data_O37 # _chem_comp.id O37 _chem_comp.name "N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H31 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-05 _chem_comp.pdbx_modified_date 2019-09-06 _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 486.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O37 _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 6P5V _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 O37 N N1 N 0 1 N N N 15.297 -10.129 -7.384 2.047 -0.342 0.522 N O37 1 O37 CA C1 C 0 1 N N S 14.998 -9.636 -8.760 0.637 -0.575 0.846 CA O37 2 O37 C C2 C 0 1 N N N 13.709 -9.177 -8.972 -0.073 -1.077 -0.379 C O37 3 O37 O O1 O 0 1 N N N 12.928 -9.083 -8.016 0.578 -1.577 -1.272 O O37 4 O37 CB C3 C 0 1 N N S 15.755 -10.350 -9.908 0.016 0.732 1.351 CB O37 5 O37 CG C4 C 0 1 Y N N 15.483 -11.730 -9.924 0.446 1.873 0.465 CG O37 6 O37 CD1 C5 C 0 1 Y N N 16.617 -12.557 -9.812 0.130 1.860 -0.880 CD1 O37 7 O37 CD2 C6 C 0 1 Y N N 14.236 -12.320 -9.886 1.151 2.935 1.001 CD2 O37 8 O37 CE1 C7 C 0 1 Y N N 16.484 -13.943 -9.767 0.524 2.906 -1.693 CE1 O37 9 O37 CE2 C8 C 0 1 Y N N 14.101 -13.702 -9.835 1.545 3.983 0.190 CE2 O37 10 O37 CZ C9 C 0 1 Y N N 15.223 -14.514 -9.770 1.235 3.967 -1.159 CZ O37 11 O37 CAA C10 C 0 1 N N N 10.984 -9.856 -10.500 -2.381 -3.130 -1.196 CAA O37 12 O37 CAB C11 C 0 1 N N N 11.829 -8.617 -10.333 -2.106 -1.682 -1.606 CAB O37 13 O37 CAH C12 C 0 1 N N N 16.490 -10.160 -6.782 2.925 -1.364 0.564 CAH O37 14 O37 CAJ C13 C 0 1 Y N N 16.507 -10.672 -5.479 4.347 -1.130 0.231 CAJ O37 15 O37 CAK C14 C 0 1 Y N N 15.447 -11.358 -4.889 5.259 -2.186 0.274 CAK O37 16 O37 CAL C15 C 0 1 Y N N 15.492 -11.747 -3.553 6.584 -1.962 -0.039 CAL O37 17 O37 CAM C16 C 0 1 Y N N 16.528 -11.322 -2.729 7.009 -0.694 -0.393 CAM O37 18 O37 CAN C17 C 0 1 Y N N 17.538 -10.553 -3.285 6.110 0.357 -0.437 CAN O37 19 O37 CAO C18 C 0 1 Y N N 17.511 -10.193 -4.631 4.781 0.145 -0.133 CAO O37 20 O37 CAP C19 C 0 1 N N N 14.466 -12.524 -3.020 7.570 -3.100 0.007 CAP O37 21 O37 CAY C20 C 0 1 Y N N 15.278 -9.719 -11.143 -1.484 0.592 1.308 CAY O37 22 O37 CAZ C21 C 0 1 Y N N 14.030 -9.271 -11.315 -2.119 -0.224 0.410 CAZ O37 23 O37 CBC C22 C 0 1 Y N N 15.723 -9.655 -12.373 -2.453 1.201 2.092 CBC O37 24 O37 CBD C23 C 0 1 N N N 17.043 -10.225 -12.870 -2.199 2.175 3.214 CBD O37 25 O37 CBE C24 C 0 1 N N S 13.002 -8.113 -13.185 -4.494 -0.810 -0.119 CBE O37 26 O37 CBF C25 C 0 1 N N N 13.020 -6.694 -13.076 -5.131 0.151 -1.125 CBF O37 27 O37 CBG C26 C 0 1 N N N 11.994 -5.871 -13.550 -6.376 -0.457 -1.702 CBG O37 28 O37 CBH C27 C 0 1 N N N 10.815 -6.443 -13.968 -7.006 -1.458 -1.176 CBH O37 29 O37 CBI C28 C 0 1 N N N 10.692 -7.812 -13.902 -6.573 -2.158 0.079 CBI O37 30 O37 CBJ C29 C 0 1 N N N 11.716 -8.531 -13.311 -5.581 -1.286 0.853 CBJ O37 31 O37 FAV F1 F 0 1 N N N 15.079 -15.837 -9.731 1.620 4.991 -1.953 FAV O37 32 O37 NAC