data_9TV # _chem_comp.id 9TV _chem_comp.name "3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-07 _chem_comp.pdbx_modified_date 2018-05-25 _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 347.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TV _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 5VZ6 _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 9TV C2 C1 C 0 1 Y N N 9.772 9.373 26.199 0.310 -1.808 -0.061 C2 9TV 1 9TV N4 N1 N 0 1 N N N 9.030 8.420 26.898 1.705 -1.812 -0.054 N4 9TV 2 9TV C5 C2 C 0 1 Y N N 10.520 11.974 23.713 -3.028 -0.277 -0.052 C5 9TV 3 9TV C7 C3 C 0 1 Y N N 5.806 5.325 28.077 5.910 0.784 0.037 C7 9TV 4 9TV C9 C4 C 0 1 N N N 7.011 7.238 27.237 3.889 -0.652 -0.012 C9 9TV 5 9TV C10 C5 C 0 1 Y N N 11.707 13.820 22.730 -5.424 -0.029 0.046 C10 9TV 6 9TV C11 C6 C 0 1 N N N 6.810 5.917 27.209 4.403 0.788 0.030 C11 9TV 7 9TV C15 C7 C 0 1 Y N N 9.487 12.193 22.825 -2.892 1.108 -0.121 C15 9TV 8 9TV C18 C8 C 0 1 Y N N 4.808 5.173 30.097 7.880 0.810 -1.143 C18 9TV 9 9TV C20 C9 C 0 1 N N N 12.949 14.662 22.728 -6.768 -0.704 0.133 C20 9TV 10 9TV C21 C10 C 0 1 N N N 10.643 15.123 20.814 -6.465 2.276 -0.009 C21 9TV 11 9TV C22 C11 C 0 1 N N N 12.728 15.973 22.000 -7.842 0.292 0.566 C22 9TV 12 9TV C C12 C 0 1 Y N N 9.339 10.140 25.085 -0.488 -0.708 -0.041 C 9TV 13 9TV N N2 N 0 1 Y N N 11.022 9.708 26.535 -0.495 -2.902 -0.095 N 9TV 14 9TV O O1 O 0 1 N N N 7.996 7.338 25.127 1.779 0.404 0.006 O 9TV 15 9TV C1 C13 C 0 1 Y N N 10.394 10.952 24.734 -1.825 -1.147 -0.063 C1 9TV 16 9TV N3 N3 N 0 1 Y N N 11.372 10.649 25.642 -1.825 -2.463 -0.090 N3 9TV 17 9TV C6 C14 C 0 1 N N N 8.051 7.664 26.298 2.382 -0.647 -0.019 C6 9TV 18 9TV C8 C15 C 0 1 Y N N 11.631 12.791 23.651 -4.297 -0.838 0.033 C8 9TV 19 9TV N12 N4 N 0 1 Y N N 5.026 4.399 27.502 6.546 0.745 1.191 N12 9TV 20 9TV N13 N5 N 0 1 Y N N 5.755 5.751 29.348 6.557 0.813 -1.110 N13 9TV 21 9TV C14 C16 C 0 1 Y N N 10.657 14.034 21.842 -5.284 1.340 -0.025 C14 9TV 22 9TV C16 C17 C 0 1 Y N N 9.555 13.206 21.891 -4.016 1.904 -0.107 C16 9TV 23 9TV C17 C18 C 0 1 Y N N 3.941 4.212 29.622 8.584 0.764 0.050 C17 9TV 24 9TV C19 C19 C 0 1 Y N N 4.097 3.858 28.300 7.868 0.735 1.237 C19 9TV 25 9TV C23 C20 C 0 1 N N N 11.976 15.816 20.685 -7.752 1.524 -0.343 C23 9TV 26 9TV H1 H1 H 0 1 N N N 9.217 8.282 27.871 2.187 -2.653 -0.074 H1 9TV 27 9TV H2 H2 H 0 1 N N N 7.313 7.528 28.254 4.255 -1.143 -0.914 H2 9TV 28 9TV H3 H3 H 0 1 N N N 6.070 7.744 26.976 4.246 -1.191 0.866 H3 9TV 29 9TV H4 H4 H 0 1 N N N 6.533 5.658 26.177 4.037 1.279 0.931 H4 9TV 30 9TV H5 H5 H 0 1 N N N 7.770 5.442 27.461 4.046 1.327 -0.848 H5 9TV 31 9TV H6 H6 H 0 1 N N N 8.612 11.562 22.862 -1.911 1.555 -0.185 H6 9TV 32 9TV H7 H7 H 0 1 N N N 4.718 5.476 31.130 8.405 0.834 -2.087 H7 9TV 33 9TV H8 H8 H 0 1 N N N 13.757 14.107 22.228 -7.029 -1.113 -0.843 H8 9TV 34 9TV H9 H9 H 0 1 N N N 13.239 14.875 23.768 -6.716 -1.514 0.860 H9 9TV 35 9TV H10 H10 H 0 1 N N N 9.885 15.867 21.100 -6.559 2.718 0.983 H10 9TV 36 9TV H11 H11 H 0 1 N N N 10.378 14.685 19.840 -6.307 3.067 -0.742 H11 9TV 37 9TV H12 