data_N9H
# 
_chem_comp.id                                    N9H 
_chem_comp.name                                  (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 F2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        386.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N9H 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2G1Q 
_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 
N9H C1   C1   C 0 1 Y N N 37.143 16.985 53.404 -4.841 -0.938 -0.033 C1   N9H 1  
N9H C2   C2   C 0 1 Y N N 38.151 17.008 52.405 -3.476 -1.031 0.154  C2   N9H 2  
N9H C3   C3   C 0 1 Y N N 38.177 15.846 51.578 -2.644 0.011  -0.263 C3   N9H 3  
N9H C4   C4   C 0 1 Y N N 37.174 14.794 51.751 -3.202 1.145  -0.863 C4   N9H 4  
N9H C5   C5   C 0 1 Y N N 36.206 14.755 52.788 -4.569 1.221  -1.050 C5   N9H 5  
N9H C6   C6   C 0 1 Y N N 36.209 15.905 53.628 -5.387 0.186  -0.634 C6   N9H 6  
N9H C10  C10  C 0 1 N N N 39.263 15.729 50.591 -1.186 -0.081 -0.066 C10  N9H 7  
N9H N1   N1   N 0 1 N N N 39.874 16.759 50.010 -0.331 0.818  -0.412 N1   N9H 8  
N9H N12  N12  N 0 1 N N N 40.859 16.432 49.171 0.990  0.491  -0.115 N12  N9H 9  
N9H C13  C13  C 0 1 N N S 40.965 14.969 49.116 1.021  -0.835 0.522  C13  N9H 10 
N9H C14  C14  C 0 1 N N N 39.728 14.484 49.889 -0.464 -1.246 0.572  C14  N9H 11 
N9H C17  C17  C 0 1 Y N N 40.889 14.436 47.665 1.814  -1.812 -0.307 C17  N9H 12 
N9H C19  C19  C 0 1 Y N N 41.785 13.380 47.233 1.951  -1.612 -1.668 C19  N9H 13 
N9H C20  C20  C 0 1 Y N N 41.636 12.811 45.922 2.678  -2.509 -2.429 C20  N9H 14 
N9H C21  C21  C 0 1 Y N N 40.605 13.328 45.049 3.269  -3.605 -1.828 C21  N9H 15 
N9H C22  C22  C 0 1 Y N N 39.736 14.426 45.407 3.133  -3.804 -0.467 C22  N9H 16 
N9H C23  C23  C 0 1 Y N N 39.890 14.979 46.740 2.410  -2.905 0.294  C23  N9H 17 
N9H C29  C29  C 0 1 N N N 41.779 17.384 48.680 2.066  1.261  -0.375 C29  N9H 18 
N9H N30  N30  N 0 1 N N N 41.710 18.676 49.129 1.920  2.414  -1.059 N30  N9H 19 
N9H C31  C31  C 0 1 N N N 42.828 19.548 48.826 3.088  3.251  -1.341 C31  N9H 20 
N9H O39  O39  O 0 1 N N N 42.599 16.986 47.856 3.167  0.916  0.007  O39  N9H 21 
N9H F40  F40  F 0 1 N N N 37.136 13.859 50.795 -2.405 2.157  -1.270 F40  N9H 22 
N9H F41  F41  F 0 1 N N N 37.069 18.052 54.191 -5.647 -1.944 0.370  F41  N9H 23 
N9H C7   C7   C 0 1 N N N 42.291 14.601 49.811 1.600  -0.731 1.934  C7   N9H 24 
N9H C8   C8   C 0 1 N N N 42.501 15.025 51.270 0.911  0.410  2.685  C8   N9H 25 
N9H C9   C9   C 0 1 N N N 42.637 20.803 49.633 2.651  4.491  -2.124 C9   N9H 26 
N9H C11  C11  C 0 1 N N N 42.526 13.818 52.241 1.570  0.591  4.054  C11  N9H 27 
N9H N2   N2   N 0 1 N N N 42.947 14.224 53.591 0.909  1.687  4.775  N2   N9H 28 
N9H H2   H2   H 0 1 N N N 38.838 17.832 52.282 -3.052 -1.907 0.622  H2   N9H 29 
N9H H5   H5   H 0 1 N N N 35.527 13.927 52.928 -5.001 2.094  -1.517 H5   N9H 30 
N9H H6   H6   H 0 1 N N N 35.504 15.971 54.443 -6.455 0.254  -0.778 H6   N9H 31 
N9H H141 1H14 H 0 0 N N N 38.959 14.041 49.239 -0.792 -1.381 1.603  H141 N9H 32 
N9H H142 2H14 H 0 0 N N N 39.980 13.685 50.601 -0.624 -2.157 -0.004 H142 N9H 33 
N9H H19  H19  H 0 1 N N N 42.561 13.023 47.894 1.489  -0.756 -2.138 H19  N9H 34 
N9H H20  H20  H 0 1 N N N 42.283 12.011 45.594 2.784  -2.353 -3.492 H20  N9H 35 
N9H H21  H21  H 0 1 N N N 40.478 12.870 44.079 3.837  -4.305 -2.422 H21  N9H 36 
N9H H22  H22  H 0 1 N N N 39.005 14.817 44.714 3.595  -4.660 0.002  H22  N9H 37 
N9H H23  H23  H 0 1 N N N 39.262 15.799 47.054 2.303  -3.061 1.358  H23  N9H 38 
N9H HN30 HN30 H 0 0 N N N 40.920 19.005 49.646 1.041  2.689  -1.364 HN30 N9H 39 
N9H H311 1H31 H 0 0 N N N 42.867 19.776 47.751 3.808  2.684  -1.932 H311 N9H 40 
N9H H312 2H31 H 0 0 N N N 43.776 19.061 49.096 3.551  3.558  -0.403 H312 N9H 41 
N9H H71  1H7  H 0 1 N N N 43.056 15.160 49.252 1.432  -1.668 2.465  H71  N9H 42 
N9H H72  2H7  H 0 1 N N N 42.360 13.503 49.792 2.670  -0.534 1.875  H72  N9H 43 
N9H H81  1H8  H 0 1 N N N 41.657 15.670 51.557 1.007  1.332  2.111  H81  N9H 44 
