data_9TO # _chem_comp.id 9TO _chem_comp.name "N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-30 _chem_comp.pdbx_modified_date 2019-03-15 _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 344.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TO _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 6ACR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9TO C20 C1 C 0 1 Y N N 22.888 -17.816 37.727 3.899 -2.156 0.554 C20 9TO 1 9TO C22 C2 C 0 1 Y N N 24.213 -19.340 38.912 2.373 -3.657 -0.300 C22 9TO 2 9TO C23 C3 C 0 1 Y N N 24.946 -18.273 39.456 1.761 -2.677 -1.060 C23 9TO 3 9TO C24 C4 C 0 1 Y N N 24.592 -16.950 39.078 2.243 -1.380 -1.008 C24 9TO 4 9TO C25 C5 C 0 1 Y N N 27.237 -7.984 38.966 -3.334 -1.431 0.924 C25 9TO 5 9TO C26 C6 C 0 1 Y N N 26.620 -6.798 39.437 -4.712 -1.355 0.873 C26 9TO 6 9TO C01 C7 C 0 1 N N N 24.498 -4.572 39.212 -7.246 0.755 -0.725 C01 9TO 7 9TO C03 C8 C 0 1 Y N N 25.251 -6.782 39.700 -5.325 -0.364 0.120 C03 9TO 8 9TO C04 C9 C 0 1 Y N N 24.508 -7.947 39.488 -4.554 0.551 -0.583 C04 9TO 9 9TO C05 C10 C 0 1 Y N N 25.129 -9.143 39.014 -3.176 0.476 -0.533 C05 9TO 10 9TO C06 C11 C 0 1 Y N N 26.514 -9.194 38.744 -2.562 -0.512 0.225 C06 9TO 11 9TO C08 C12 C 0 1 Y N N 26.788 -11.745 38.018 -0.405 0.569 0.221 C08 9TO 12 9TO C10 C13 C 0 1 Y N N 27.509 -13.914 37.602 -0.328 2.873 0.181 C10 9TO 13 9TO C11 C14 C 0 1 Y N N 26.206 -14.400 37.561 1.052 2.821 0.116 C11 9TO 14 9TO C12 C15 C 0 1 Y N N 25.169 -13.488 37.778 1.672 1.567 0.112 C12 9TO 15 9TO C14 C16 C 0 1 Y N N 23.721 -13.931 37.658 3.147 1.457 0.044 C14 9TO 16 9TO C15 C17 C 0 1 Y N N 22.677 -13.083 37.251 4.037 2.490 0.102 C15 9TO 17 9TO C18 C18 C 0 1 Y N N 23.096 -15.279 37.769 3.895 0.259 -0.087 C18 9TO 18 9TO C19 C19 C 0 1 Y N N 23.556 -16.657 38.178 3.339 -1.113 -0.181 C19 9TO 19 9TO N07 N1 N 0 1 N N N 27.218 -10.389 38.242 -1.164 -0.588 0.276 N07 9TO 20 9TO N09 N2 N 0 1 Y N N 27.809 -12.618 37.833 -1.018 1.744 0.232 N09 9TO 21 9TO N13 N3 N 0 1 Y N N 25.426 -12.123 37.980 0.914 0.473 0.165 N13 9TO 22 9TO N16 N4 N 0 1 Y N N 21.508 -13.814 37.177 5.277 1.971 0.012 N16 9TO 23 9TO N17 N5 N 0 1 Y N N 21.731 -15.132 37.482 5.169 0.581 -0.110 N17 9TO 24 9TO N21 N6 N 0 1 Y N N 23.201 -19.099 38.044 3.405 -3.375 0.471 N21 9TO 25 9TO O02 O1 O 0 1 N N N 24.614 -5.613 40.178 -6.681 -0.290 0.070 O02 9TO 26 9TO H1 H1 H 0 1 N N N 22.047 -17.668 37.066 4.748 -1.965 1.193 H1 9TO 27 9TO H2 H2 H 0 1 N N N 24.457 -20.356 39.186 1.999 -4.670 -0.338 H2 9TO 28 9TO H3 H3 H 0 1 N N N 25.758 -18.453 40.144 0.917 -2.920 -1.688 H3 9TO 29 9TO H4 H4 H 0 1 N N N 25.148 -16.128 39.505 1.785 -0.595 -1.591 H4 9TO 30 9TO H5 H5 H 0 1 N N N 28.298 -7.971 38.767 -2.856 -2.202 1.510 H5 9TO 31 9TO H6 H6 H 0 1 N N N 27.210 -5.907 39.592 -5.312 -2.067 1.419 H6 9TO 32 9TO H7 H7 H 0 1 N N N 23.994 -3.705 39.665 -6.920 0.641 -1.759 H7 9TO 33 