data_HLM # _chem_comp.id HLM _chem_comp.name "N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-11 _chem_comp.pdbx_modified_date 2019-03-08 _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 356.849 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HLM _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 6E1Y _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 HLM C10 C1 C 0 1 Y N N -4.366 -3.697 6.684 -2.779 0.861 -0.766 C10 HLM 1 HLM N12 N1 N 0 1 N N N -2.941 -3.796 4.826 -4.804 0.301 0.449 N12 HLM 2 HLM C13 C2 C 0 1 N N N -1.663 -3.248 4.592 -6.131 -0.026 0.592 C13 HLM 3 HLM C15 C3 C 0 1 N N N 0.169 -1.825 4.580 -8.280 -0.510 0.057 C15 HLM 4 HLM C20 C4 C 0 1 Y N N -0.280 -2.504 13.294 4.795 -2.024 0.935 C20 HLM 5 HLM C21 C5 C 0 1 Y N N 1.231 -2.350 13.171 5.935 -1.589 1.584 C21 HLM 6 HLM C22 C6 C 0 1 Y N N 2.000 -3.298 12.258 6.376 -0.290 1.412 C22 HLM 7 HLM C01 C7 C 0 1 N N N -3.156 -4.369 13.924 3.207 -1.992 -2.052 C01 HLM 8 HLM C02 C8 C 0 1 N N S -2.533 -3.711 12.711 2.859 -1.640 -0.605 C02 HLM 9 HLM C04 C9 C 0 1 N N N -3.141 -3.512 10.331 0.542 -0.892 -0.691 C04 HLM 10 HLM C06 C10 C 0 1 Y N N -3.975 -3.956 9.179 -0.478 0.178 -0.675 C06 HLM 11 HLM C07 C11 C 0 1 Y N N -4.993 -5.069 9.253 -0.091 1.514 -0.556 C07 HLM 12 HLM C08 C12 C 0 1 Y N N -5.744 -5.455 7.986 -1.048 2.507 -0.542 C08 HLM 13 HLM C09 C13 C 0 1 Y N N -5.410 -4.784 6.678 -2.389 2.182 -0.647 C09 HLM 14 HLM C11 C14 C 0 1 N N N -4.012 -2.989 5.406 -4.241 0.517 -0.886 C11 HLM 15 HLM C16 C15 C 0 1 N N N 0.529 -3.064 3.839 -8.135 -0.571 1.591 C16 HLM 16 HLM C18 C16 C 0 1 Y N N -3.675 -3.260 7.916 -1.832 -0.143 -0.781 C18 HLM 17 HLM C19 C17 C 0 1 Y N N -1.010 -3.656 12.603 4.099 -1.163 0.108 C19 HLM 18 HLM C23 C18 C 0 1 Y N N 1.272 -4.426 11.530 5.677 0.574 0.588 C23 HLM 19 HLM C25 C19 C 0 1 Y N N -0.230 -4.629 11.724 4.539 0.136 -0.066 C25 HLM 20 HLM N03 N2 N 0 1 N N N -2.985 -4.370 11.455 1.849 -0.579 -0.589 N03 HLM 21 HLM N14 N3 N 0 1 N N N -1.162 -2.000 5.101 -6.933 -0.159 -0.414 N14 HLM 22 HLM N17 N4 N 0 1 N N N -0.630 -3.901 3.827 -6.716 -0.245 1.809 N17 HLM 23 HLM O05 O1 O 0 1 N N N -2.629 -2.451 10.342 0.201 -2.055 -0.795 O05 HLM 24 HLM CL CL1 CL 0 0 N N N 2.192 -5.522 10.478 6.230 2.205 0.371 CL HLM 25 HLM H121 H1 H 0 0 N N N -3.117 -4.752 4.591 -4.239 0.390 1.233 H121 HLM 26 HLM H152 H4 H 0 0 N N N 0.877 -1.663 5.406 -8.580 -1.482 -0.334 H152 HLM 27 HLM H151 H5 H 0 0 N N N 0.195 -0.961 3.900 -8.998 0.256 -0.233 H151 HLM 28 HLM H201 H6 H 0 0 N N N -0.843 -1.790 13.877 4.450 -3.038 1.071 H201 HLM 29 HLM H211 H7 H 0 0 N N N 1.750 -1.580 13.723 6.481 -2.263 2.227 H211 HLM 30 HLM H221 H8 H 0 0 N N N 3.064 -3.171 12.125 7.266 0.049 1.920 H221 HLM 31 HLM H011 H9 H 0 0 N N N -2.806 -3.864 14.836 3.599 -1.109 -2.557 H011 HLM 32 HLM H013 H10 H 0 0 N N N -4.252 -4.293 13.860 3.959 -2.781 -2.064 H013 HLM 33 HLM H012 H11 H 0 0 N N N -2.863 -5.429 13.957 2.310 -2.337 -2.568 H012 HLM 34 HLM H021 H12 H 0 0 N N N -2.894 -2.672 12.686 2.467 -2.523 -0.100 H021 HLM 35 HLM H071 H13 H 0 0 N N N -5.184 -5.580 10.185 0.955 1.769 -0.473 H071 HLM 36 HLM H081 H14 H 0 0 