data_97E # _chem_comp.id 97E _chem_comp.name "1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H15 Cl N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-27 _chem_comp.pdbx_modified_date 2017-11-24 _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 490.903 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 97E _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 5NSP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 97E C4 C1 C 0 1 Y N N 8.901 -3.700 19.340 5.305 -0.430 -0.220 C4 97E 1 97E C5 C2 C 0 1 Y N N 9.776 -4.014 18.277 6.480 -1.034 -0.682 C5 97E 2 97E C6 C3 C 0 1 Y N N 11.130 -3.596 18.316 7.680 -0.379 -0.472 C6 97E 3 97E N1 N1 N 0 1 Y N N 11.657 -2.837 19.399 7.677 0.789 0.154 N1 97E 4 97E N3 N2 N 0 1 Y N N 9.407 -2.935 20.366 5.387 0.749 0.396 N3 97E 5 97E OBA O1 O 0 1 N N N -0.668 -5.530 21.025 -4.094 -3.306 1.311 OBA 97E 6 97E CAZ C4 C 0 1 N N N -0.307 -5.977 22.102 -4.501 -2.242 0.886 CAZ 97E 7 97E NBB N3 N 0 1 N N N -1.147 -6.421 23.009 -5.786 -1.839 0.905 NBB 97E 8 97E CBC C5 C 0 1 Y N N -0.428 -6.809 24.044 -5.856 -0.571 0.332 CBC 97E 9 97E CBH C6 C 0 1 Y N N -0.800 -7.334 25.227 -6.900 0.305 0.095 CBH 97E 10 97E CBG C7 C 0 1 Y N N 0.179 -7.662 26.170 -6.646 1.536 -0.511 CBG 97E 11 97E CBI C8 C 0 1 N N N -0.157 -8.217 27.408 -7.722 2.448 -0.759 CBI 97E 12 97E NBJ N4 N 0 1 N N N -0.413 -8.658 28.398 -8.576 3.171 -0.956 NBJ 97E 13 97E CBF C9 C 0 1 Y N N 1.525 -7.427 25.877 -5.340 1.879 -0.877 CBF 97E 14 97E CBE C10 C 0 1 Y N N 1.841 -6.876 24.634 -4.304 1.005 -0.639 CBE 97E 15 97E CBD C11 C 0 1 Y N N 0.874 -6.584 23.742 -4.553 -0.222 -0.036 CBD 97E 16 97E NAY N5 N 0 1 N N N 0.948 -6.059 22.517 -3.734 -1.285 0.330 NAY 97E 17 97E CAV C12 C 0 1 Y N N 2.067 -5.707 21.869 -2.349 -1.351 0.148 CAV 97E 18 97E CAW C13 C 0 1 Y N N 2.773 -6.662 21.139 -1.809 -2.267 -0.748 CAW 97E 19 97E CAX C14 C 0 1 Y N N 3.954 -6.349 20.448 -0.446 -2.331 -0.933 CAX 97E 20 97E CAU C15 C 0 1 Y N N 2.570 -4.414 21.914 -1.515 -0.496 0.860 CAU 97E 21 97E CAT C16 C 0 1 Y N N 3.748 -4.107 21.226 -0.150 -0.558 0.683 CAT 97E 22 97E CAS C17 C 0 1 Y N N 4.464 -5.055 20.490 0.395 -1.474 -0.219 CAS 97E 23 97E CAI C18 C 0 1 Y N N 5.589 -4.619 19.873 1.858 -1.540 -0.415 CAI 97E 24 97E NAJ N6 N 0 1 Y N N 5.578 -4.032 18.678 2.525 -2.511 -1.006 NAJ 97E 25 97E NAK N7 N 0 1 Y N N 6.696 -3.699 18.394 3.782 -2.243 -1.007 NAK 97E 26 97E CAL C19 C 0 1 Y N N 7.567 -4.023 19.363 3.996 -1.085 -0.418 CAL 97E 27 97E C2 C20 C 0 1 Y N N 10.768 -2.516 20.437 6.553 1.332 0.577 C2 97E 28 97E NAH N8 N 0 1 Y N N 6.853 -4.589 20.356 2.773 -0.601 -0.022 NAH 97E 29 97E CAC C21 C 0 1 Y N N 7.325 -5.095 21.506 2.516 0.606 0.642 CAC 97E 30 97E CAB C22 C 0 1 Y N N 7.894 -6.383 21.476 2.266 1.762 -0.087 CAB 97E 31 97E CLA CL1 CL 0 0 N N N 7.986 -7.310 19.965 2.271 1.713 -1.823 CLA 97E 32 97E CAG C23 C 0 1 Y N N 8.407 -6.960 22.642 2.012 2.951 0.571 CAG 97E 33 97E CAF C24 C 0 1 Y N N 8.348 -6.258 23.842 2.008 2.990 1.953 CAF 97E 34 97E CAE C25 C 0 1 Y N N 7.786 -4.977 23.876 2.257 1.840 2.681 CAE 97E 35 97E CAD C26 C 0 1 Y N N 7.273 -4.394 22.714 2.506 0.648 2.030 CAD 97E 36 97E