data_H67 # _chem_comp.id H67 _chem_comp.name "2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-06-07 _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 496.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H67 _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 6DQD _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 H67 C10 C1 C 0 1 Y N N -23.200 20.755 0.869 -1.563 1.791 0.009 C10 H67 1 H67 C13 C2 C 0 1 N N N -25.942 22.049 -0.620 -2.445 -1.277 -1.218 C13 H67 2 H67 C15 C3 C 0 1 N N N -23.347 24.148 0.922 -4.552 -1.002 1.154 C15 H67 3 H67 C20 C4 C 0 1 N N N -22.919 29.063 -0.958 -8.739 0.348 -1.661 C20 H67 4 H67 C21 C5 C 0 1 N N N -21.861 28.741 0.043 -7.695 -0.761 -1.816 C21 H67 5 H67 C22 C6 C 0 1 N N N -21.495 27.255 0.055 -7.144 -1.132 -0.437 C22 H67 6 H67 C24 C7 C 0 1 Y N N -25.912 21.374 3.347 0.676 -1.040 0.684 C24 H67 7 H67 C26 C8 C 0 1 Y N N -27.082 22.781 4.890 2.504 -2.554 0.277 C26 H67 8 H67 C28 C9 C 0 1 Y N N -28.416 24.515 6.084 4.412 -4.097 -0.168 C28 H67 9 H67 C02 C10 C 0 1 N N N -23.405 19.222 7.766 4.488 4.347 -0.451 C02 H67 10 H67 C03 C11 C 0 1 Y N N -23.462 18.762 6.309 3.856 3.146 0.142 C03 H67 11 H67 C04 C12 C 0 1 Y N N -23.348 17.412 6.018 4.606 2.241 0.902 C04 H67 12 H67 C05 C13 C 0 1 Y N N -23.398 16.965 4.709 3.980 1.133 1.438 C05 H67 13 H67 C07 C14 C 0 1 Y N N -23.667 19.114 3.952 1.945 1.750 0.537 C07 H67 14 H67 C11 C15 C 0 1 Y N N -24.354 21.446 1.286 -1.341 0.427 0.206 C11 H67 15 H67 C12 C16 C 0 1 N N S -25.079 22.565 0.531 -2.389 -0.655 0.179 C12 H67 16 H67 C16 C17 C 0 1 N N N -22.328 24.986 0.139 -5.877 -0.297 1.449 C16 H67 17 H67 C18 C18 C 0 1 N N N -23.716 26.690 -0.843 -7.533 1.113 0.387 C18 H67 18 H67 C19 C19 C 0 1 N N N -24.107 28.168 -0.842 -8.095 1.552 -0.967 C19 H67 19 H67 C23 C20 C 0 1 Y N N -24.688 20.913 2.550 -0.005 0.248 0.427 C23 H67 20 H67 C25 C21 C 0 1 Y N N -25.896 22.439 4.241 1.869 -1.342 0.030 C25 H67 21 H67 C27 C22 C 0 1 Y N N -27.174 23.932 5.886 3.775 -2.882 -0.415 C27 H67 22 H67 C29 C23 C 0 1 Y N N -28.572 25.567 6.967 5.594 -4.397 -0.815 C29 H67 23 H67 C30 C24 C 0 1 Y N N -27.475 26.046 7.658 6.143 -3.497 -1.710 C30 H67 24 H67 C31 C25 C 0 1 Y N N -26.240 25.464 7.451 5.512 -2.293 -1.963 C31 H67 25 H67 C32 C26 C 0 1 Y N N -26.072 24.406 6.570 4.336 -1.977 -1.314 C32 H67 26 H67 C33 C27 C 0 1 Y N N -28.256 22.097 4.629 1.944 -3.461 1.176 C33 H67 27 H67 C34 C28 C 0 1 Y N N -28.270 21.050 3.731 0.767 -3.153 1.830 C34 H67 28 H67 C35 C29 C 0 1 Y N N -27.096 20.704 3.093 0.128 -1.954 1.586 C35 H67 29 H67 C36 C30 C 0 1 Y N N -23.616 19.636 5.242 2.495 2.889 -0.038 C36 H67 30 H67 N06 N1 N 0 1 Y N N -23.545 17.820 3.727 2.694 0.920 1.243 N06 H67 31 H67 N08 N2 N 0 1 Y N N -23.796 19.975 2.794 0.585 1.479 0.367 N08 H67 32 H67 N09 N3 N 0 1 Y N N -22.910 19.889 1.803 -0.419 2.419 0.104 N09 H67 33 H67 