[6-chloro-3-[(2,2-difluoro-2-phenyl-ethyl)amino]-2-fluoro-phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I50 "Create component" 2007-08-29 RCSB I50 "Modify aromatic_flag" 2011-06-04 RCSB I50 "Modify descriptor" 2011-06-04 RCSB #