data_HHM # _chem_comp.id HHM _chem_comp.name "N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-02 _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 360.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HHM _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 6DYA _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 HHM C21 C1 C 0 1 Y N N 16.822 18.260 27.821 5.029 0.884 -0.007 C21 HHM 1 HHM C11 C2 C 0 1 Y N N 14.589 18.871 26.551 3.030 -0.085 0.891 C11 HHM 2 HHM C22 C3 C 0 1 Y N N 15.371 18.735 27.851 3.820 1.024 0.652 C22 HHM 3 HHM C01 C4 C 0 1 Y N N 9.678 16.637 22.500 -2.401 1.011 -2.218 C01 HHM 4 HHM C02 C5 C 0 1 Y N N 9.708 17.177 21.074 -3.705 1.184 -1.788 C02 HHM 5 HHM C03 C6 C 0 1 Y N N 10.498 18.440 20.744 -4.008 1.130 -0.440 C03 HHM 6 HHM C04 C7 C 0 1 Y N N 11.256 19.174 21.842 -3.011 0.901 0.486 C04 HHM 7 HHM C05 C8 C 0 1 Y N N 11.227 18.628 23.266 -1.694 0.725 0.060 C05 HHM 8 HHM C06 C9 C 0 1 Y N N 10.440 17.366 23.600 -1.395 0.782 -1.303 C06 HHM 9 HHM C07 C10 C 0 1 N N N 11.995 19.352 24.363 -0.621 0.481 1.046 C07 HHM 10 HHM N08 N1 N 0 1 N N N 12.411 18.633 25.551 0.650 0.311 0.631 N08 HHM 11 HHM O09 O1 O 0 1 N N N 12.253 20.499 24.239 -0.884 0.433 2.232 O09 HHM 12 HHM C10 C11 C 0 1 N N N 13.142 19.342 26.582 1.714 0.069 1.609 C10 HHM 13 HHM C12 C12 C 0 1 N N N 10.519 18.976 19.315 -5.431 1.321 0.019 C12 HHM 14 HHM N13 N2 N 0 1 Y N N 11.755 18.593 18.654 -6.108 0.023 0.065 N13 HHM 15 HHM C14 C13 C 0 1 Y N N 12.784 19.376 18.422 -6.163 -0.827 1.136 C14 HHM 16 HHM C15 C14 C 0 1 Y N N 13.731 18.641 17.780 -6.881 -1.898 0.747 C15 HHM 17 HHM N16 N3 N 0 1 Y N N 13.270 17.423 17.629 -7.253 -1.708 -0.527 N16 HHM 18 HHM C17 C15 C 0 1 Y N N 12.041 17.376 18.166 -6.799 -0.556 -0.941 C17 HHM 19 HHM C18 C16 C 0 1 Y N N 15.247 18.534 25.219 3.447 -1.334 0.473 C18 HHM 20 HHM C19 C17 C 0 1 Y N N 16.697 18.058 25.185 4.650 -1.474 -0.196 C19 HHM 21 HHM C20 C18 C 0 1 Y N N 17.487 17.921 26.487 5.444 -0.366 -0.431 C20 HHM 22 HHM CL2 CL1 CL 0 0 N N N 17.741 18.102 29.340 6.021 2.276 -0.308 CL2 HHM 23 HHM CL1 CL2 CL 0 0 N N N 17.473 17.661 23.631 5.174 -3.044 -0.721 CL1 HHM 24 HHM H1 H1 H 0 1 N N N 14.900 18.974 28.793 3.494 2.000 0.979 H1 HHM 25 HHM H2 H2 H 0 1 N N N 9.119 15.742 22.729 -2.171 1.050 -3.272 H2 HHM 26 HHM H3 H3 H 0 1 N N N 9.167 16.663 20.293 -4.489 1.363 -2.509 H3 HHM 27 HHM H4 H4 H 0 1 N N N 11.809 20.073 21.614 -3.249 0.859 1.539 H4 HHM 28 HHM H5 H5 H 0 1 N N N 10.423 16.990 24.612 -0.378 0.642 -1.639 H5 HHM 29 HHM H6 H6 H 0 1 N N N 12.197 17.662 25.658 0.861 0.350 -0.315 H6 HHM 30 HHM H7 H7 H 0 1 N N N 13.099 20.424 26.391 1.495 -0.842 2.166 H7 HHM 31 