N17 N4 N 0 1 N N N -22.700 26.393 0.204 -6.538 0.052 0.185 N17 H67 34 H67 O01 O1 O 0 1 N N N -24.134 20.161 8.177 3.821 5.122 -1.108 O01 H67 35 H67 O14 O2 O 0 1 N N N -24.097 23.412 -0.015 -3.663 -0.093 0.501 O14 H67 36 H67 O37 O3 O 0 1 N N N -22.621 18.638 8.560 5.800 4.580 -0.263 O37 H67 37 H67 H1 H1 H 0 1 N N N -22.656 20.912 -0.051 -2.519 2.251 -0.193 H1 H67 38 H67 H2 H2 H 0 1 N N N -26.722 21.382 -0.224 -2.698 -0.508 -1.948 H2 H67 39 H67 H3 H3 H 0 1 N N N -26.414 22.899 -1.134 -1.473 -1.706 -1.463 H3 H67 40 H67 H4 H4 H 0 1 N N N -25.312 21.495 -1.331 -3.203 -2.060 -1.237 H4 H67 41 H67 H5 H5 H 0 1 N N N -24.011 24.808 1.500 -4.104 -1.341 2.088 H5 H67 42 H67 H6 H6 H 0 1 N N N -22.824 23.463 1.606 -4.733 -1.860 0.506 H6 H67 43 H67 H7 H7 H 0 1 N N N -22.494 28.956 -1.967 -9.103 0.646 -2.644 H7 H67 44 H67 H8 H8 H 0 1 N N N -23.244 30.103 -0.805 -9.571 -0.017 -1.059 H8 H67 45 H67 H9 H9 H 0 1 N N N -20.960 29.324 -0.197 -8.158 -1.636 -2.270 H9 H67 46 H67 H10 H10 H 0 1 N N N -22.224 29.022 1.042 -6.881 -0.408 -2.450 H10 H67 47 H67 H11 H11 H 0 1 N N N -20.992 27.004 -0.890 -7.956 -1.497 0.192 H11 H67 48 H67 H12 H12 H 0 1 N N N -20.813 27.063 0.896 -6.389 -1.911 -0.545 H12 H67 49 H67 H13 H13 H 0 1 N N N -29.272 24.143 5.542 3.984 -4.800 0.531 H13 H67 50 H67 H14 H14 H 0 1 N N N -23.219 16.701 6.821 5.661 2.407 1.066 H14 H67 51 H67 H15 H15 H 0 1 N N N -23.316 15.909 4.497 4.554 0.431 2.025 H15 H67 52 H67 H16 H16 H 0 1 N N N -25.718 23.116 1.237 -2.136 -1.424 0.909 H16 H67 53 H67 H17 H17 H 0 1 N N N -22.315 24.659 -0.911 -6.521 -0.961 2.025 H17 H67 54 H67 H18 H18 H 0 1 N N N -21.328 24.851 0.578 -5.686 0.610 2.022 H18 H67 55 H67 H19 H19 H 0 1 N N N -24.613 26.083 -0.653 -7.061 1.965 0.877 H19 H67 56 H67 H20 H20 H 0 1 N N N -23.300 26.431 -1.828 -8.343 0.737 1.012 H20 H67 57 H67 H21 H21 H 0 1 N N N -24.632 28.395 0.098 -7.288 1.941 -1.588 H21 H67 58 H67 H22 H22 H 0 1 N N N -24.778 28.358 -1.692 -8.845 2.328 -0.816 H22 H67 59 H67 H23 H23 H 0 1 N N N -24.986 22.989 4.428 2.299 -0.637 -0.666 H23 H67 60 H67 H24 H24 H 0 1 N N N -29.545 26.012 7.116 6.091 -5.336 -0.621 H24 H67 61 H67 H25 H25 H 0 1 N N N -27.583 26.866 8.352 7.069 -3.736 -2.214 H25 H67 62 H67 H26 H26 H 0 1 N N N -25.383 25.842 7.989 5.945 -1.594 -2.663 H26 H67 63 H67 H27 H27 H 0 1 N N N -25.099 23.962 6.422 3.846 -1.035 -1.509 H27 H67 64 H67 H28 H28 H 0 1 N N N -29.168 22.385 5.132 2.437 -4.403 1.369 H28 H67 65 H67 H29 H29 H 0 1 N N N -29.184 20.510 3.531 0.338 -3.859 2.526 H29 H67 66 H67 H30 H30 H 0 1 N N N -27.101 19.893 2.380 -0.796 -1.722 2.093 H30 H67 67 H67 H31 H31 H 0 1 N N N -23.695 20.700 5.409 1.881 3.565 -0.614 H31 H67 68 H67 H33 H33 H 0 1 N N N -22.701 19.023 9.425 6.168 5.377 -0.669 H33 H67 69 # # 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 H67 C20 C19 SING N N 1 H67 C20 C21 SING N N 2 H67 