data_HGJ # _chem_comp.id HGJ _chem_comp.name "2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-29 _chem_comp.pdbx_modified_date 2018-11-02 _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 432.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HGJ _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 6DXG _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 HGJ C18 C1 C 0 1 Y N N -1.671 31.584 -14.943 3.613 -0.272 0.479 C18 HGJ 1 HGJ C17 C2 C 0 1 Y N N -2.533 32.492 -14.307 4.687 0.563 0.355 C17 HGJ 2 HGJ C16 C3 C 0 1 Y N N -3.697 32.066 -13.656 4.498 1.933 0.133 C16 HGJ 3 HGJ C15 C4 C 0 1 Y N N -4.031 30.708 -13.623 3.211 2.456 0.037 C15 HGJ 4 HGJ C14 C5 C 0 1 Y N N -3.182 29.786 -14.261 2.114 1.606 0.164 C14 HGJ 5 HGJ C12 C6 C 0 1 Y N N -2.209 28.064 -15.069 0.154 0.664 0.298 C12 HGJ 6 HGJ C01 C7 C 0 1 N N N 1.323 24.905 -15.848 -4.023 3.757 -1.940 C01 HGJ 7 HGJ C02 C8 C 0 1 N N N 0.224 24.543 -14.879 -4.167 3.727 -0.417 C02 HGJ 8 HGJ C05 C9 C 0 1 Y N N -2.072 22.288 -16.518 -5.521 0.614 0.619 C05 HGJ 9 HGJ C06 C10 C 0 1 N N N -2.223 20.949 -17.089 -6.679 -0.289 0.955 C06 HGJ 10 HGJ C07 C11 C 0 1 Y N N -2.932 23.354 -16.387 -4.169 0.265 0.654 C07 HGJ 11 HGJ C08 C12 C 0 1 Y N N -2.182 24.364 -15.754 -3.486 1.405 0.264 C08 HGJ 12 HGJ C09 C13 C 0 1 N N N -2.733 25.700 -15.386 -2.029 1.561 0.137 C09 HGJ 13 HGJ C19 C14 C 0 1 Y N N -2.025 30.244 -14.897 2.322 0.233 0.387 C19 HGJ 14 HGJ C21 C15 C 0 1 N N N -0.219 29.061 -16.202 0.769 -1.754 0.693 C21 HGJ 15 HGJ C22 C16 C 0 1 N N R 1.149 28.913 -15.549 0.678 -2.476 -0.653 C22 HGJ 16 HGJ C24 C17 C 0 1 Y N N 2.233 28.971 -16.614 0.495 -3.954 -0.418 C24 HGJ 17 HGJ C25 C18 C 0 1 Y N N 2.904 27.821 -17.047 1.592 -4.795 -0.415 C25 HGJ 18 HGJ C26 C19 C 0 1 Y N N 3.893 27.920 -18.041 1.423 -6.150 -0.200 C26 HGJ 19 HGJ C27 C20 C 0 1 Y N N 4.194 29.165 -18.598 0.157 -6.664 0.011 C27 HGJ 20 HGJ C28 C21 C 0 1 Y N N 3.524 30.307 -18.174 -0.940 -5.823 0.008 C28 HGJ 21 HGJ C29 C22 C 0 1 Y N N 2.537 30.206 -17.190 -0.771 -4.467 -0.201 C29 HGJ 22 HGJ C30 C23 C 0 1 N N N -4.559 33.041 -12.978 5.668 2.825 0.001 C30 HGJ 23 HGJ N03 N1 N 0 1 Y N N -0.923 23.959 -15.511 -4.437 2.356 0.022 N03 HGJ 24 HGJ N04 N2 N 0 1 Y N N -0.900 22.704 -15.982 -5.603 1.863 0.237 N04 HGJ 25 HGJ N11 N3 N 0 1 N N N -1.871 26.775 -15.406 -1.219 0.498 0.314 N11 HGJ 26 HGJ N13 N4 N 0 1 Y N N -3.283 28.421 -14.380 