9TO H8 H8 H 0 1 N N N 25.501 -4.276 38.870 -8.333 0.700 -0.678 H8 9TO 34 9TO H9 H9 H 0 1 N N N 23.910 -4.931 38.355 -6.913 1.720 -0.344 H9 9TO 35 9TO H10 H10 H 0 1 N N N 23.446 -7.943 39.686 -5.032 1.322 -1.169 H10 9TO 36 9TO H11 H11 H 0 1 N N N 24.527 -10.026 38.859 -2.577 1.189 -1.080 H11 9TO 37 9TO H12 H12 H 0 1 N N N 28.321 -14.608 37.441 -0.838 3.825 0.191 H12 9TO 38 9TO H13 H13 H 0 1 N N N 26.003 -15.443 37.369 1.638 3.727 0.074 H13 9TO 39 9TO H14 H14 H 0 1 N N N 22.773 -12.030 37.032 3.791 3.537 0.201 H14 9TO 40 9TO H15 H15 H 0 1 N N N 28.178 -10.226 38.013 -0.728 -1.451 0.350 H15 9TO 41 9TO H16 H16 H 0 1 N N N 20.616 -13.433 36.933 6.105 2.476 0.026 H16 9TO 42 # # 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 9TO N16 C15 SING Y N 1 9TO N16 N17 SING Y N 2 9TO C15 C14 DOUB Y N 3 9TO N17 C18 DOUB Y N 4 9TO C11 C10 DOUB Y N 5 9TO C11 C12 SING Y N 6 9TO C10 N09 SING Y N 7 9TO C14 C18 SING Y N 8 9TO C14 C12 SING N N 9 9TO C20 N21 SING Y N 10 9TO C20 C19 DOUB Y N 11 9TO C18 C19 SING N N 12 9TO C12 N13 DOUB Y N 13 9TO N09 C08 DOUB Y N 14 9TO N13 C08 SING Y N 15 9TO C08 N07 SING N N 16 9TO N21 C22 DOUB Y N 17 9TO C19 C24 SING Y N 18 9TO N07 C06 SING N N 19 9TO C06 C25 DOUB Y N 20 9TO C06 C05 SING Y N 21 9TO C22 C23 SING Y N 22 9TO C25 C26 SING Y N 23 9TO C05 C04 DOUB Y N 24 9TO C24 C23 DOUB Y N 25 9TO C01 O02 SING N N 26 9TO C26 C03 DOUB Y N 27 9TO C04 C03 SING Y N 28 9TO C03 O02 SING N N 29 9TO C20 H1 SING N N 30 9TO C22 H2 SING N N 31 9TO C23 H3 SING N N 32 9TO C24 H4 SING N N 33 9TO C25 H5 SING N N 34 9TO C26 H6 SING N N 35 9TO C01 H7 SING N N 36 9TO C01 H8 SING N N 37 9TO C01 H9 SING N N 38 9TO C04 H10 SING N N 39 9TO C05 H11 SING N N 40 9TO C10 H12 SING N N 41 9TO C11 H13 SING N N 42 9TO C15 H14 SING N N 43 9TO N07 H15 SING N N 44 9TO N16 H16 SING N N 45 # # 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 9TO SMILES ACDLabs 12.01 "c1ncccc1c4c(c3ccnc(Nc2ccc(OC)cc2)n3)cnn4" 9TO InChI InChI 1.03 "InChI=1S/C19H16N6O/c1-26-15-6-4-14(5-7-15)23-19-21-10-8-17(24-19)16-12-22-25-18(16)13-3-2-9-20-11-13/h2-12H,1H3,(H,22,25)(H,21,23,24)" 9TO InChIKey InChI 1.03 ANTWQGSNXAZMBT-UHFFFAOYSA-N 9TO SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccnc4)cc1" 9TO SMILES CACTVS 3.385 "COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccnc4)cc1" 9TO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Nc2nccc(n2)c3c[nH]nc3c4cccnc4" 9TO SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Nc2nccc(n2)c3c[nH]nc3c4cccnc4" # # 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 9TO "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine" 9TO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-methoxyphenyl)-4-(3-pyridin-3-yl-1~{H}-pyrazol-4-yl)pyrimidin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9TO "Create component" 2018-07-30 PDBJ 9TO "Initial release" 2019-03-20 RCSB ##