data_H6A # _chem_comp.id H6A _chem_comp.name "2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 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 482.574 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6A _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 6DQE _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 H6A C02 C1 C 0 1 N N N -23.525 18.300 7.757 5.813 -2.848 -0.790 C02 H6A 1 H6A C04 C2 C 0 1 Y N N -23.592 17.804 6.319 5.054 -1.621 -0.456 C04 H6A 2 H6A C05 C3 C 0 1 Y N N -23.582 16.440 6.078 5.694 -0.513 0.111 C05 H6A 3 H6A C06 C4 C 0 1 Y N N -23.644 15.998 4.770 4.951 0.613 0.408 C06 H6A 4 H6A C08 C5 C 0 1 Y N N -23.720 18.154 3.980 3.011 -0.365 -0.375 C08 H6A 5 H6A C10 C6 C 0 1 Y N N -24.382 20.126 2.605 0.762 0.552 0.039 C10 H6A 6 H6A C11 C7 C 0 1 Y N N -25.213 20.945 3.596 1.089 1.490 1.135 C11 H6A 7 H6A C12 C8 C 0 1 Y N N -24.710 22.156 4.043 1.003 2.867 0.927 C12 H6A 8 H6A C13 C9 C 0 1 Y N N -25.437 22.925 4.935 1.310 3.737 1.954 C13 H6A 9 H6A C14 C10 C 0 1 Y N N -26.671 22.477 5.374 1.702 3.247 3.186 C14 H6A 10 H6A C15 C11 C 0 1 Y N N -27.177 21.268 4.923 1.789 1.882 3.398 C15 H6A 11 H6A C16 C12 C 0 1 Y N N -26.449 20.497 4.028 1.480 1.002 2.382 C16 H6A 12 H6A C18 C13 C 0 1 Y N N -24.114 20.505 1.270 -0.473 0.345 -0.508 C18 H6A 13 H6A C35 C14 C 0 1 Y N N -23.324 19.463 0.746 -0.340 -0.613 -1.514 C35 H6A 14 H6A C37 C15 C 0 1 Y N N -23.654 18.693 5.252 3.682 -1.536 -0.704 C37 H6A 15 H6A N07 N1 N 0 1 Y N N -23.708 16.852 3.767 3.656 0.655 0.165 N07 H6A 16 H6A N09 N2 N 0 1 Y N N -23.770 18.978 2.793 1.639 -0.265 -0.617 N09 H6A 17 H6A N36 N3 N 0 1 Y N N -23.147 18.583 1.690 0.915 -0.978 -1.581 N36 H6A 18 H6A O01 O1 O 0 1 N N N -22.798 17.687 8.581 7.135 -2.910 -0.544 O01 H6A 19 H6A O03 O2 O 0 1 N N N -24.192 19.304 8.110 5.241 -3.800 -1.282 O03 H6A 20 H6A C19 C16 C 0 1 N N R -24.580 21.745 0.503 -1.751 1.031 -0.099 C19 H6A 21 H6A C21 C17 C 0 1 N N N -22.556 22.763 1.084 -3.983 0.355 0.455 C21 H6A 22 H6A C22 C18 C 0 1 N N N -21.784 23.875 0.365 -5.109 -0.585 0.020 C22 H6A 23 H6A C24 C19 C 0 1 N N N -23.207 25.411 -0.793 -5.632 -2.905 -0.431 C24 H6A 24 H6A C25 C20 C 0 1 N N N -23.794 26.820 -0.856 -5.080 -4.331 -0.359 C25 H6A 25 H6A C26 C21 C 0 1 N N N -22.763 27.868 -0.610 -4.853 -4.713 1.106 C26 H6A 26 H6A C27 C22 C 0 1 N N N -22.036 27.628 0.667 -3.894 -3.704 1.745 C27 H6A 27 H6A C28 C23 C 0 1 N N N -21.440 26.222 0.729 -4.480 -2.296 1.613 C28 H6A 28 H6A C29 C24 C 0 1 Y N N -26.105 21.807 0.575 -1.878 2.339 -0.835 C29 H6A 29 H6A C30 C25 C 0 1 Y N N -26.832 20.807 -0.049 -2.253 2.350 -2.166 C30 H6A 30 H6A C31 C26 C 0 1 Y N N -28.214 20.818 -0.008 -2.370 3.550 -2.842 C31 H6A 31 H6A C32 C27 C 0 1 Y N N -28.872 21.831 0.668 -2.111 4.740 -2.187 C32 H6A 32 H6A C33 C28 C 0 1 Y N N -28.146 22.830 1.299 -1.736 4.729 -0.856 C33 H6A 33 H6A C34 C29 C 0 1 Y N N -26.761 22.820 1.255 -1.624 3.529 -0.179 C34 H6A 34 H6A N23 N4 N 0 1 N N N -22.452 25.160 0.465 -4.678 -1.979 0.193 N23 H6A 35 H6A O20 O3 O 0 1 N N N -23.937 22.920 0.907 -2.864 0.194 -0.419 O20 H6A 36 H6A H1 H1 H 0 1 N N N -23.527 15.736 6.895 6.754 -0.538 0.315 H1 H6A 37 H6A H2 H2 H 0 1 N N N -23.640 14.937 4.566 5.438 1.471 0.846 H2 H6A 38 H6A H3 H3 H 0 1 N N N -23.748 22.501 3.694 0.698 3.252 -0.035 H3 