0.770 1.805 0.120 N13 HGJ 27 HGJ N20 N5 N 0 1 Y N N -1.421 29.116 -15.390 1.067 -0.337 0.467 N20 HGJ 28 HGJ N31 N6 N 0 1 N N N -5.580 32.556 -12.152 6.914 2.321 0.094 N31 HGJ 29 HGJ O10 O1 O 0 1 N N N -3.920 25.871 -15.102 -1.555 2.649 -0.129 O10 HGJ 30 HGJ O23 O2 O 0 1 N N N 1.319 29.999 -14.641 -0.435 -1.969 -1.391 O23 HGJ 31 HGJ O32 O3 O 0 1 N N N -4.388 34.269 -13.106 5.506 4.015 -0.191 O32 HGJ 32 HGJ H45 H1 H 0 1 N N N -0.774 31.914 -15.445 3.769 -1.327 0.646 H45 HGJ 33 HGJ H44 H2 H 0 1 N N N -2.292 33.545 -14.320 5.688 0.164 0.428 H44 HGJ 34 HGJ H43 H3 H 0 1 N N N -4.925 30.374 -13.117 3.065 3.512 -0.133 H43 HGJ 35 HGJ H34 H4 H 0 1 N N N 2.167 25.346 -15.298 -3.822 4.777 -2.266 H34 HGJ 36 HGJ H35 H5 H 0 1 N N N 1.661 24.000 -16.374 -3.197 3.111 -2.239 H35 HGJ 37 HGJ H33 H6 H 0 1 N N N 0.942 25.633 -16.579 -4.946 3.403 -2.399 H33 HGJ 38 HGJ H36 H7 H 0 1 N N N 0.625 23.823 -14.150 -3.244 4.080 0.043 H36 HGJ 39 HGJ H37 H8 H 0 1 N N N -0.094 25.457 -14.355 -4.992 4.373 -0.117 H37 HGJ 40 HGJ H39 H9 H 0 1 N N N -1.273 20.402 -17.000 -6.906 -0.208 2.018 H39 HGJ 41 HGJ H38 H10 H 0 1 N N N -3.011 20.406 -16.546 -7.552 0.007 0.373 H38 HGJ 42 HGJ H40 H11 H 0 1 N N N -2.499 21.032 -18.150 -6.417 -1.320 0.717 H40 HGJ 43 HGJ H41 H12 H 0 1 N N N -3.964 23.405 -16.703 -3.746 -0.690 0.926 H41 HGJ 44 HGJ H46 H13 H 0 1 N N N -0.190 29.993 -16.786 -0.180 -1.846 1.220 H46 HGJ 45 HGJ H47 H14 H 0 1 N N N -0.337 28.205 -16.883 1.562 -2.201 1.292 H47 HGJ 46 HGJ H48 H15 H 0 1 N N N 1.202 27.949 -15.022 1.595 -2.309 -1.218 H48 HGJ 47 HGJ H50 H16 H 0 1 N N N 2.662 26.860 -16.618 2.580 -4.393 -0.580 H50 HGJ 48 HGJ H51 H17 H 0 1 N N N 4.418 27.037 -18.373 2.280 -6.807 -0.198 H51 HGJ 49 HGJ H52 H18 H 0 1 N N N 4.952 29.241 -19.363 0.025 -7.723 0.174 H52 HGJ 50 HGJ H53 H19 H 0 1 N N N 3.765 31.268 -18.603 -1.929 -6.225 0.173 H53 HGJ 51 HGJ H54 H20 H 0 1 N N N 2.005 31.091 -16.872 -1.628 -3.810 -0.204 H54 HGJ 52 HGJ H42 H21 H 0 1 N N N -0.927 26.604 -15.687 -1.600 -0.383 0.453 H42 HGJ 53 HGJ H55 H22 H 0 1 N N N -6.174 33.195 -11.663 7.043 1.372 0.248 H55 HGJ 54 HGJ H56 H23 H 0 1 N N N -5.715 31.570 -12.051 7.682 2.907 0.007 H56 HGJ 55 HGJ H49 H24 H 0 1 N N N 0.643 29.964 -13.975 -1.287 -2.084 -0.948 H49 HGJ 56 # 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 HGJ C27 C28 DOUB Y N 1 HGJ C27 C26 SING Y N 2 HGJ C28 C29 SING Y N 3 HGJ C26 C25 DOUB