N2 N 0 1 N N N 13.260 -9.005 -10.228 -1.413 -0.990 -0.516 NAC O37 33 O37 NBA N3 N 0 1 Y N N 13.874 -8.471 -12.349 -3.439 -0.116 0.624 NBA O37 34 O37 NBB N4 N 0 1 Y N N 14.849 -8.987 -13.121 -3.629 0.781 1.688 NBB O37 35 O37 OAI O2 O 0 1 N N N 17.530 -9.974 -7.400 2.549 -2.477 0.876 OAI O37 36 O37 H H1 H 0 1 N N N 14.521 -10.473 -6.855 2.347 0.546 0.273 H O37 37 O37 HA H2 H 0 1 N N N 15.551 -8.685 -8.743 0.571 -1.328 1.631 HA O37 38 O37 HB H3 H 0 1 N N N 16.833 -10.167 -9.788 0.339 0.920 2.375 HB O37 39 O37 HD1 H4 H 0 1 N N N 17.600 -12.112 -9.760 -0.424 1.032 -1.297 HD1 O37 40 O37 HD2 H5 H 0 1 N N N 13.353 -11.699 -9.896 1.393 2.947 2.053 HD2 O37 41 O37 HE1 H6 H 0 1 N N N 17.362 -14.570 -9.730 0.278 2.895 -2.745 HE1 O37 42 O37 HE2 H7 H 0 1 N N N 13.117 -14.146 -9.846 2.096 4.812 0.608 HE2 O37 43 O37 HAC H8 H 0 1 N N N 9.925 -9.570 -10.578 -1.437 -3.634 -0.987 HAC O37 44 O37 HAA H9 H 0 1 N N N 11.289 -10.387 -11.414 -3.006 -3.143 -0.303 HAA O37 45 O37 HAB H10 H 0 1 N N N 11.123 -10.514 -9.630 -2.896 -3.645 -2.007 HAB O37 46 O37 HAD H11 H 0 1 N N N 11.690 -7.958 -11.203 -1.481 -1.669 -2.499 HAD O37 47 O37 HAE H12 H 0 1 N N N 11.525 -8.086 -9.419 -3.049 -1.178 -1.815 HAE O37 48 O37 HAK H13 H 0 1 N N N 14.574 -11.592 -5.480 4.928 -3.176 0.551 HAK O37 49 O37 HAM H14 H 0 1 N N N 16.545 -11.585 -1.682 8.047 -0.523 -0.636 HAM O37 50 O37 HAN H15 H 0 1 N N N 18.360 -10.227 -2.665 6.448 1.345 -0.715 HAN O37 51 O37 HAO H16 H 0 1 N N N 18.274 -9.537 -5.024 4.080 0.965 -0.172 HAO O37 52 O37 HAR H17 H 0 1 N N N 14.719 -13.589 -3.127 7.611 -3.585 -0.969 HAR O37 53 O37 HAP H18 H 0 1 N N N 14.339 -12.282 -1.954 8.557 -2.715 0.263 HAP O37 54 O37 HAQ H19 H 0 1 N N N 13.530 -12.314 -3.558 7.256 -3.823 0.759 HAQ O37 55 O37 HBD H21 H 0 1 N N N 17.161 -9.999 -13.940 -2.187 3.191 2.817 HBD O37 56 O37 HE3 H22 H 0 1 N N N 17.873 -9.773 -12.307 -2.989 2.086 3.959 HE3 O37 57 O37 HE4 H23 H 0 1 N N N 17.050 -11.315 -12.722 -1.237 1.955 3.676 HE4 O37 58 O37 H2 H24 H 0 1 N N N 13.448 -8.303 -14.173 -4.069 -1.664 -0.646 H2 O37 59 O37 HBF H25 H 0 1 N N N 13.933 -6.364 -13.593 -5.384 1.085 -0.623 HBF O37 60 O37 H3 H26 H 0 1 N N N 13.108 -6.476 -12.001 -4.424 0.353 -1.930 H3 O37 61 O37 HBG H27 H 0 1 N N N 12.126 -4.800 -13.587 -6.772 -0.032 -2.613 HBG O37 62 O37 HBH H28 H 0 1 N N N 10.005 -5.832 -14.339 -7.898 -1.812 -1.671 HBH O37 63 O37 HBI H29 H 0 1 N N N 9.772 -8.030 -13.339 -7.445 -2.353 0.703 HBI O37 64 O37 H4 H30 H 0 1 N N N 10.587 -8.181 -14.933 -6.097 -3.103 -0.181 H4 O37 65 O37 HBJ H31 H 0 1 N N N 11.374 -8.734 -12.285 -5.126 -1.871 1.653 HBJ O37 66 O37 H5 H32 H 0 1 N N N 11.771 -9.475 -13.873 -6.100 -0.425 1.273 H5 O37 67 # # 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 O37 CBH CBI SING N N 1 O37 CBH CBG DOUB N N 2 O37 CBI CBJ SING N N 3 O37 CBG CBF SING N N 4 O37 CBJ CBE SING N N 5 O37 CBE CBF SING N N 6 O37 