data_3HZ # _chem_comp.id 3HZ _chem_comp.name "5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H23 Cl2 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-20 _chem_comp.pdbx_modified_date 2014-11-14 _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 604.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3HZ _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 4R4Q _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 3HZ C10 C10 C 0 1 Y N N 5.040 9.208 22.942 -5.646 -2.997 0.836 C10 3HZ 1 3HZ C13 C13 C 0 1 Y N N 4.612 10.894 24.658 -4.700 -0.877 1.426 C13 3HZ 2 3HZ C15 C15 C 0 1 Y N N 7.820 13.399 24.801 -2.880 1.306 0.258 C15 3HZ 3 3HZ C17 C17 C 0 1 Y N N 10.245 13.649 24.622 -1.332 -0.498 -0.085 C17 3HZ 4 3HZ C21 C21 C 0 1 N N N 12.531 9.545 25.773 1.694 -0.848 -1.849 C21 3HZ 5 3HZ C22 C22 C 0 1 N N N 12.701 9.834 27.258 0.806 -2.059 -1.721 C22 3HZ 6 3HZ C24 C24 C 0 1 N N N 11.952 10.332 23.537 2.566 1.259 -0.993 C24 3HZ 7 3HZ C26 C26 C 0 1 Y N N 14.249 9.938 22.815 4.918 0.570 -1.499 C26 3HZ 8 3HZ C28 C28 C 0 1 Y N N 15.376 11.425 21.231 6.607 0.540 0.208 C28 3HZ 9 3HZ O01 O01 O 0 1 N N N 3.978 17.399 24.987 -8.231 4.209 -0.115 O01 3HZ 10 3HZ C02 C02 C 0 1 N N N 3.664 16.313 24.588 -6.891 4.346 -0.141 C02 3HZ 11 3HZ C03 C03 C 0 1 Y N N 4.642 15.195 24.546 -6.025 3.162 0.016 C03 3HZ 12 3HZ N04 N04 N 0 1 Y N N 4.322 13.994 24.156 -6.427 1.916 0.182 N04 3HZ 13 3HZ N05 N05 N 0 1 Y N N 5.358 13.217 24.214 -5.417 1.129 0.285 N05 3HZ 14 3HZ C06 C06 C 0 1 Y N N 5.293 11.875 23.804 -5.494 -0.257 0.469 C06 3HZ 15 3HZ C07 C07 C 0 1 Y N N 5.797 11.514 22.637 -6.364 -1.015 -0.304 C07 3HZ 16 3HZ C08 C08 C 0 1 Y N N 5.652 10.105 22.182 -6.439 -2.382 -0.119 C08 3HZ 17 3HZ CL0 CL0 CL 0 0 N N N 6.344 9.645 20.659 -7.527 -3.330 -1.084 CL0 3HZ 18 3HZ CL1 CL1 CL 0 0 N N N 4.862 7.547 22.498 -5.736 -4.716 1.061 CL1 3HZ 19 3HZ C12 C12 C 0 1 Y N N 4.508 9.635 24.249 -4.778 -2.244 1.606 C12 3HZ 20 3HZ C14 C14 C 0 1 Y N N 6.433 13.932 24.607 -4.257 1.844 0.188 C14 3HZ 21 3HZ C16 C16 C 0 1 Y N N 8.866 14.156 24.450 -2.619 -0.004 -0.147 C16 3HZ 22 3HZ C18 C18 C 0 1 Y N N 10.449 12.400 25.127 -0.302 0.302 0.377 C18 3HZ 23 3HZ C19 C19 C 0 1 N N N 11.885 11.907 25.335 1.102 -0.242 0.435 C19 3HZ 24 3HZ N20 N20 N 0 1 N N N 12.107 10.580 24.889 1.785 0.031 -0.832 N20 3HZ 25 3HZ O23 O23 O 0 1 N N N 12.734 8.450 25.310 2.326 -0.664 -2.868 O23 3HZ 26 3HZ C25 C25 C 0 1 Y N N 13.153 10.710 22.761 3.991 1.007 -0.570 C25 3HZ 27 3HZ C27 C27 C 0 1 Y N N 15.426 10.311 21.974 6.222 0.332 -1.118 C27 3HZ 28 3HZ C29 C29 C 0 1 Y N N 16.484 11.841 20.364 8.002 0.289 0.623 C29 3HZ 29 3HZ C30 C30 C 0 1 Y N N 17.673 11.212 20.078 8.499 0.454 1.885 C30 3HZ 30 3HZ C31 C31 C 0 1 Y N N 18.331 11.987 19.159 9.853 0.108 1.842 C31 3HZ 31 3HZ C32 C32 C 0 1 Y N N 17.510 13.032 18.913 10.129 -0.258 0.542 C32 3HZ 