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 
# 