H1 H1 H 0 1 N N N 9.412 -4.576 17.430 6.451 -1.987 -1.189 H1 97E 37 97E H2 H2 H 0 1 N N N 11.783 -3.862 17.498 8.607 -0.814 -0.813 H2 97E 38 97E H3 H3 H 0 1 N N N -2.143 -6.458 22.930 -6.534 -2.346 1.257 H3 97E 39 97E H4 H4 H 0 1 N N N -1.845 -7.500 25.445 -7.907 0.037 0.379 H4 97E 40 97E H5 H5 H 0 1 N N N 2.299 -7.665 26.592 -5.144 2.832 -1.347 H5 97E 41 97E H6 H6 H 0 1 N N N 2.873 -6.681 24.384 -3.296 1.272 -0.923 H6 97E 42 97E H7 H7 H 0 1 N N N 2.399 -7.675 21.104 -2.460 -2.930 -1.299 H7 97E 43 97E H8 H8 H 0 1 N N N 4.467 -7.113 19.883 -0.027 -3.044 -1.628 H8 97E 44 97E H9 H9 H 0 1 N N N 2.055 -3.650 22.477 -1.937 0.218 1.552 H9 97E 45 97E H10 H10 H 0 1 N N N 4.120 -3.094 21.265 0.498 0.106 1.237 H10 97E 46 97E H11 H11 H 0 1 N N N 11.115 -1.951 21.290 6.589 2.286 1.084 H11 97E 47 97E H12 H12 H 0 1 N N N 8.847 -7.946 22.611 1.818 3.850 0.005 H12 97E 48 97E H13 H13 H 0 1 N N N 8.736 -6.702 24.747 1.809 3.920 2.465 H13 97E 49 97E H14 H14 H 0 1 N N N 7.748 -4.434 24.809 2.253 1.875 3.760 H14 97E 50 97E H15 H15 H 0 1 N N N 6.838 -3.406 22.749 2.695 -0.249 2.599 H15 97E 51 # 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 97E C5 C6 DOUB Y N 1 97E C5 C4 SING Y N 2 97E C6 N1 SING Y N 3 97E NAK NAJ SING Y N 4 97E NAK CAL DOUB Y N 5 97E NAJ CAI DOUB Y N 6 97E C4 CAL SING N N 7 97E C4 N3 DOUB Y N 8 97E CAL NAH SING Y N 9 97E N1 C2 DOUB Y N 10 97E CAI NAH SING Y N 11 97E CAI CAS SING N N 12 97E CLA CAB SING N N 13 97E NAH CAC SING N N 14 97E N3 C2 SING Y N 15 97E CAX CAS DOUB Y N 16 97E CAX CAW SING Y N 17 97E CAS CAT SING Y N 18 97E OBA CAZ DOUB N N 19 97E CAW CAV DOUB Y N 20 97E CAT CAU DOUB Y N 21 97E CAB CAC DOUB Y N 22 97E CAB CAG SING Y N 23 97E CAC CAD SING Y N 24 97E CAV CAU SING Y N 25 97E CAV NAY SING N N 26 97E CAZ NAY SING N N 27 97E CAZ NBB SING N N 28 97E NAY CBD SING N N 29 97E CAG CAF DOUB Y N 30 97E CAD CAE DOUB Y N 31 97E NBB CBC SING N N 32 97E CBD CBC DOUB Y N 33 97E CBD CBE SING Y N 34 97E CAF CAE SING Y N 35 97E CBC CBH SING Y N 36 97E CBE CBF DOUB Y N 37 97E CBH CBG DOUB Y N 38 97E CBF CBG SING Y N 39 97E CBG CBI SING N N 40 97E CBI NBJ TRIP N N 41 97E C5 H1 SING N N 42 97E C6 H2 SING N N 43 97E NBB H3 SING N N 44 97E CBH H4 SING N N 45 97E CBF H5 SING N N 46 97E CBE H6 SING N N 47 97E CAW H7 SING N N 48 97E CAX H8 SING N N 49 97E CAU H9 SING N N 50 97E CAT H10 SING N N 51 97E C2 H11 SING N N 52 97E CAG H12 SING N N 53 97E CAF H13 SING N N 54 97E CAE H14 SING N N 55 97E CAD H15 SING N N 56 # 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 97E InChI InChI 1.03 "InChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36)" 97E InChIKey InChI 1.03 GQOVEMXVWLBEGU-UHFFFAOYSA-N 97E SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N" 97E SMILES CACTVS 3.385 "Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N" 97E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl" 97E SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl" # 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 97E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 97E "Create component" 2017-04-27 EBI 97E "Initial release" 2017-11-29 RCSB #