HHM H8 H8 H 0 1 N N N 12.701 19.125 27.566 1.773 0.911 2.299 H8 HHM 32 HHM H9 H9 H 0 1 N N N 10.444 20.073 19.337 -5.435 1.768 1.013 H9 HHM 33 HHM H10 H10 H 0 1 N N N 9.666 18.561 18.759 -5.952 1.979 -0.677 H10 HHM 34 HHM H11 H11 H 0 1 N N N 12.864 20.418 18.693 -5.717 -0.670 2.107 H11 HHM 35 HHM H12 H12 H 0 1 N N N 14.696 18.999 17.451 -7.115 -2.760 1.354 H12 HHM 36 HHM H13 H13 H 0 1 N N N 11.396 16.511 18.200 -6.945 -0.139 -1.926 H13 HHM 37 HHM H14 H14 H 0 1 N N N 14.688 18.632 24.300 2.830 -2.200 0.660 H14 HHM 38 HHM H15 H15 H 0 1 N N N 18.513 17.585 26.464 6.387 -0.476 -0.946 H15 HHM 39 # # 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 HHM N16 C15 SING Y N 1 HHM N16 C17 DOUB Y N 2 HHM C15 C14 DOUB Y N 3 HHM C17 N13 SING Y N 4 HHM C14 N13 SING Y N 5 HHM N13 C12 SING N N 6 HHM C12 C03 SING N N 7 HHM C03 C02 DOUB Y N 8 HHM C03 C04 SING Y N 9 HHM C02 C01 SING Y N 10 HHM C04 C05 DOUB Y N 11 HHM C01 C06 DOUB Y N 12 HHM C05 C06 SING Y N 13 HHM C05 C07 SING N N 14 HHM CL1 C19 SING N N 15 HHM O09 C07 DOUB N N 16 HHM C07 N08 SING N N 17 HHM C19 C18 DOUB Y N 18 HHM C19 C20 SING Y N 19 HHM C18 C11 SING Y N 20 HHM N08 C10 SING N N 21 HHM C20 C21 DOUB Y N 22 HHM C11 C10 SING N N 23 HHM C11 C22 DOUB Y N 24 HHM C21 C22 SING Y N 25 HHM C21 CL2 SING N N 26 HHM C22 H1 SING N N 27 HHM C01 H2 SING N N 28 HHM C02 H3 SING N N 29 HHM C04 H4 SING N N 30 HHM C06 H5 SING N N 31 HHM N08 H6 SING N N 32 HHM C10 H7 SING N N 33 HHM C10 H8 SING N N 34 HHM C12 H9 SING N N 35 HHM C12 H10 SING N N 36 HHM C14 H11 SING N N 37 HHM C15 H12 SING N N 38 HHM C17 H13 SING N N 39 HHM C18 H14 SING N N 40 HHM C20 H15 SING N N 41 # # 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 HHM SMILES ACDLabs 12.01 "c3(cc(CNC(c1cc(ccc1)Cn2ccnc2)=O)cc(c3)Cl)Cl" HHM InChI InChI 1.03 "InChI=1S/C18H15Cl2N3O/c19-16-7-14(8-17(20)9-16)10-22-18(24)15-3-1-2-13(6-15)11-23-5-4-21-12-23/h1-9,12H,10-11H2,(H,22,24)" HHM InChIKey InChI 1.03 JZXCLJKOXUVFTA-UHFFFAOYSA-N HHM SMILES_CANONICAL CACTVS 3.385 "Clc1cc(Cl)cc(CNC(=O)c2cccc(Cn3ccnc3)c2)c1" HHM SMILES CACTVS 3.385 "Clc1cc(Cl)cc(CNC(=O)c2cccc(Cn3ccnc3)c2)c1" HHM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)NCc2cc(cc(c2)Cl)Cl)Cn3ccnc3" HHM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)NCc2cc(cc(c2)Cl)Cl)Cn3ccnc3" # # 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 HHM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide" HHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[3,5-bis(chloranyl)phenyl]methyl]-3-(imidazol-1-ylmethyl)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 HHM "Create component" 2018-07-02 RCSB HHM "Initial release" 2019-03-13 RCSB ##