data_DQJ
# 
_chem_comp.id                                    DQJ 
_chem_comp.name                                  "N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-01 
_chem_comp.pdbx_modified_date                    2018-03-23 
_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                        290.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DQJ 
_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        6BH3 
_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 
DQJ C02 C1  C 0 1 N N N -22.817 16.868 4.064  0.957  -0.865 -0.300 C02 DQJ 1  
DQJ C03 C2  C 0 1 Y N N -22.022 17.674 3.064  2.332  -0.341 -0.166 C03 DQJ 2  
DQJ C04 C3  C 0 1 Y N N -21.159 18.789 3.190  3.527  -1.098 -0.190 C04 DQJ 3  
DQJ C05 C4  C 0 1 Y N N -20.721 19.085 1.883  4.528  -0.200 -0.034 C05 DQJ 4  
DQJ C06 C5  C 0 1 N N N -19.795 20.153 1.353  6.003  -0.504 0.009  C06 DQJ 5  
DQJ C07 C6  C 0 1 N N N -18.356 19.613 1.207  6.778  0.638  -0.652 C07 DQJ 6  
DQJ C08 C7  C 0 1 N N N -20.313 20.714 0.008  6.452  -0.649 1.464  C08 DQJ 7  
DQJ C12 C8  C 0 1 N N N -23.461 16.290 6.364  -0.013 1.442  -0.086 C12 DQJ 8  
DQJ C13 C9  C 0 1 N N N -22.761 16.570 7.730  -1.386 1.847  0.505  C13 DQJ 9  
DQJ C14 C10 C 0 1 N N S -22.270 18.050 7.581  -2.344 0.885  -0.246 C14 DQJ 10 
DQJ C16 C11 C 0 1 N N N -23.868 19.193 9.027  -4.698 0.278  -0.073 C16 DQJ 11 
DQJ C17 C12 C 0 1 N N N -25.008 20.176 9.131  -5.943 0.025  0.737  C17 DQJ 12 
DQJ C18 C13 C 0 1 N N N -25.133 20.971 10.435 -6.453 -1.415 0.818  C18 DQJ 13 
DQJ C19 C14 C 0 1 N N N -26.104 19.823 10.142 -7.208 -0.382 -0.020 C19 DQJ 14 
DQJ C21 C15 C 0 1 N N N -21.836 18.049 6.120  -1.507 -0.404 -0.377 C21 DQJ 15 
DQJ N09 N1  N 0 1 Y N N -21.276 18.222 1.051  3.957  1.019  0.076  N09 DQJ 16 
DQJ N10 N2  N 0 1 Y N N -22.059 17.370 1.752  2.679  0.920  -0.008 N10 DQJ 17 
DQJ N11 N3  N 0 1 N N N -22.681 17.089 5.392  -0.093 -0.020 -0.258 N11 DQJ 18 
DQJ N15 N4  N 0 1 N N N -23.377 18.979 7.796  -3.555 0.640  0.542  N15 DQJ 19 
DQJ O01 O1  O 0 1 N N N -23.559 16.037 3.648  0.772  -2.056 -0.452 O01 DQJ 20 
DQJ O20 O2  O 0 1 N N N -23.407 18.619 10.013 -4.725 0.157  -1.280 O20 DQJ 21 
DQJ H1  H1  H 0 1 N N N -20.891 19.306 4.100  3.621  -2.168 -0.309 H1  DQJ 22 
DQJ H2  H2  H 0 1 N N N -19.773 20.981 2.077  6.198  -1.433 -0.526 H2  DQJ 23 
DQJ H3  H3  H 0 1 N N N -18.011 19.220 2.175  6.583  1.567  -0.117 H3  DQJ 24 
DQJ H4  H4  H 0 1 N N N -18.341 18.807 0.458  7.845  0.418  -0.621 H4  DQJ 25 
DQJ H5  H5  H 0 1 N N N -17.690 20.427 0.883  6.458  0.742  -1.689 H5  DQJ 26 
DQJ H6  H6  H 0 1 N N N -21.338 21.092 0.138  5.900  -1.462 1.935  H6  DQJ 27 
DQJ H7  H7  H 0 1 N N N -19.659 21.534 -0.323 7.519  -0.868 1.495  H7  DQJ 28 
DQJ H8  H8  H 0 1 N N N -20.310 19.915 -0.748 6.257  0.281  1.999  H8  DQJ 29 
DQJ H9  H9  H 0 1 N N N -24.510 16.619 6.388  0.145  1.929  -1.048 H9  DQJ 30 
DQJ H10 H10 H 0 1 N N N -23.418 15.220 6.115  0.789  1.701  0.606  H10 DQJ 31 
DQJ H11 H11 H 0 1 N N N -23.471 16.472 8.565  -1.417 1.669  1.580  H11 DQJ 32 
DQJ H12 H12 H 0 1 N N N -21.913 15.887 7.887  -1.618 2.888  0.276  H12 DQJ 33 
DQJ H13 H13 H 0 1 N N N -21.421 18.249 8.251  -2.600 1.284  -1.228 H13 DQJ 34 
DQJ H14 H14 H 0 1 N N N -25.326 20.681 8.207  -6.064 0.653  1.620  H14 DQJ 35 
DQJ H15 H15 H 0 1 N N N -24.372 20.860 11.222 -5.888 -2.179 0.285  H15 DQJ 36 
