data_69R # _chem_comp.id 69R _chem_comp.name "4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-22 _chem_comp.pdbx_modified_date 2016-04-01 _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 347.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69R _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 5IBH _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 69R C2 C1 C 0 1 Y N N -37.665 74.366 -10.660 -1.224 -1.572 0.070 C2 69R 1 69R C7 C2 C 0 1 Y N N -36.747 73.796 -9.630 -2.671 -1.247 0.073 C7 69R 2 69R C9 C3 C 0 1 Y N N -35.570 71.869 -8.741 -4.476 0.190 0.736 C9 69R 3 69R C11 C4 C 0 1 Y N N -35.295 74.036 -7.730 -4.921 -1.778 -0.576 C11 69R 4 69R C12 C5 C 0 1 Y N N -36.169 74.597 -8.657 -3.576 -2.082 -0.581 C12 69R 5 69R C16 C6 C 0 1 Y N N -33.889 76.949 -11.374 -1.012 2.824 -1.169 C16 69R 6 69R C19 C7 C 0 1 Y N N -36.482 77.901 -11.115 0.166 1.619 1.037 C19 69R 7 69R C22 C8 C 0 1 N N N -38.722 77.910 -13.429 3.463 -1.723 0.020 C22 69R 8 69R C26 C9 C 0 1 Y N N -35.689 77.720 -15.491 6.395 0.230 -0.794 C26 69R 9 69R C3 C10 C 0 1 Y N N -37.434 75.605 -11.459 -0.161 -0.636 0.026 C3 69R 10 69R C4 C11 C 0 1 Y N N -38.665 75.630 -12.309 1.019 -1.355 0.040 C4 69R 11 69R N5 N1 N 0 1 Y N N -39.454 74.582 -12.082 0.691 -2.671 0.090 N5 69R 12 69R N6 N2 N 0 1 Y N N -38.833 73.815 -11.075 -0.704 -2.779 0.113 N6 69R 13 69R C8 C12 C 0 1 Y N N -36.440 72.430 -9.674 -3.130 -0.110 0.735 C8 69R 14 69R C10 C13 C 0 1 Y N N -34.993 72.682 -7.763 -5.374 -0.641 0.079 C10 69R 15 69R O13 O1 O 0 1 N N N -34.117 72.160 -6.851 -6.699 -0.340 0.078 O13 69R 16 69R C14 C14 C 0 1 Y N N -36.271 76.541 -11.357 -0.292 0.840 -0.025 C14 69R 17 69R C15 C15 C 0 1 Y N N -34.966 76.066 -11.473 -0.887 1.451 -1.128 C15 69R 18 69R C17 C16 C 0 1 Y N N -34.116 78.312 -11.158 -0.546 3.598 -0.115 C17 69R 19 69R C18 C17 C 0 1 Y N N -35.414 78.786 -11.033 0.043 2.992 0.987 C18 69R 20 69R O20 O2 O 0 1 N N N -33.078 79.190 -11.065 -0.665 4.951 -0.162 O20 69R 21 69R N21 N3 N 0 1 N N N -39.045 76.502 -13.287 2.303 -0.827 0.005 N21 69R 22 69R C23 C18 C 0 1 Y N N -37.499 78.103 -14.307 4.729 -0.906 -0.025 C23 69R 23 69R C24 C19 C 0 1 Y N N -37.033 79.313 -14.800 5.459 -0.519 1.038 C24 69R 24 69R N25 N4 N 0 1 Y N N -35.920 79.054 -15.524 6.518 0.199 0.550 N25 69R 25 69R N27 N5 N 0 1 Y N N -36.655 77.136 -14.744 5.320 -0.430 -1.131 N27 69R 26 69R H1 H1 H 0 1 N N N -35.344 70.813 -8.774 -4.832 1.073 1.245 H1 69R 27 69R H2 H2 H 0 1 N N N -34.846 74.663 -6.974 -5.622 -2.424 -1.083 H2 69R 28 69R H3 H3 H 0 1 N N N -36.396 75.652 -8.618 -3.224 -2.967 -1.091 H3 69R 29 69R H4 H4 H 0 1 N N N -32.879 76.579 -11.464 -1.469 3.299 -2.025 H4 69R 30 69R H5 H5 H 0 1 N N N -37.489 78.269 -10.990 0.623 1.149 1.895 H5 69R 31 69R H6 H6 H 0 1 N N N -38.521 78.335 -12.434 3.449 -2.320 0.932 H6 69R 32 69R H7 H7 H 0 1 N N N -39.577 78.431 -13.884 3.425 -2.382 -0.847 H7 69R 33 69R H8 H8 H 0 1 N N N -34.872 77.209 -15.978 