data_9JU
# 
_chem_comp.id                                    9JU 
_chem_comp.name                                  "N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H35 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-16 
_chem_comp.pdbx_modified_date                    2019-01-25 
_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                        421.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9JU 
_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        5ZTY 
_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 
9JU CAW C1  C 0 1 N N N 8.372  2.466  -58.835 -4.383 1.916  -0.617 CAW 9JU 1  
9JU CAX C2  C 0 1 N N N 8.612  3.656  -59.851 -5.899 1.973  -0.416 CAX 9JU 2  
9JU CBE C3  C 0 1 N N N 8.191  5.032  -59.186 -6.563 0.860  -1.227 CBE 9JU 3  
9JU CAY C4  C 0 1 N N N 10.138 3.713  -60.222 -6.223 1.787  1.068  CAY 9JU 4  
9JU CAZ C5  C 0 1 N N N 10.995 3.975  -58.930 -5.697 0.429  1.538  CAZ 9JU 5  
9JU CBA C6  C 0 1 N N N 10.745 2.800  -57.912 -4.182 0.372  1.337  CBA 9JU 6  
9JU CBB C7  C 0 1 N N N 10.560 5.335  -58.268 -6.362 -0.684 0.726  CBB 9JU 7  
9JU CBC C8  C 0 1 N N N 9.035  5.289  -57.885 -6.037 -0.498 -0.757 CBC 9JU 8  
9JU CBD C9  C 0 1 N N N 8.787  4.111  -56.859 -4.522 -0.555 -0.958 CBD 9JU 9  
9JU CAV C10 C 0 1 N N N 9.214  2.718  -57.517 -3.857 0.559  -0.147 CAV 9JU 10 
9JU NAT N1  N 0 1 N N N 9.094  1.582  -56.563 -2.406 0.504  -0.340 NAT 9JU 11 
9JU CAM C11 C 0 1 N N N 8.007  1.148  -55.865 -1.721 -0.604 0.007  CAM 9JU 12 
9JU OAU O1  O 0 1 N N N 6.882  1.646  -55.968 -2.308 -1.559 0.479  OAU 9JU 13 
9JU CAJ C12 C 0 1 Y N N 8.263  0.075  -55.070 -0.258 -0.660 -0.188 CAJ 9JU 14 
9JU CAK C13 C 0 1 Y N N 7.503  -0.525 -54.143 0.587  -1.746 0.126  CAK 9JU 15 
9JU CAL C14 C 0 1 N N N 6.074  -0.168 -53.686 0.187  -3.072 0.721  CAL 9JU 16 
9JU NAI N2  N 0 1 Y N N 9.425  -0.595 -55.104 0.500  0.294  -0.692 NAI 9JU 17 
9JU NAH N3  N 0 1 Y N N 9.414  -1.536 -54.315 1.729  -0.078 -0.722 NAH 9JU 18 
9JU CAN C15 C 0 1 N N N 10.645 -2.398 -54.172 2.841  0.735  -1.220 CAN 9JU 19 
9JU CAO C16 C 0 1 N N N 10.472 -3.801 -54.767 3.425  1.560  -0.072 CAO 9JU 20 
9JU CAP C17 C 0 1 N N N 10.883 -3.804 -56.237 4.587  2.409  -0.593 CAP 9JU 21 
9JU CAQ C18 C 0 1 N N N 11.560 -5.134 -56.578 5.170  3.234  0.555  CAQ 9JU 22 
9JU CAR C19 C 0 1 N N N 12.302 -5.005 -57.913 6.332  4.083  0.035  CAR 9JU 23 
9JU OAS O2  O 0 1 N N N 13.585 -4.397 -57.705 6.877  4.854  1.107  OAS 9JU 24 
9JU CAG C20 C 0 1 Y N N 8.234  -1.534 -53.669 1.845  -1.342 -0.224 CAG 9JU 25 
9JU CAE C21 C 0 1 Y N N 7.862  -2.396 -52.704 3.093  -2.127 -0.091 CAE 9JU 26 
9JU CAD C22 C 0 1 Y N N 8.009  -2.059 -51.346 3.356  -2.831 1.084  CAD 9JU 27 
9JU CAC C23 C 0 1 Y N N 7.627  -2.965 -50.350 4.521  -3.561 1.201  CAC 9JU 28 
9JU CAB C24 C 0 1 Y N N 7.108  -4.217 -50.703 5.428  -3.595 0.157  CAB 9JU 29 
9JU CAA C25 C 0 1 Y N N 6.965  -4.566 -52.049 5.173  -2.898 -1.011 CAA 9JU 30 
9JU CAF C26 C 0 1 Y N N 7.334  -3.651 -53.045 4.009  -2.170 -1.143 CAF 9JU 31 
9JU H1  H1  H 0 1 N N N 7.303  2.410  -58.582 -4.152 2.049  -1.674 H1  9JU 32 
9JU H2  H2  H 0 1 N N N 8.689  1.520  -59.297 -3.909 2.710  -0.039 H2  9JU 33 