H12 H 0 1 N N N 13.709 16.424 21.789 -8.826 -0.165 0.469 H12 9TV 38 9TV H13 H13 H 0 1 N N N 12.150 16.642 22.654 -7.674 0.586 1.602 H13 9TV 39 9TV H14 H14 H 0 1 N N N 8.372 10.095 24.607 -0.156 0.319 -0.012 H14 9TV 40 9TV H15 H15 H 0 1 N N N 11.573 9.340 27.284 -0.200 -3.826 -0.119 H15 9TV 41 9TV H16 H16 H 0 1 N N N 12.453 12.624 24.332 -4.407 -1.911 0.090 H16 9TV 42 9TV H17 H17 H 0 1 N N N 8.742 13.351 21.195 -3.912 2.977 -0.165 H17 9TV 43 9TV H18 H18 H 0 1 N N N 3.185 3.764 30.249 9.664 0.752 0.055 H18 9TV 44 9TV H19 H19 H 0 1 N N N 3.438 3.108 27.887 8.383 0.703 2.186 H19 9TV 45 9TV H20 H20 H 0 1 N N N 12.604 15.231 19.996 -8.611 2.171 -0.169 H20 9TV 46 9TV H21 H21 H 0 1 N N N 11.805 16.818 20.264 -7.733 1.210 -1.387 H21 9TV 47 # 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 9TV C23 C21 SING N N 1 9TV C23 C22 SING N N 2 9TV C21 C14 SING N N 3 9TV C14 C16 DOUB Y N 4 9TV C14 C10 SING Y N 5 9TV C16 C15 SING Y N 6 9TV C22 C20 SING N N 7 9TV C20 C10 SING N N 8 9TV C10 C8 DOUB Y N 9 9TV C15 C5 DOUB Y N 10 9TV C8 C5 SING Y N 11 9TV C5 C1 SING N N 12 9TV C1 C SING Y N 13 9TV C1 N3 DOUB Y N 14 9TV C C2 DOUB Y N 15 9TV O C6 DOUB N N 16 9TV N3 N SING Y N 17 9TV C2 N SING Y N 18 9TV C2 N4 SING N N 19 9TV C6 N4 SING N N 20 9TV C6 C9 SING N N 21 9TV C11 C9 SING N N 22 9TV C11 C7 SING N N 23 9TV N12 C7 DOUB Y N 24 9TV N12 C19 SING Y N 25 9TV C7 N13 SING Y N 26 9TV C19 C17 DOUB Y N 27 9TV N13 C18 DOUB Y N 28 9TV C17 C18 SING Y N 29 9TV N4 H1 SING N N 30 9TV C9 H2 SING N N 31 9TV C9 H3 SING N N 32 9TV C11 H4 SING N N 33 9TV C11 H5 SING N N 34 9TV C15 H6 SING N N 35 9TV C18 H7 SING N N 36 9TV C20 H8 SING N N 37 9TV C20 H9 SING N N 38 9TV C21 H10 SING N N 39 9TV C21 H11 SING N N 40 9TV C22 H12 SING N N 41 9TV C22 H13 SING N N 42 9TV C H14 SING N N 43 9TV N H15 SING N N 44 9TV C8 H16 SING N N 45 9TV C16 H17 SING N N 46 9TV C17 H18 SING N N 47 9TV C19 H19 SING N N 48 9TV C23 H20 SING N N 49 9TV C23 H21 SING N N 50 # 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 9TV SMILES ACDLabs 12.01 "c3(nnc(c1ccc2c(c1)CCCC2)c3)NC(CCc4ncccn4)=O" 9TV InChI InChI 1.03 "InChI=1S/C20H21N5O/c26-20(9-8-18-21-10-3-11-22-18)23-19-13-17(24-25-19)16-7-6-14-4-1-2-5-15(14)12-16/h3,6-7,10-13H,1-2,4-5,8-9H2,(H2,23,24,25,26)" 9TV InChIKey InChI 1.03 YOAVNWPBYNWYQZ-UHFFFAOYSA-N 9TV SMILES_CANONICAL CACTVS 3.385 "O=C(CCc1ncccn1)Nc2[nH]nc(c2)c3ccc4CCCCc4c3" 9TV SMILES CACTVS 3.385 "O=C(CCc1ncccn1)Nc2[nH]nc(c2)c3ccc4CCCCc4c3" 9TV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)CCC(=O)Nc2cc(n[nH]2)c3ccc4c(c3)CCCC4" 9TV SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)CCC(=O)Nc2cc(n[nH]2)c3ccc4c(c3)CCCC4" # 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 9TV "SYSTEMATIC NAME" ACDLabs 12.01 "3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide" 9TV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-pyrimidin-2-yl-~{N}-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1~{H}-pyrazol-5-yl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9TV "Create component" 2017-06-07 RCSB 9TV "Initial release" 2018-05-30 RCSB #