DQJ H16 H16 H 0 1 N N N -25.489 22.012 10.413 -6.909 -1.735 1.755  H16 DQJ 37 
DQJ H17 H17 H 0 1 N N N -27.157 20.039 9.909  -8.163 -0.022 0.365  H17 DQJ 38 
DQJ H18 H18 H 0 1 N N N -26.040 18.888 10.718 -7.141 -0.467 -1.104 H18 DQJ 39 
DQJ H19 H19 H 0 1 N N N -20.781 17.748 6.045  -1.770 -1.100 0.420  H19 DQJ 40 
DQJ H20 H20 H 0 1 N N N -21.962 19.055 5.693  -1.687 -0.867 -1.347 H20 DQJ 41 
DQJ H21 H21 H 0 1 N N N -21.139 18.202 0.061  4.443  1.850  0.196  H21 DQJ 42 
DQJ H22 H22 H 0 1 N N N -23.774 19.462 7.016  -3.533 0.737  1.507  H22 DQJ 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 
DQJ C08 C06 SING N N 1  
DQJ N09 N10 SING Y N 2  
DQJ N09 C05 SING Y N 3  
DQJ C07 C06 SING N N 4  
DQJ C06 C05 SING N N 5  
DQJ N10 C03 DOUB Y N 6  
DQJ C05 C04 DOUB Y N 7  
DQJ C03 C04 SING Y N 8  
DQJ C03 C02 SING N N 9  
DQJ O01 C02 DOUB N N 10 
DQJ C02 N11 SING N N 11 
DQJ N11 C21 SING N N 12 
DQJ N11 C12 SING N N 13 
DQJ C21 C14 SING N N 14 
DQJ C12 C13 SING N N 15 
DQJ C14 C13 SING N N 16 
DQJ C14 N15 SING N N 17 
DQJ N15 C16 SING N N 18 
DQJ C16 C17 SING N N 19 
DQJ C16 O20 DOUB N N 20 
DQJ C17 C19 SING N N 21 
DQJ C17 C18 SING N N 22 
DQJ C19 C18 SING N N 23 
DQJ C04 H1  SING N N 24 
DQJ C06 H2  SING N N 25 
DQJ C07 H3  SING N N 26 
DQJ C07 H4  SING N N 27 
DQJ C07 H5  SING N N 28 
DQJ C08 H6  SING N N 29 
DQJ C08 H7  SING N N 30 
DQJ C08 H8  SING N N 31 
DQJ C12 H9  SING N N 32 
DQJ C12 H10 SING N N 33 
DQJ C13 H11 SING N N 34 
DQJ C13 H12 SING N N 35 
DQJ C14 H13 SING N N 36 
DQJ C17 H14 SING N N 37 
DQJ C18 H15 SING N N 38 
DQJ C18 H16 SING N N 39 
DQJ C19 H17 SING N N 40 
DQJ C19 H18 SING N N 41 
DQJ C21 H19 SING N N 42 
DQJ C21 H20 SING N N 43 
DQJ N09 H21 SING N N 44 
DQJ N15 H22 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 
DQJ SMILES           ACDLabs              12.01 "C(N2CCC(NC(C1CC1)=O)C2)(c3cc(C(C)C)nn3)=O"                                                                                                
DQJ InChI            InChI                1.03  "InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m0/s1" 
DQJ InChIKey         InChI                1.03  CXEXTVGTDZRKJS-NSHDSACASA-N                                                                                                                
DQJ SMILES_CANONICAL CACTVS               3.385 "CC(C)c1[nH]nc(c1)C(=O)N2CC[C@@H](C2)NC(=O)C3CC3"                                                                                          
DQJ SMILES           CACTVS               3.385 "CC(C)c1[nH]nc(c1)C(=O)N2CC[CH](C2)NC(=O)C3CC3"                                                                                            
DQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(n[nH]1)C(=O)N2CC[C@@H](C2)NC(=O)C3CC3"                                                                                          
DQJ SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(n[nH]1)C(=O)N2CCC(C2)NC(=O)C3CC3"                                                                                               
# 
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 
DQJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide"           
DQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(3~{S})-1-[(5-propan-2-yl-1~{H}-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DQJ "Create component" 2017-11-01 RCSB 
DQJ "Initial release"  2018-03-28 RCSB 
# 