CBE NBA SING N N 7 O37 NBB CBC DOUB Y N 8 O37 NBB NBA SING Y N 9 O37 CBD CBC SING N N 10 O37 CBC CAY SING Y N 11 O37 NBA CAZ SING Y N 12 O37 CAZ CAY DOUB Y N 13 O37 CAZ NAC SING N N 14 O37 CAY CB SING N N 15 O37 CAA CAB SING N N 16 O37 CAB NAC SING N N 17 O37 NAC C SING N N 18 O37 CG CB SING N N 19 O37 CG CD2 DOUB Y N 20 O37 CG CD1 SING Y N 21 O37 CB CA SING N N 22 O37 CD2 CE2 SING Y N 23 O37 CE2 CZ DOUB Y N 24 O37 CD1 CE1 DOUB Y N 25 O37 CZ CE1 SING Y N 26 O37 CZ FAV SING N N 27 O37 C CA SING N N 28 O37 C O DOUB N N 29 O37 CA N SING N N 30 O37 OAI CAH DOUB N N 31 O37 N CAH SING N N 32 O37 CAH CAJ SING N N 33 O37 CAJ CAK DOUB Y N 34 O37 CAJ CAO SING Y N 35 O37 CAK CAL SING Y N 36 O37 CAO CAN DOUB Y N 37 O37 CAL CAP SING N N 38 O37 CAL CAM DOUB Y N 39 O37 CAN CAM SING Y N 40 O37 N H SING N N 41 O37 CA HA SING N N 42 O37 CB HB SING N N 43 O37 CD1 HD1 SING N N 44 O37 CD2 HD2 SING N N 45 O37 CE1 HE1 SING N N 46 O37 CE2 HE2 SING N N 47 O37 CAA HAC SING N N 48 O37 CAA HAA SING N N 49 O37 CAA HAB SING N N 50 O37 CAB HAD SING N N 51 O37 CAB HAE SING N N 52 O37 CAK HAK SING N N 53 O37 CAM HAM SING N N 54 O37 CAN HAN SING N N 55 O37 CAO HAO SING N N 56 O37 CAP HAR SING N N 57 O37 CAP HAP SING N N 58 O37 CAP HAQ SING N N 59 O37 CBD HBD SING N N 60 O37 CBD HE3 SING N N 61 O37 CBD HE4 SING N N 62 O37 CBE H2 SING N N 63 O37 CBF HBF SING N N 64 O37 CBF H3 SING N N 65 O37 CBG HBG SING N N 66 O37 CBH HBH SING N N 67 O37 CBI HBI SING N N 68 O37 CBI H4 SING N N 69 O37 CBJ HBJ SING N N 70 O37 CBJ H5 SING N N 71 # # 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 O37 SMILES ACDLabs 12.01 "N(C(c1cc(C)ccc1)=O)C2C(=O)N(CC)c4c(C2c3ccc(cc3)F)c(C)nn4C5CC=CCC5" O37 InChI InChI 1.03 "InChI=1S/C29H31FN4O2/c1-4-33-28-24(19(3)32-34(28)23-11-6-5-7-12-23)25(20-13-15-22(30)16-14-20)26(29(33)36)31-27(35)21-10-8-9-18(2)17-21/h5-6,8-10,13-17,23,25-26H,4,7,11-12H2,1-3H3,(H,31,35)/t23-,25+,26+/m1/s1" O37 InChIKey InChI 1.03 DRGYLPYZJGVISN-AFESJLNVSA-N O37 SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c3ccc(F)cc3)c4c(C)nn([C@H]5CCC=CC5)c14" O37 SMILES CACTVS 3.385 "CCN1C(=O)[CH](NC(=O)c2cccc(C)c2)[CH](c3ccc(F)cc3)c4c(C)nn([CH]5CCC=CC5)c14" O37 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2c(c(nn2[C@H]3CCC=CC3)C)[C@@H]([C@@H](C1=O)NC(=O)c4cccc(c4)C)c5ccc(cc5)F" O37 SMILES "OpenEye OEToolkits" 2.0.7 "CCN1c2c(c(nn2C3CCC=CC3)C)C(C(C1=O)NC(=O)c4cccc(c4)C)c5ccc(cc5)F" # # 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 O37 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide" O37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(4~{S},5~{S})-1-[(1~{S})-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxidanylidene-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]-3-methyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O37 "Create component" 2019-06-05 RCSB O37 "Initial release" 2019-09-11 RCSB ##