9JU H3  H3  H 0 1 N N N 8.016  3.490  -60.760 -6.273 2.940  -0.751 H3  9JU 34 
9JU H4  H4  H 0 1 N N N 8.367  5.850  -59.901 -7.643 0.900  -1.084 H4  9JU 35 
9JU H5  H5  H 0 1 N N N 7.123  4.997  -58.925 -6.332 0.993  -2.284 H5  9JU 36 
9JU H6  H6  H 0 1 N N N 10.440 2.755  -60.672 -5.750 2.580  1.646  H6  9JU 37 
9JU H7  H7  H 0 1 N N N 10.308 4.526  -60.943 -7.303 1.827  1.211  H7  9JU 38 
9JU H8  H8  H 0 1 N N N 12.062 4.016  -59.194 -5.929 0.296  2.595  H8  9JU 39 
9JU H9  H9  H 0 1 N N N 11.050 1.850  -58.375 -3.708 1.166  1.915  H9  9JU 40 
9JU H10 H10 H 0 1 N N N 11.343 2.974  -57.005 -3.807 -0.595 1.672  H10 9JU 41 
9JU H11 H11 H 0 1 N N N 11.158 5.505  -57.360 -5.987 -1.651 1.062  H11 9JU 42 
9JU H12 H12 H 0 1 N N N 10.731 6.157  -58.979 -7.442 -0.644 0.870  H12 9JU 43 
9JU H13 H13 H 0 1 N N N 8.736  6.245  -57.430 -6.511 -1.291 -1.335 H13 9JU 44 
9JU H14 H14 H 0 1 N N N 9.385  4.285  -55.952 -4.147 -1.522 -0.623 H14 9JU 45 
9JU H15 H15 H 0 1 N N N 7.720  4.077  -56.593 -4.290 -0.422 -2.015 H15 9JU 46 
9JU H16 H16 H 0 1 N N N 9.934  1.061  -56.412 -1.937 1.265  -0.716 H16 9JU 47 
9JU H17 H17 H 0 1 N N N 5.344  -0.710 -54.305 -0.050 -3.773 -0.079 H17 9JU 48 
9JU H18 H18 H 0 1 N N N 5.944  -0.454 -52.632 1.010  -3.466 1.317  H18 9JU 49 
9JU H19 H19 H 0 1 N N N 5.914  0.915  -53.794 -0.689 -2.935 1.356  H19 9JU 50 
9JU H20 H20 H 0 1 N N N 10.879 -2.498 -53.102 3.614  0.082  -1.628 H20 9JU 51 
9JU H21 H21 H 0 1 N N N 11.481 -1.901 -54.685 2.481  1.404  -2.002 H21 9JU 52 
9JU H22 H22 H 0 1 N N N 9.418  -4.104 -54.684 2.653  2.212  0.336  H22 9JU 53 
9JU H23 H23 H 0 1 N N N 11.102 -4.511 -54.212 3.785  0.891  0.709  H23 9JU 54 
9JU H24 H24 H 0 1 N N N 11.585 -2.978 -56.423 5.359  1.756  -1.001 H24 9JU 55 
9JU H25 H25 H 0 1 N N N 9.990  -3.675 -56.867 4.226  3.078  -1.375 H25 9JU 56 
9JU H26 H26 H 0 1 N N N 10.798 -5.923 -56.657 4.398  3.886  0.963  H26 9JU 57 
9JU H27 H27 H 0 1 N N N 12.276 -5.394 -55.785 5.531  2.565  1.337  H27 9JU 58 
9JU H28 H28 H 0 1 N N N 11.711 -4.382 -58.600 7.104  3.430  -0.373 H28 9JU 59 
9JU H29 H29 H 0 1 N N N 12.439 -6.004 -58.351 5.971  4.752  -0.747 H29 9JU 60 
9JU H30 H30 H 0 1 N N N 14.038 -4.321 -58.536 7.619  5.417  0.849  H30 9JU 61 
9JU H31 H31 H 0 1 N N N 8.418  -1.098 -51.071 2.649  -2.805 1.900  H31 9JU 62 
9JU H32 H32 H 0 1 N N N 7.732  -2.699 -49.309 4.726  -4.107 2.110  H32 9JU 63 
9JU H33 H33 H 0 1 N N N 6.817  -4.915 -49.932 6.338  -4.168 0.254  H33 9JU 64 
9JU H34 H34 H 0 1 N N N 6.573  -5.535 -52.320 5.885  -2.928 -1.822 H34 9JU 65 
9JU H35 H35 H 0 1 N N N 7.211  -3.914 -54.085 3.808  -1.630 -2.057 H35 9JU 66 
# 
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 
9JU CAY CAX SING N N 1  
9JU CAY CAZ SING N N 2  
9JU CAX CBE SING N N 3  
9JU CAX CAW SING N N 4  
9JU CBE CBC SING N N 5  
9JU CAZ CBB SING N N 6  
9JU CAZ CBA SING N N 7  
9JU CAW CAV SING N N 8  
9JU CBB CBC SING N N 9  
9JU CAR OAS SING N N 10 
9JU CAR CAQ SING N N 11 
9JU CBA CAV SING N N 12 
9JU CBC CBD SING N N 13 
9JU CAV CBD SING N N 14 
9JU CAV NAT SING N N 15 
9JU CAQ CAP SING N N 16 
9JU NAT CAM SING N N 17 
