data_5VG # _chem_comp.id 5VG _chem_comp.name "~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 Cl F N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-09 _chem_comp.pdbx_modified_date 2016-03-25 _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 446.906 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5VG _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 5F4P _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 5VG C10 C1 C 0 1 Y N N -16.868 -59.748 22.178 3.019 -2.809 0.924 C10 5VG 1 5VG C13 C2 C 0 1 N N R -15.049 -59.426 18.716 1.755 0.805 0.458 C13 5VG 2 5VG C15 C3 C 0 1 N N N -13.417 -57.705 18.004 -0.612 0.383 0.855 C15 5VG 3 5VG C17 C4 C 0 1 N N N -13.035 -56.246 17.843 -2.026 0.303 0.384 C17 5VG 4 5VG C20 C5 C 0 1 Y N N -11.298 -54.561 17.072 -4.339 -0.021 0.828 C20 5VG 5 5VG C21 C6 C 0 1 Y N N -11.508 -53.574 18.044 -4.667 -0.373 -0.474 C21 5VG 6 5VG C22 C7 C 0 1 Y N N -11.068 -52.259 17.810 -5.989 -0.353 -0.883 C22 5VG 7 5VG C24 C8 C 0 1 Y N N -10.410 -51.934 16.597 -6.984 0.018 0.008 C24 5VG 8 5VG C26 C9 C 0 1 Y N N -10.197 -52.911 15.633 -6.658 0.369 1.306 C26 5VG 9 5VG N N1 N 0 1 N N N -19.207 -59.052 23.742 5.912 -4.069 0.134 N 5VG 10 5VG C C10 C 0 1 N N N -19.705 -59.612 24.934 6.689 -5.283 -0.150 C 5VG 11 5VG C00 C11 C 0 1 N N N -19.354 -60.001 22.680 4.593 -4.126 -0.510 C00 5VG 12 5VG CL25 CL1 CL 0 0 N N N -9.866 -50.341 16.297 -8.642 0.043 -0.506 CL25 5VG 13 5VG N01 N2 N 0 1 N N N -13.116 -62.539 17.570 6.262 4.783 -0.999 N01 5VG 14 5VG C02 C12 C 0 1 N N N -13.336 -62.156 16.453 5.536 3.992 -0.141 C02 5VG 15 5VG N03 N3 N 0 1 N N N -14.607 -61.468 16.280 4.473 3.259 -0.614 N03 5VG 16 5VG C04 C13 C 0 1 N N N -15.589 -61.293 17.206 3.700 2.416 0.300 C04 5VG 17 5VG C05 C14 C 0 1 N N R -15.835 -59.841 17.521 2.582 1.714 -0.475 C05 5VG 18 5VG C06 C15 C 0 1 N N N -17.267 -59.604 17.863 3.167 0.707 -1.488 C06 5VG 19 5VG C07 C16 C 0 1 Y N N -17.334 -59.671 19.377 3.225 -0.611 -0.746 C07 5VG 20 5VG C08 C17 C 0 1 Y N N -18.427 -59.813 20.260 3.929 -1.770 -1.030 C08 5VG 21 5VG C09 C18 C 0 1 Y N N -18.178 -59.850 21.683 3.826 -2.867 -0.197 C09 5VG 22 5VG C11 C19 C 0 1 Y N N -15.748 -59.606 21.271 2.313 -1.656 1.206 C11 5VG 23 5VG C12 C20 C 0 1 Y N N -16.002 -59.568 19.891 2.414 -0.555 0.372 C12 5VG 24 5VG N14 N4 N 0 1 N N N -14.692 -58.052 18.572 0.367 0.727 -0.005 N14 5VG 25 5VG O16 O1 O 0 1 N N N -12.631 -58.601 17.646 -0.343 0.138 2.013 O16 5VG 26 5VG O18 O2 O 0 1 N N N -13.828 -55.362 18.202 -2.295 0.549 -0.774 O18 5VG 27 5VG N19 N5 N 0 1 N N N -11.739 -55.918 17.273 -3.005 -0.041 1.244 N19 5VG 28 5VG C27 C21 C 0 1 Y N N -10.648 -54.242 15.877 -5.339 0.355 1.717 C27 5VG 29 5VG N28 N6 N 0 1 N N N -12.475 -62.411 15.622 5.855 3.936 1.121 N28 5VG 30 5VG F23 F1 F 0 1 N N N -11.278 -51.286 18.769 -6.309 -0.695 -2.150 F23 5VG 31 5VG H1 H1 H 0 1 N N N -16.694 -59.776 23.244 2.937 -3.666 1.576 H1 5VG 32 5VG H2 H2 H 0 1 N N N -14.167 -60.069 18.852 1.792 1.179 1.481 H2 5VG 33 5VG H3 H3 H 0 1 N N N -12.006 -53.822 18.970 -3.891 -0.661 -1.168 H3 5VG 34 5VG H4 H4 H 0 1 N N N -9.695 -52.666 14.709 -7.435 0.661 1.997 H4 5VG 35 5VG H5 H5 H 0 1 N N N -18.240 -58.826 23.857 6.416 -3.242 -0.148 H5 5VG 36 5VG H7 H7 H 0 1 N N N -19.595 -58.887 25.754 6.153 -6.154 0.227 H7 5VG 37 5VG H8 H8 H 0 1 N N N -20.769 -59.861 24.805 6.830 -5.381 -1.227 H8 5VG 38 5VG H9 H9 H 0 1 N N N -19.141 -60.525 25.174 7.661 -5.215 0.338 H9 5VG 39 5VG H10 H10 H 0 1 N N N -20.304 -59.820 22.156 4.719 -4.216 -1.589 H10 