N9H H82  2H8  H 0 1 N N N 43.464 15.552 51.345 -0.144 0.173  2.818  H82  N9H 45 
N9H H91  1H9  H 0 1 N N N 41.699 21.293 49.332 2.188  4.184  -3.062 H91  N9H 46 
N9H H92  2H9  H 0 1 N N N 43.481 21.485 49.455 1.932  5.058  -1.533 H92  N9H 47 
N9H H93  3H9  H 0 1 N N N 42.590 20.549 50.702 3.520  5.113  -2.334 H93  N9H 48 
N9H H111 1H11 H 0 0 N N N 43.247 13.080 51.859 1.474  -0.331 4.628  H111 N9H 49 
N9H H112 2H11 H 0 0 N N N 41.515 13.388 52.299 2.625  0.828  3.921  H112 N9H 50 
N9H HN21 1HN2 H 0 0 N N N 42.525 15.101 53.822 -0.034 1.382  4.966  HN21 N9H 51 
N9H HN22 2HN2 H 0 0 N N N 43.942 14.316 53.617 1.373  1.769  5.667  HN22 N9H 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 
N9H C1  C2   DOUB Y N 1  
N9H C1  C6   SING Y N 2  
N9H C1  F41  SING N N 3  
N9H C2  C3   SING Y N 4  
N9H C2  H2   SING N N 5  
N9H C3  C4   DOUB Y N 6  
N9H C3  C10  SING N N 7  
N9H C4  C5   SING Y N 8  
N9H C4  F40  SING N N 9  
N9H C5  C6   DOUB Y N 10 
N9H C5  H5   SING N N 11 
N9H C6  H6   SING N N 12 
N9H C10 N1   DOUB N N 13 
N9H C10 C14  SING N N 14 
N9H N1  N12  SING N N 15 
N9H N12 C13  SING N N 16 
N9H N12 C29  SING N N 17 
N9H C13 C14  SING N N 18 
N9H C13 C17  SING N N 19 
N9H C13 C7   SING N N 20 
N9H C14 H141 SING N N 21 
N9H C14 H142 SING N N 22 
N9H C17 C19  SING Y N 23 
N9H C17 C23  DOUB Y N 24 
N9H C19 C20  DOUB Y N 25 
N9H C19 H19  SING N N 26 
N9H C20 C21  SING Y N 27 
N9H C20 H20  SING N N 28 
N9H C21 C22  DOUB Y N 29 
N9H C21 H21  SING N N 30 
N9H C22 C23  SING Y N 31 
N9H C22 H22  SING N N 32 
N9H C23 H23  SING N N 33 
N9H C29 N30  SING N N 34 
N9H C29 O39  DOUB N N 35 
N9H N30 C31  SING N N 36 
N9H N30 HN30 SING N N 37 
N9H C31 C9   SING N N 38 
N9H C31 H311 SING N N 39 
N9H C31 H312 SING N N 40 
N9H C7  C8   SING N N 41 
N9H C7  H71  SING N N 42 
N9H C7  H72  SING N N 43 
N9H C8  C11  SING N N 44 
N9H C8  H81  SING N N 45 
N9H C8  H82  SING N N 46 
N9H C9  H91  SING N N 47 
N9H C9  H92  SING N N 48 
N9H C9  H93  SING N N 49 
N9H C11 N2   SING N N 50 
N9H C11 H111 SING N N 51 
N9H C11 H112 SING N N 52 
N9H N2  HN21 SING N N 53 
N9H N2  HN22 SING N N 54 
# 
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 
N9H SMILES           ACDLabs              10.04 O=C(NCC)N2N=C(c1cc(F)ccc1F)CC2(c3ccccc3)CCCN                                                                                                                             
N9H InChI            InChI                1.02b InChI=1/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1/f/h25H 
N9H InChIKey         InChI                1.02b OQMVLDZJPRSNOG-NAUSHLRJDF                                                                                                                                                
N9H SMILES_CANONICAL CACTVS               3.341 CCNC(=O)N1N=C(C[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F                                                                                                                         
N9H SMILES           CACTVS               3.341 CCNC(=O)N1N=C(C[C]1(CCCN)c2ccccc2)c3cc(F)ccc3F                                                                                                                           
N9H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNC(=O)N1[C@](CC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3                                                                                                                        
N9H SMILES           "OpenEye OEToolkits" 1.5.0 CCNC(=O)N1C(CC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3                                                                                                                           
# 
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 
N9H "SYSTEMATIC NAME" ACDLabs              10.04 (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide 
N9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide             
# 