9JU CAP CAO SING N N 18 
9JU OAU CAM DOUB N N 19 
9JU CAM CAJ SING N N 20 
9JU NAI CAJ DOUB Y N 21 
9JU NAI NAH SING Y N 22 
9JU CAJ CAK SING Y N 23 
9JU CAO CAN SING N N 24 
9JU NAH CAN SING N N 25 
9JU NAH CAG SING Y N 26 
9JU CAK CAL SING N N 27 
9JU CAK CAG DOUB Y N 28 
9JU CAG CAE SING N N 29 
9JU CAF CAE DOUB Y N 30 
9JU CAF CAA SING Y N 31 
9JU CAE CAD SING Y N 32 
9JU CAA CAB DOUB Y N 33 
9JU CAD CAC DOUB Y N 34 
9JU CAB CAC SING Y N 35 
9JU CAW H1  SING N N 36 
9JU CAW H2  SING N N 37 
9JU CAX H3  SING N N 38 
9JU CBE H4  SING N N 39 
9JU CBE H5  SING N N 40 
9JU CAY H6  SING N N 41 
9JU CAY H7  SING N N 42 
9JU CAZ H8  SING N N 43 
9JU CBA H9  SING N N 44 
9JU CBA H10 SING N N 45 
9JU CBB H11 SING N N 46 
9JU CBB H12 SING N N 47 
9JU CBC H13 SING N N 48 
9JU CBD H14 SING N N 49 
9JU CBD H15 SING N N 50 
9JU NAT H16 SING N N 51 
9JU CAL H17 SING N N 52 
9JU CAL H18 SING N N 53 
9JU CAL H19 SING N N 54 
9JU CAN H20 SING N N 55 
9JU CAN H21 SING N N 56 
9JU CAO H22 SING N N 57 
9JU CAO H23 SING N N 58 
9JU CAP H24 SING N N 59 
9JU CAP H25 SING N N 60 
9JU CAQ H26 SING N N 61 
9JU CAQ H27 SING N N 62 
9JU CAR H28 SING N N 63 
9JU CAR H29 SING N N 64 
9JU OAS H30 SING N N 65 
9JU CAD H31 SING N N 66 
9JU CAC H32 SING N N 67 
9JU CAB H33 SING N N 68 
9JU CAA H34 SING N N 69 
9JU CAF H35 SING N N 70 
# 
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 
9JU InChI            InChI                1.03  "InChI=1S/C26H35N3O2/c1-18-23(25(31)27-26-15-19-12-20(16-26)14-21(13-19)17-26)28-29(10-6-3-7-11-30)24(18)22-8-4-2-5-9-22/h2,4-5,8-9,19-21,30H,3,6-7,10-17H2,1H3,(H,27,31)/t19-,20+,21-,26-" 
9JU InChIKey         InChI                1.03  FMJXYCCDMAGPLE-AFJPGINASA-N                                                                                                                                                                 
9JU SMILES_CANONICAL CACTVS               3.385 "Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4"                                                                                                                                      
9JU SMILES           CACTVS               3.385 "Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4"                                                                                                                                      
9JU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(n(nc1C(=O)NC23CC4CC(C2)CC(C4)C3)CCCCCO)c5ccccc5"                                                                                                                                      
9JU SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(n(nc1C(=O)NC23CC4CC(C2)CC(C4)C3)CCCCCO)c5ccccc5"                                                                                                                                      
# 
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 
9JU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1-adamantyl)-4-methyl-1-(5-oxidanylpentyl)-5-phenyl-pyrazole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9JU "Create component" 2018-05-16 RCSB 
9JU "Initial release"  2019-01-30 RCSB 
# 