32 3HZ C33 C33 C 0 1 N N N 17.717 14.167 17.991 11.427 -0.699 0.030 C33 3HZ 33 3HZ O34 O34 O 0 1 N N N 18.674 14.170 17.280 12.385 -0.766 0.777 O34 3HZ 34 3HZ O35 O35 O 0 1 N N N 16.828 15.011 18.042 11.562 -1.030 -1.271 O35 3HZ 35 3HZ O36 O36 O 0 1 Y N N 16.374 12.966 19.621 8.991 -0.146 -0.176 O36 3HZ 36 3HZ C37 C37 C 0 1 Y N N 14.140 12.263 21.160 5.668 0.987 1.140 C37 3HZ 37 3HZ C38 C38 C 0 1 Y N N 13.106 11.919 21.886 4.366 1.215 0.746 C38 3HZ 38 3HZ C39 C39 C 0 1 Y N N 9.288 11.560 25.511 -0.556 1.599 0.785 C39 3HZ 39 3HZ C40 C40 C 0 1 Y N N 8.033 12.015 25.334 -1.837 2.107 0.723 C40 3HZ 40 3HZ C41 C41 C 0 1 Y N N 6.023 15.207 24.863 -4.612 3.151 0.010 C41 3HZ 41 3HZ O42 O42 O 0 1 N N N 2.552 16.083 24.179 -6.396 5.445 -0.293 O42 3HZ 42 3HZ H131 H131 H 0 0 N N N 4.199 11.194 25.610 -4.022 -0.290 2.028 H131 3HZ 43 3HZ H171 H171 H 0 0 N N N 11.087 14.267 24.348 -1.128 -1.510 -0.402 H171 3HZ 44 3HZ H222 H222 H 0 0 N N N 13.020 8.918 27.776 -0.174 -1.838 -2.144 H222 3HZ 45 3HZ H223 H223 H 0 0 N N N 13.463 10.616 27.394 1.253 -2.896 -2.259 H223 3HZ 46 3HZ H221 H221 H 0 0 N N N 11.744 10.178 27.676 0.697 -2.321 -0.669 H221 3HZ 47 3HZ H241 H241 H 0 0 N N N 11.093 10.911 23.166 2.547 1.568 -2.038 H241 3HZ 48 3HZ H242 H242 H 0 0 N N N 11.760 9.259 23.393 2.137 2.047 -0.373 H242 3HZ 49 3HZ H261 H261 H 0 0 N N N 14.280 9.067 23.452 4.618 0.409 -2.524 H261 3HZ 50 3HZ H1 H1 H 0 1 N N N 3.236 17.988 24.920 -8.757 5.013 -0.222 H1 3HZ 51 3HZ H071 H071 H 0 0 N N N 6.310 12.236 22.019 -6.982 -0.535 -1.049 H071 3HZ 52 3HZ H121 H121 H 0 0 N N N 4.024 8.910 24.886 -4.160 -2.726 2.350 H121 3HZ 53 3HZ H161 H161 H 0 0 N N N 8.703 15.141 24.039 -3.422 -0.629 -0.507 H161 3HZ 54 3HZ H192 H192 H 0 0 N N N 12.115 11.954 26.410 1.644 0.237 1.251 H192 3HZ 55 3HZ H191 H191 H 0 0 N N N 12.564 12.575 24.785 1.068 -1.318 0.605 H191 3HZ 56 3HZ H271 H271 H 0 0 N N N 16.309 9.689 21.965 6.943 -0.014 -1.843 H271 3HZ 57 3HZ H301 H301 H 0 0 N N N 18.023 10.281 20.499 7.950 0.789 2.752 H301 3HZ 58 3HZ H311 H311 H 0 0 N N N 19.302 11.802 18.723 10.549 0.124 2.668 H311 3HZ 59 3HZ H2 H2 H 0 1 N N N 17.008 15.700 17.413 12.456 -1.308 -1.515 H2 3HZ 60 3HZ H371 H371 H 0 0 N N N 14.101 13.134 20.523 5.959 1.149 2.167 H371 3HZ 61 3HZ H381 H381 H 0 0 N N N 12.208 12.517 21.851 3.638 1.561 1.465 H381 3HZ 62 3HZ H391 H391 H 0 0 N N N 9.450 10.580 25.934 0.252 2.219 1.144 H391 3HZ 63 3HZ H401 H401 H 0 0 N N N 7.187 11.388 25.574 -2.033 3.123 1.033 H401 3HZ 64 3HZ H411 H411 H 0 0 N N N 6.615 16.035 25.224 -3.953 3.998 -0.109 H411 3HZ 65 # 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 3HZ O34 C33 DOUB N N 1 3HZ C33 O35 SING N N 2 3HZ C33 C32 SING N N 3 3HZ C32 C31 DOUB Y N 4 3HZ C32 O36 SING Y N 5 3HZ C31 C30 SING Y N 6 3HZ O36 C29 SING Y N 7 3HZ C30 C29 DOUB Y N 8 3HZ C29 C28 SING N N 9 3HZ CL0 C08 SING N N 10 