5VG 40 5VG H11 H11 H 0 1 N N N -19.353 -61.019 23.096 4.042 -4.989 -0.136 H11 5VG 41 5VG H12 H12 H 0 1 N N N -13.785 -62.375 18.295 6.025 4.825 -1.939 H12 5VG 42 5VG H13 H13 H 0 1 N N N -12.264 -63.022 17.774 7.012 5.300 -0.665 H13 5VG 43 5VG H14 H14 H 0 1 N N N -14.779 -61.078 15.375 4.236 3.301 -1.554 H14 5VG 44 5VG H15 H15 H 0 1 N N N -16.520 -61.732 16.819 4.355 1.669 0.748 H15 5VG 45 5VG H16 H16 H 0 1 N N N -15.296 -61.810 18.132 3.264 3.035 1.084 H16 5VG 46 5VG H17 H17 H 0 1 N N N -15.552 -59.223 16.656 1.945 2.443 -0.977 H17 5VG 47 5VG H18 H18 H 0 1 N N N -17.589 -58.615 17.507 2.514 0.623 -2.357 H18 5VG 48 5VG H19 H19 H 0 1 N N N -17.904 -60.381 17.415 4.167 1.014 -1.793 H19 5VG 49 5VG H20 H20 H 0 1 N N N -19.434 -59.893 19.878 4.558 -1.817 -1.906 H20 5VG 50 5VG H21 H21 H 0 1 N N N -14.739 -59.531 21.648 1.679 -1.613 2.079 H21 5VG 51 5VG H22 H22 H 0 1 N N N -15.324 -57.335 18.864 0.153 0.923 -0.930 H22 5VG 52 5VG H23 H23 H 0 1 N N N -11.128 -56.665 17.009 -2.783 -0.302 2.152 H23 5VG 53 5VG H24 H24 H 0 1 N N N -10.486 -55.008 15.133 -5.087 0.629 2.730 H24 5VG 54 5VG H25 H25 H 0 1 N N N -11.706 -62.911 16.020 6.605 4.452 1.456 H25 5VG 55 # 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 5VG N28 C02 DOUB N N 1 5VG C26 C27 DOUB Y N 2 5VG C26 C24 SING Y N 3 5VG C27 C20 SING Y N 4 5VG N03 C02 SING N N 5 5VG N03 C04 SING N N 6 5VG CL25 C24 SING N N 7 5VG C02 N01 SING N N 8 5VG C24 C22 DOUB Y N 9 5VG C20 N19 SING N N 10 5VG C20 C21 DOUB Y N 11 5VG C04 C05 SING N N 12 5VG N19 C17 SING N N 13 5VG C05 C06 SING N N 14 5VG C05 C13 SING N N 15 5VG O16 C15 DOUB N N 16 5VG C22 C21 SING Y N 17 5VG C22 F23 SING N N 18 5VG C17 C15 SING N N 19 5VG C17 O18 DOUB N N 20 5VG C06 C07 SING N N 21 5VG C15 N14 SING N N 22 5VG N14 C13 SING N N 23 5VG C13 C12 SING N N 24 5VG C07 C12 DOUB Y N 25 5VG C07 C08 SING Y N 26 5VG C12 C11 SING Y N 27 5VG C08 C09 DOUB Y N 28 5VG C11 C10 DOUB Y N 29 5VG C09 C10 SING Y N 30 5VG C09 C00 SING N N 31 5VG C00 N SING N N 32 5VG N C SING N N 33 5VG C10 H1 SING N N 34 5VG C13 H2 SING N N 35 5VG C21 H3 SING N N 36 5VG C26 H4 SING N N 37 5VG N H5 SING N N 38 5VG C H7 SING N N 39 5VG C H8 SING N N 40 5VG C H9 SING N N 41 5VG C00 H10 SING N N 42 5VG C00 H11 SING N N 43 5VG N01 H12 SING N N 44 5VG N01 H13 SING N N 45 5VG N03 H14 SING N N 46 5VG C04 H15 SING N N 47 5VG C04 H16 SING N N 48 5VG C05 H17 SING N N 49 5VG C06 H18 SING N N 50 5VG C06 H19 SING N N 51 5VG C08 H20 SING N N 52 5VG C11 H21 SING N N 53 5VG N14 H22 SING N N 54 5VG N19 H23 SING N N 55 5VG C27 H24 SING N N 56 5VG N28 H25 SING N N 57 # 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 5VG InChI InChI 1.03 "InChI=1S/C21H24ClFN6O2/c1-26-9-11-2-4-15-12(6-11)7-13(10-27-21(24)25)18(15)29-20(31)19(30)28-14-3-5-16(22)17(23)8-14/h2-6,8,13,18,26H,7,9-10H2,1H3,(H,28,30)(H,29,31)(H4,24,25,27)/t13-,18-/m1/s1" 5VG InChIKey InChI 1.03 ZUJVWZRAMJMXLF-FZKQIMNGSA-N 5VG SMILES_CANONICAL CACTVS 3.385 "CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)Cc2c1" 5VG SMILES CACTVS 3.385 "CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)Cc2c1" 5VG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(/N)\NC[C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC" 5VG SMILES "OpenEye OEToolkits" 2.0.4 "CNCc1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)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 5VG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5VG "Create component" 2015-12-09 RCSB 5VG "Initial release" 2016-03-30 RCSB #