7.070 0.723 -1.477 H8 69R 34 69R H9 H9 H 0 1 N N N -40.320 74.378 -12.538 1.317 -3.411 0.110 H9 69R 35 69R H10 H10 H 0 1 N N N -36.881 71.806 -10.437 -2.432 0.537 1.247 H10 69R 36 69R H11 H11 H 0 1 N N N -33.823 72.847 -6.264 -6.976 0.217 -0.663 H11 69R 37 69R H12 H12 H 0 1 N N N -34.788 75.014 -11.640 -1.250 0.850 -1.948 H12 69R 38 69R H13 H13 H 0 1 N N N -35.594 79.839 -10.873 0.396 3.596 1.809 H13 69R 39 69R H14 H14 H 0 1 N N N -33.416 80.066 -10.919 -1.490 5.286 0.215 H14 69R 40 69R H15 H15 H 0 1 N N N -40.045 76.476 -13.269 2.433 0.133 -0.031 H15 69R 41 69R H16 H16 H 0 1 N N N -37.477 80.284 -14.636 5.250 -0.733 2.075 H16 69R 42 69R H17 H17 H 0 1 N N N -35.362 79.732 -16.002 7.226 0.608 1.073 H17 69R 43 # 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 69R N25 C26 SING Y N 1 69R N25 C24 SING Y N 2 69R C26 N27 DOUB Y N 3 69R C24 C23 DOUB Y N 4 69R N27 C23 SING Y N 5 69R C23 C22 SING N N 6 69R C22 N21 SING N N 7 69R N21 C4 SING N N 8 69R C4 N5 SING Y N 9 69R C4 C3 DOUB Y N 10 69R N5 N6 SING Y N 11 69R C15 C16 DOUB Y N 12 69R C15 C14 SING Y N 13 69R C3 C14 SING N N 14 69R C3 C2 SING Y N 15 69R C16 C17 SING Y N 16 69R C14 C19 DOUB Y N 17 69R C17 O20 SING N N 18 69R C17 C18 DOUB Y N 19 69R C19 C18 SING Y N 20 69R N6 C2 DOUB Y N 21 69R C2 C7 SING N N 22 69R C8 C7 DOUB Y N 23 69R C8 C9 SING Y N 24 69R C7 C12 SING Y N 25 69R C9 C10 DOUB Y N 26 69R C12 C11 DOUB Y N 27 69R C10 C11 SING Y N 28 69R C10 O13 SING N N 29 69R C9 H1 SING N N 30 69R C11 H2 SING N N 31 69R C12 H3 SING N N 32 69R C16 H4 SING N N 33 69R C19 H5 SING N N 34 69R C22 H6 SING N N 35 69R C22 H7 SING N N 36 69R C26 H8 SING N N 37 69R N5 H9 SING N N 38 69R C8 H10 SING N N 39 69R O13 H11 SING N N 40 69R C15 H12 SING N N 41 69R C18 H13 SING N N 42 69R O20 H14 SING N N 43 69R N21 H15 SING N N 44 69R C24 H16 SING N N 45 69R N25 H17 SING N N 46 # 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 69R SMILES ACDLabs 12.01 "c3(c1ccc(cc1)O)c(c2ccc(cc2)O)c(nn3)NCc4cncn4" 69R InChI InChI 1.03 "InChI=1S/C19H17N5O2/c25-15-5-1-12(2-6-15)17-18(13-3-7-16(26)8-4-13)23-24-19(17)21-10-14-9-20-11-22-14/h1-9,11,25-26H,10H2,(H,20,22)(H2,21,23,24)" 69R InChIKey InChI 1.03 QNVXUJBXEJSMQO-UHFFFAOYSA-N 69R SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3)c2c4ccc(O)cc4" 69R SMILES CACTVS 3.385 "Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3)c2c4ccc(O)cc4" 69R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2c(n[nH]c2NCc3c[nH]cn3)c4ccc(cc4)O)O" 69R SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2c(n[nH]c2NCc3c[nH]cn3)c4ccc(cc4)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 69R "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol" 69R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[3-(4-hydroxyphenyl)-5-(1~{H}-imidazol-4-ylmethylamino)-1~{H}-pyrazol-4-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 69R "Create component" 2016-02-22 EBI 69R "Initial release" 2016-04-06 RCSB #