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 #