C18 C19 SING N N 3 H67 C18 N17 SING N N 4 H67 C13 C12 SING N N 5 H67 O14 C12 SING N N 6 H67 O14 C15 SING N N 7 H67 C21 C22 SING N N 8 H67 C22 N17 SING N N 9 H67 C16 N17 SING N N 10 H67 C16 C15 SING N N 11 H67 C12 C11 SING N N 12 H67 C10 C11 SING Y N 13 H67 C10 N09 DOUB Y N 14 H67 C11 C23 DOUB Y N 15 H67 N09 N08 SING Y N 16 H67 C23 N08 SING Y N 17 H67 C23 C24 SING N N 18 H67 N08 C07 SING N N 19 H67 C35 C24 DOUB Y N 20 H67 C35 C34 SING Y N 21 H67 C24 C25 SING Y N 22 H67 N06 C07 DOUB Y N 23 H67 N06 C05 SING Y N 24 H67 C34 C33 DOUB Y N 25 H67 C07 C36 SING Y N 26 H67 C25 C26 DOUB Y N 27 H67 C33 C26 SING Y N 28 H67 C05 C04 DOUB Y N 29 H67 C26 C27 SING N N 30 H67 C36 C03 DOUB Y N 31 H67 C27 C28 DOUB Y N 32 H67 C27 C32 SING Y N 33 H67 C04 C03 SING Y N 34 H67 C28 C29 SING Y N 35 H67 C03 C02 SING N N 36 H67 C32 C31 DOUB Y N 37 H67 C29 C30 DOUB Y N 38 H67 C31 C30 SING Y N 39 H67 C02 O01 DOUB N N 40 H67 C02 O37 SING N N 41 H67 C10 H1 SING N N 42 H67 C13 H2 SING N N 43 H67 C13 H3 SING N N 44 H67 C13 H4 SING N N 45 H67 C15 H5 SING N N 46 H67 C15 H6 SING N N 47 H67 C20 H7 SING N N 48 H67 C20 H8 SING N N 49 H67 C21 H9 SING N N 50 H67 C21 H10 SING N N 51 H67 C22 H11 SING N N 52 H67 C22 H12 SING N N 53 H67 C28 H13 SING N N 54 H67 C04 H14 SING N N 55 H67 C05 H15 SING N N 56 H67 C12 H16 SING N N 57 H67 C16 H17 SING N N 58 H67 C16 H18 SING N N 59 H67 C18 H19 SING N N 60 H67 C18 H20 SING N N 61 H67 C19 H21 SING N N 62 H67 C19 H22 SING N N 63 H67 C25 H23 SING N N 64 H67 C29 H24 SING N N 65 H67 C30 H25 SING N N 66 H67 C31 H26 SING N N 67 H67 C32 H27 SING N N 68 H67 C33 H28 SING N N 69 H67 C34 H29 SING N N 70 H67 C35 H30 SING N N 71 H67 C36 H31 SING N N 72 H67 O37 H33 SING N N 73 # # 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 H67 SMILES ACDLabs 12.01 "c4c(c(c2cc(c1ccccc1)ccc2)n(c3cc(C(=O)O)ccn3)n4)C(C)OCCN5CCCCC5" H67 InChI InChI 1.03 "InChI=1S/C30H32N4O3/c1-22(37-18-17-33-15-6-3-7-16-33)27-21-32-34(28-20-26(30(35)36)13-14-31-28)29(27)25-12-8-11-24(19-25)23-9-4-2-5-10-23/h2,4-5,8-14,19-22H,3,6-7,15-18H2,1H3,(H,35,36)/t22-/m0/s1" H67 InChIKey InChI 1.03 LYCMOOQJGJJWEY-QFIPXVFZSA-N H67 SMILES_CANONICAL CACTVS 3.385 "C[C@H](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5ccccc5" H67 SMILES CACTVS 3.385 "C[CH](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5ccccc5" H67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5" H67 SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5" # # 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 H67 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid" H67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[5-(3-phenylphenyl)-4-[(1~{S})-1-(2-piperidin-1-ylethoxy)ethyl]pyrazol-1-yl]pyridine-4-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H67 "Create component" 2018-06-11 RCSB H67 "Initial release" 2019-06-12 RCSB ##