3HZ C37 C28 DOUB Y N 11 3HZ C37 C38 SING Y N 12 3HZ C28 C27 SING Y N 13 3HZ C38 C25 DOUB Y N 14 3HZ C27 C26 DOUB Y N 15 3HZ C08 C07 DOUB Y N 16 3HZ C08 C10 SING Y N 17 3HZ CL1 C10 SING N N 18 3HZ C07 C06 SING Y N 19 3HZ C25 C26 SING Y N 20 3HZ C25 C24 SING N N 21 3HZ C10 C12 DOUB Y N 22 3HZ C24 N20 SING N N 23 3HZ C06 N05 SING N N 24 3HZ C06 C13 DOUB Y N 25 3HZ N04 N05 SING Y N 26 3HZ N04 C03 DOUB Y N 27 3HZ O42 C02 DOUB N N 28 3HZ N05 C14 SING Y N 29 3HZ C12 C13 SING Y N 30 3HZ C16 C17 DOUB Y N 31 3HZ C16 C15 SING Y N 32 3HZ C03 C02 SING N N 33 3HZ C03 C41 SING Y N 34 3HZ C02 O01 SING N N 35 3HZ C14 C15 SING N N 36 3HZ C14 C41 DOUB Y N 37 3HZ C17 C18 SING Y N 38 3HZ C15 C40 DOUB Y N 39 3HZ N20 C19 SING N N 40 3HZ N20 C21 SING N N 41 3HZ C18 C19 SING N N 42 3HZ C18 C39 DOUB Y N 43 3HZ O23 C21 DOUB N N 44 3HZ C40 C39 SING Y N 45 3HZ C21 C22 SING N N 46 3HZ C13 H131 SING N N 47 3HZ C17 H171 SING N N 48 3HZ C22 H222 SING N N 49 3HZ C22 H223 SING N N 50 3HZ C22 H221 SING N N 51 3HZ C24 H241 SING N N 52 3HZ C24 H242 SING N N 53 3HZ C26 H261 SING N N 54 3HZ O01 H1 SING N N 55 3HZ C07 H071 SING N N 56 3HZ C12 H121 SING N N 57 3HZ C16 H161 SING N N 58 3HZ C19 H192 SING N N 59 3HZ C19 H191 SING N N 60 3HZ C27 H271 SING N N 61 3HZ C30 H301 SING N N 62 3HZ C31 H311 SING N N 63 3HZ O35 H2 SING N N 64 3HZ C37 H371 SING N N 65 3HZ C38 H381 SING N N 66 3HZ C39 H391 SING N N 67 3HZ C40 H401 SING N N 68 3HZ C41 H411 SING N N 69 # 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 3HZ SMILES ACDLabs 12.01 "O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN(C(=O)C)Cc4ccc(cc4)c5oc(C(=O)O)cc5" 3HZ InChI InChI 1.03 "InChI=1S/C31H23Cl2N3O6/c1-18(37)35(17-20-4-8-22(9-5-20)28-12-13-29(42-28)31(40)41)16-19-2-6-21(7-3-19)27-15-26(30(38)39)34-36(27)23-10-11-24(32)25(33)14-23/h2-15H,16-17H2,1H3,(H,38,39)(H,40,41)" 3HZ InChIKey InChI 1.03 BZWATIDSWCBFFH-UHFFFAOYSA-N 3HZ SMILES_CANONICAL CACTVS 3.385 "CC(=O)N(Cc1ccc(cc1)c2oc(cc2)C(O)=O)Cc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O" 3HZ SMILES CACTVS 3.385 "CC(=O)N(Cc1ccc(cc1)c2oc(cc2)C(O)=O)Cc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O" 3HZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N(Cc1ccc(cc1)c2ccc(o2)C(=O)O)Cc3ccc(cc3)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O" 3HZ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)N(Cc1ccc(cc1)c2ccc(o2)C(=O)O)Cc3ccc(cc3)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O" # 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 3HZ "SYSTEMATIC NAME" ACDLabs 12.01 "5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid" 3HZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[4-[[[4-(5-carboxyfuran-2-yl)phenyl]methyl-ethanoyl-amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3HZ "Create component" 2014-08-20 RCSB 3HZ "Initial release" 2014-11-19 RCSB #