Y N 4 HGJ C29 C24 DOUB Y N 5 HGJ C06 C05 SING N N 6 HGJ C25 C24 SING Y N 7 HGJ C24 C22 SING N N 8 HGJ C05 C07 SING Y N 9 HGJ C05 N04 DOUB Y N 10 HGJ C07 C08 DOUB Y N 11 HGJ C21 C22 SING N N 12 HGJ C21 N20 SING N N 13 HGJ N04 N03 SING Y N 14 HGJ C01 C02 SING N N 15 HGJ C08 N03 SING Y N 16 HGJ C08 C09 SING N N 17 HGJ C22 O23 SING N N 18 HGJ N03 C02 SING N N 19 HGJ N11 C09 SING N N 20 HGJ N11 C12 SING N N 21 HGJ N20 C12 SING Y N 22 HGJ N20 C19 SING Y N 23 HGJ C09 O10 DOUB N N 24 HGJ C12 N13 DOUB Y N 25 HGJ C18 C19 DOUB Y N 26 HGJ C18 C17 SING Y N 27 HGJ C19 C14 SING Y N 28 HGJ N13 C14 SING Y N 29 HGJ C17 C16 DOUB Y N 30 HGJ C14 C15 DOUB Y N 31 HGJ C16 C15 SING Y N 32 HGJ C16 C30 SING N N 33 HGJ O32 C30 DOUB N N 34 HGJ C30 N31 SING N N 35 HGJ C18 H45 SING N N 36 HGJ C17 H44 SING N N 37 HGJ C15 H43 SING N N 38 HGJ C01 H34 SING N N 39 HGJ C01 H35 SING N N 40 HGJ C01 H33 SING N N 41 HGJ C02 H36 SING N N 42 HGJ C02 H37 SING N N 43 HGJ C06 H39 SING N N 44 HGJ C06 H38 SING N N 45 HGJ C06 H40 SING N N 46 HGJ C07 H41 SING N N 47 HGJ C21 H46 SING N N 48 HGJ C21 H47 SING N N 49 HGJ C22 H48 SING N N 50 HGJ C25 H50 SING N N 51 HGJ C26 H51 SING N N 52 HGJ C27 H52 SING N N 53 HGJ C28 H53 SING N N 54 HGJ C29 H54 SING N N 55 HGJ N11 H42 SING N N 56 HGJ N31 H55 SING N N 57 HGJ N31 H56 SING N N 58 HGJ O23 H49 SING N N 59 # 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 HGJ SMILES ACDLabs 12.01 "c1c3c(cc(c1)C(N)=O)nc(NC(c2cc(nn2CC)C)=O)n3CC(O)c4ccccc4" HGJ InChI InChI 1.03 "InChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/t20-/m0/s1" HGJ InChIKey InChI 1.03 NMXJYHHOVIHSBO-FQEVSTJZSA-N HGJ SMILES_CANONICAL CACTVS 3.385 "CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[C@H](O)c4ccccc4)C(N)=O" HGJ SMILES CACTVS 3.385 "CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[CH](O)c4ccccc4)C(N)=O" HGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2C[C@@H](c4ccccc4)O)C(=O)N" HGJ SMILES "OpenEye OEToolkits" 2.0.6 "CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CC(c4ccccc4)O)C(=O)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 HGJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide" HGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-1-[(2~{R})-2-oxidanyl-2-phenyl-ethyl]benzimidazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HGJ "Create component" 2018-06-29 RCSB HGJ "Initial release" 2018-11-07 RCSB #