data_7ZP # _chem_comp.id 7ZP _chem_comp.name "1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 F2 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-16 _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 460.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZP _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 5PAX _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 7ZP N3 N1 N 0 1 Y N N 8.003 39.849 22.241 -2.046 -0.390 0.180 N3 7ZP 1 7ZP C4 C1 C 0 1 Y N N 8.630 37.923 25.268 -5.565 0.544 0.055 C4 7ZP 2 7ZP C7 C2 C 0 1 Y N N 7.621 40.164 24.406 -3.185 1.488 0.354 C7 7ZP 3 7ZP C8 C3 C 0 1 Y N N 8.345 37.969 26.607 -6.351 -0.139 -0.816 C8 7ZP 4 7ZP C10 C4 C 0 1 N N N 3.363 41.125 18.967 4.692 -0.219 -0.319 C10 7ZP 5 7ZP C17 C5 C 0 1 Y N N -0.115 40.995 19.009 7.033 2.020 -0.103 C17 7ZP 6 7ZP C22 C6 C 0 1 Y N N 10.056 34.780 26.399 -8.859 1.790 0.926 C22 7ZP 7 7ZP C24 C7 C 0 1 N N N 5.683 41.141 18.117 2.630 -1.292 -1.049 C24 7ZP 8 7ZP C28 C8 C 0 1 Y N N 9.170 39.687 20.128 -1.080 -2.552 0.663 C28 7ZP 9 7ZP C1 C9 C 0 1 Y N N 8.281 38.915 24.234 -4.094 0.430 0.145 C1 7ZP 10 7ZP C2 C10 C 0 1 Y N N 8.484 38.769 22.868 -3.353 -0.734 0.039 C2 7ZP 11 7ZP N5 N2 N 0 1 Y N N 7.467 40.716 23.225 -1.976 0.994 0.374 N5 7ZP 12 7ZP N6 N3 N 0 1 Y N N 9.287 36.743 24.989 -6.347 1.363 0.837 N6 7ZP 13 7ZP C9 C11 C 0 1 Y N N 1.053 40.957 19.760 6.776 0.729 0.340 C9 7ZP 14 7ZP C11 C12 C 0 1 Y N N 8.024 40.010 20.847 -0.956 -1.270 0.144 C11 7ZP 15 7ZP C12 C13 C 0 1 Y N N 8.874 36.736 27.198 -7.728 0.275 -0.561 C12 7ZP 16 7ZP N13 N4 N 0 1 N N N 2.228 40.430 19.203 5.463 0.336 0.637 N13 7ZP 17 7ZP C14 C14 C 0 1 Y N N 9.451 36.012 26.133 -7.667 1.223 0.484 C14 7ZP 18 7ZP N15 N5 N 0 1 N N N 4.425 40.462 18.448 3.468 -0.689 -0.009 N15 7ZP 19 7ZP C16 C15 C 0 1 Y N N 1.034 41.401 21.080 7.822 -0.174 0.487 C16 7ZP 20 7ZP C18 C16 C 0 1 Y N N 6.885 40.464 20.197 0.249 -0.863 -0.412 C18 7ZP 21 7ZP O19 O1 O 0 1 N N N 3.434 42.317 19.225 5.102 -0.295 -1.462 O19 7ZP 22 7ZP O20 O2 O 0 1 N N N 9.070 37.761 22.199 -3.839 -1.982 -0.166 O20 7ZP 23 7ZP N21 N6 N 0 1 Y N N 9.486 35.004 28.667 -10.065 0.512 -0.644 N21 7ZP 24 7ZP C23 C17 C 0 1 Y N N 6.899 40.617 18.825 1.321 -1.733 -0.446 C23 7ZP 25 7ZP C25 C18 C 0 1 Y N N 8.927 36.180 28.473 -8.969 -0.053 -1.107 C25 7ZP 26 7ZP F26 F1 F 0 1 N N N 2.163 41.359 21.824 7.577 -1.430 0.917 F26 7ZP 27 7ZP F27 F2 F 0 1 N N N -0.125 40.564 17.732 6.020 2.903 -0.242 F27 7ZP 28 7ZP C29 C19 C 0 1 Y N N 10.042 34.301 27.696 -10.040 1.409 0.328 C29 7ZP 29 7ZP C30 C20 C 0 1 Y N N 9.184 39.844 18.760 -0.003 -3.416 0.630 C30 7ZP 30 7ZP C31 C21 C 0 1 Y N N -1.288 41.952 20.874 9.369 1.503 -0.249 C31 7ZP 31 7ZP C32 C22 C 0 1 Y N N -1.280 41.501 19.568 8.330 2.404 -0.396 C32 7ZP 32 7ZP C33 C23 C 0 1 Y N N -0.132 41.901 21.627 9.116 0.217 0.192 C33 7ZP 33 7ZP C34 C24 C 0 1 Y N N 8.050 40.310 18.111 1.194 -3.010 0.071 C34 7ZP 34 7ZP H1 H1 H 0 1 N N N 7.301 40.586 25.347 -3.444 2.530 0.477 H1 7ZP 35 7ZP H2 H2 H 0 1 N N N 7.829 38.762 27.128 -6.021 -0.853 -1.557 H2 7ZP 36 7ZP H3 H3 H 0 1 N N N 10.525 34.214 25.608 -8.856 2.524 1.719 H3 7ZP 37 7ZP H4 H4 H 0 1 N N N 5.850 41.040 17.034 2.440 -0.559 -1.833 H4 7ZP 38 7ZP H5 H5 H 0 1 N N N 5.573 42.205 18.373 3.143 -2.154 -1.474 H5 7ZP 39 7ZP H6 H6 H 0 1 N N N 10.045 39.315 20.640 -2.017 -2.872 1.096 H6 7ZP 40 7ZP H8 H8 H 0 1 N N N 9.599 36.462 24.081 -6.016 1.950 1.534 H8 7ZP 41 7ZP H9 H9 H 0 1 N N N 2.226 39.460 18.961 5.109 0.465 1.531 H9 7ZP 42 7ZP H10 H10 H 0 1 N N N 4.349 39.478 18.285 3.141 -0.628 0.902 H10 7ZP 43 7ZP H11 H11 H 0 1 N N N 5.994 40.696 20.761 0.349 0.133 -0.816 H11 7ZP 44 7ZP H12 H12 H 0 1 N N N 8.506 36.718 29.310 -9.031 -0.772 -1.910 H12 7ZP 45 7ZP H13 H13 H 0 1 N N N 10.490 33.343 27.918 -10.967 1.853 0.660 H13 7ZP 46 7ZP H14 H14 H 0 1 N N N 10.073 39.606 18.195 -0.099 -4.413 1.034 H14 7ZP 47 7ZP H15 H15 H 0 1 N N N -2.197 42.344 21.305 10.380 1.805 -0.478 H15 7ZP 48 7ZP H16 H16 H 0 1 N N N -2.185 41.542 18.979 8.531 3.407 -0.741 H16 7ZP 49 7ZP H17 H17 H 0 1 N N N -0.139 42.253 22.648 9.931 -0.483 0.306 H17 7ZP 50 7ZP H18 H18 H 0 1 N N N 8.062 40.435 17.038 2.035 -3.687 0.047 H18 7ZP 51 7ZP H7 H7 H 0 1 N N N 9.344 37.090 22.813 -4.044 -2.464 0.647 H7 7ZP 52 # 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 7ZP F27 C17 SING N N 1 7ZP C34 C30 DOUB Y N 2 7ZP C34 C23 SING Y N 3 7ZP C24 N15 SING N N 4 7ZP C24 C23 SING N N 5 7ZP N15 C10 SING N N 6 7ZP C30 C28 SING Y N 7 7ZP C23 C18 DOUB Y N 8 7ZP C10 N13 SING N N 9 7ZP C10 O19 DOUB N N 10 7ZP C17 C32 DOUB Y N 11 7ZP C17 C9 SING Y N 12 7ZP N13 C9 SING N N 13 7ZP C32 C31 SING Y N 14 7ZP C9 C16 DOUB Y N 15 7ZP C28 C11 DOUB Y N 16 7ZP C18 C11 SING Y N 17 7ZP C11 N3 SING N N 18 7ZP C31 C33 DOUB Y N 19 7ZP C16 C33 SING Y N 20 7ZP C16 F26 SING N N 21 7ZP O20 C2 SING N N 22 7ZP N3 C2 SING Y N 23 7ZP N3 N5 SING Y N 24 7ZP C2 C1 DOUB Y N 25 7ZP N5 C7 DOUB Y N 26 7ZP C1 C7 SING Y N 27 7ZP C1 C4 SING N N 28 7ZP N6 C4 SING Y N 29 7ZP N6 C14 SING Y N 30 7ZP C4 C8 DOUB Y N 31 7ZP C14 C22 DOUB Y N 32 7ZP C14 C12 SING Y N 33 7ZP C22 C29 SING Y N 34 7ZP C8 C12 SING Y N 35 7ZP C12 C25 DOUB Y N 36 7ZP C29 N21 DOUB Y N 37 7ZP C25 N21 SING Y N 38 7ZP C7 H1 SING N N 39 7ZP C8 H2 SING N N 40 7ZP C22 H3 SING N N 41 7ZP C24 H4 SING N N 42 7ZP C24 H5 SING N N 43 7ZP C28 H6 SING N N 44 7ZP N6 H8 SING N N 45 7ZP N13 H9 SING N N 46 7ZP N15 H10 SING N N 47 7ZP C18 H11 SING N N 48 7ZP C25 H12 SING N N 49 7ZP C29 H13 SING N N 50 7ZP C30 H14 SING N N 51 7ZP C31 H15 SING N N 52 7ZP C32 H16 SING N N 53 7ZP C33 H17 SING N N 54 7ZP C34 H18 SING N N 55 7ZP O20 H7 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 7ZP InChI InChI 1.03 "InChI=1S/C24H18F2N6O2/c25-18-5-2-6-19(26)22(18)31-24(34)28-11-14-3-1-4-16(9-14)32-23(33)17(13-29-32)21-10-15-12-27-8-7-20(15)30-21/h1-10,12-13,30,33H,11H2,(H2,28,31,34)" 7ZP InChIKey InChI 1.03 BWWQOZHMBUJBOQ-UHFFFAOYSA-N 7ZP SMILES_CANONICAL CACTVS 3.385 "Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5c(F)cccc5F)c4" 7ZP SMILES CACTVS 3.385 "Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5c(F)cccc5F)c4" 7ZP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)Nc5c(cccc5F)F" 7ZP SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)Nc5c(cccc5F)F" # 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 7ZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2,6-bis(fluoranyl)phenyl]-3-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7ZP "Create component" 2016-12-13 RCSB 7ZP "Initial release" 2017-06-21 RCSB #