N N N -6.516 -6.209 8.024 -0.749 3.541 -0.449 H081 HLM 37 HLM H091 H15 H 0 0 N N N -5.905 -5.074 5.763 -3.134 2.964 -0.637 H091 HLM 38 HLM H111 H16 H 0 0 N N N -3.661 -1.967 5.612 -4.769 1.336 -1.375 H111 HLM 39 HLM H112 H17 H 0 0 N N N -4.879 -2.950 4.730 -4.354 -0.392 -1.478 H112 HLM 40 HLM H161 H18 H 0 0 N N N 1.360 -3.578 4.345 -8.777 0.170 2.067 H161 HLM 41 HLM H162 H19 H 0 0 N N N 0.825 -2.815 2.809 -8.363 -1.571 1.960 H162 HLM 42 HLM H181 H20 H 0 0 N N N -2.965 -2.447 7.890 -2.138 -1.174 -0.873 H181 HLM 43 HLM H251 H21 H 0 0 N N N -0.735 -5.454 11.243 3.992 0.810 -0.709 H251 HLM 44 HLM H031 H22 H 0 0 N N N -3.167 -5.352 11.405 2.120 0.348 -0.506 H031 HLM 45 HLM H171 H25 H 0 0 N N N -0.710 -4.786 3.368 -6.271 -0.192 2.670 H171 HLM 46 # # 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 HLM N17 C16 SING N N 1 HLM N17 C13 SING N N 2 HLM C16 C15 SING N N 3 HLM C15 N14 SING N N 4 HLM C13 N12 SING N N 5 HLM C13 N14 DOUB N N 6 HLM N12 C11 SING N N 7 HLM C11 C10 SING N N 8 HLM C09 C10 DOUB Y N 9 HLM C09 C08 SING Y N 10 HLM C10 C18 SING Y N 11 HLM C18 C06 DOUB Y N 12 HLM C08 C07 DOUB Y N 13 HLM C06 C07 SING Y N 14 HLM C06 C04 SING N N 15 HLM C04 O05 DOUB N N 16 HLM C04 N03 SING N N 17 HLM CL C23 SING N N 18 HLM N03 C02 SING N N 19 HLM C23 C25 DOUB Y N 20 HLM C23 C22 SING Y N 21 HLM C25 C19 SING Y N 22 HLM C22 C21 DOUB Y N 23 HLM C19 C02 SING N N 24 HLM C19 C20 DOUB Y N 25 HLM C02 C01 SING N N 26 HLM C21 C20 SING Y N 27 HLM N12 H121 SING N N 28 HLM C15 H152 SING N N 29 HLM C15 H151 SING N N 30 HLM C20 H201 SING N N 31 HLM C21 H211 SING N N 32 HLM C22 H221 SING N N 33 HLM C01 H011 SING N N 34 HLM C01 H013 SING N N 35 HLM C01 H012 SING N N 36 HLM C02 H021 SING N N 37 HLM C07 H071 SING N N 38 HLM C08 H081 SING N N 39 HLM C09 H091 SING N N 40 HLM C11 H111 SING N N 41 HLM C11 H112 SING N N 42 HLM C16 H161 SING N N 43 HLM C16 H162 SING N N 44 HLM C18 H181 SING N N 45 HLM C25 H251 SING N N 46 HLM N03 H031 SING N N 47 HLM N17 H171 SING N N 48 # # 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 HLM SMILES ACDLabs 12.01 "c2(cc(C(=O)NC(C)c1cccc(c1)Cl)ccc2)CNC3=NCCN3" HLM InChI InChI 1.03 "InChI=1S/C19H21ClN4O/c1-13(15-5-3-7-17(20)11-15)24-18(25)16-6-2-4-14(10-16)12-23-19-21-8-9-22-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,25)(H2,21,22,23)/t13-/m0/s1" HLM InChIKey InChI 1.03 ZHGJIKXLESXIHK-ZDUSSCGKSA-N HLM SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1cccc(CNC2=NCCN2)c1)c3cccc(Cl)c3" HLM SMILES CACTVS 3.385 "C[CH](NC(=O)c1cccc(CNC2=NCCN2)c1)c3cccc(Cl)c3" HLM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1cccc(c1)Cl)NC(=O)c2cccc(c2)CNC3=NCCN3" HLM SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1cccc(c1)Cl)NC(=O)c2cccc(c2)CNC3=NCCN3" # # 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 HLM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide" HLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-1-(3-chlorophenyl)ethyl]-3-[(4,5-dihydro-1~{H}-imidazol-2-ylamino)methyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HLM "Create component" 2018-07-11 RCSB HLM "Initial release" 2019-03-13 RCSB ##