H6A 39 H6A H4 H4 H 0 1 N N N -25.044 23.868 5.286 1.244 4.803 1.794 H4 H6A 40 H6A H5 H5 H 0 1 N N N -27.242 23.072 6.071 1.941 3.932 3.986 H5 H6A 41 H6A H6 H6 H 0 1 N N N -28.141 20.925 5.269 2.097 1.506 4.363 H6 H6A 42 H6A H7 H7 H 0 1 N N N -26.843 19.557 3.672 1.544 -0.063 2.550 H7 H6A 43 H6A H8 H8 H 0 1 N N N -22.934 19.404 -0.260 -1.140 -0.991 -2.133 H8 H6A 44 H6A H9 H9 H 0 1 N N N -23.651 19.761 5.410 3.152 -2.368 -1.145 H9 H6A 45 H6A H10 H10 H 0 1 N N N -22.860 18.106 9.431 7.587 -3.733 -0.775 H10 H6A 46 H6A H11 H11 H 0 1 N N N -24.327 21.568 -0.553 -1.735 1.219 0.975 H11 H6A 47 H6A H12 H12 H 0 1 N N N -22.249 21.789 0.676 -4.333 1.386 0.412 H12 H6A 48 H6A H13 H13 H 0 1 N N N -22.324 22.800 2.159 -3.684 0.115 1.476 H13 H6A 49 H6A H14 H14 H 0 1 N N N -21.686 23.608 -0.698 -5.993 -0.400 0.631 H14 H6A 50 H6A H15 H15 H 0 1 N N N -20.784 23.960 0.815 -5.348 -0.405 -1.028 H15 H6A 51 H6A H16 H16 H 0 1 N N N -24.029 24.684 -0.861 -5.781 -2.626 -1.473 H16 H6A 52 H6A H17 H17 H 0 1 N N N -22.526 25.275 -1.646 -6.584 -2.857 0.098 H17 H6A 53 H6A H18 H18 H 0 1 N N N -24.230 26.978 -1.853 -5.795 -5.021 -0.808 H18 H6A 54 H6A H19 H19 H 0 1 N N N -24.581 26.911 -0.093 -4.135 -4.383 -0.900 H19 H6A 55 H6A H20 H20 H 0 1 N N N -22.041 27.861 -1.440 -5.804 -4.698 1.638 H20 H6A 56 H6A H21 H21 H 0 1 N N N -23.256 28.850 -0.562 -4.420 -5.711 1.160 H21 H6A 57 H6A H22 H22 H 0 1 N N N -21.223 28.363 0.757 -3.762 -3.945 2.800 H22 H6A 58 H6A H23 H23 H 0 1 N N N -22.738 27.754 1.505 -2.931 -3.746 1.238 H23 H6A 59 H6A H24 H24 H 0 1 N N N -21.015 26.063 1.731 -5.437 -2.251 2.132 H24 H6A 60 H6A H25 H25 H 0 1 N N N -20.642 26.144 -0.024 -3.793 -1.574 2.054 H25 H6A 61 H6A H26 H26 H 0 1 N N N -26.317 20.014 -0.571 -2.455 1.420 -2.677 H26 H6A 62 H6A H27 H27 H 0 1 N N N -28.778 20.040 -0.501 -2.662 3.558 -3.881 H27 H6A 63 H6A H28 H28 H 0 1 N N N -29.951 21.843 0.704 -2.201 5.677 -2.715 H28 H6A 64 H6A H29 H29 H 0 1 N N N -28.662 23.619 1.827 -1.534 5.659 -0.345 H29 H6A 65 H6A H30 H30 H 0 1 N N N -26.196 23.597 1.748 -1.335 3.521 0.861 H30 H6A 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 H6A C25 C24 SING N N 1 H6A C25 C26 SING N N 2 H6A C24 N23 SING N N 3 H6A C26 C27 SING N N 4 H6A C30 C31 DOUB Y N 5 H6A C30 C29 SING Y N 6 H6A C31 C32 SING Y N 7 H6A C22 N23 SING N N 8 H6A C22 C21 SING N N 9 H6A N23 C28 SING N N 10 H6A C19 C29 SING N N 11 H6A C19 O20 SING N N 12 H6A C19 C18 SING N N 13 H6A C29 C34 DOUB Y N 14 H6A C27 C28 SING N N 15 H6A C32 C33 DOUB Y N 16 H6A C35 C18 SING Y N 17 H6A C35 N36 DOUB Y N 18 H6A O20 C21 SING N N 19 H6A C34 C33 SING Y N 20 H6A C18 C10 DOUB Y N 21 H6A N36 N09 SING Y N 22 H6A C10 N09 SING Y N 23 H6A C10 C11 SING N N 24 H6A N09 C08 SING N N 25 H6A C11 C16 DOUB Y N 26 H6A C11 C12 SING Y N 27 H6A N07 C08 DOUB Y N 28 H6A N07 C06 SING Y N 29 H6A C08 C37 SING Y N 30 H6A C16 C15 SING Y N 31 H6A C12 C13 DOUB Y N 32 H6A C06 C05 DOUB Y N 33 H6A C15 C14 DOUB Y N 34 H6A C13 C14 SING Y N 35 H6A C37 C04 DOUB Y N 36 H6A C05 C04 SING Y N 37 H6A C04 C02 SING N N 38 H6A C02 O03 DOUB N N 39 H6A C02 O01 SING N N 40 H6A C05 H1 SING N N 41 H6A C06 H2 SING N N 42 H6A C12 H3 SING N N 43 H6A C13 H4 SING N N 44 H6A C14 H5 SING N N 45 H6A C15 H6 SING N N 46 H6A C16 H7 SING N N 47 H6A C35 H8 SING N N 48 H6A C37 H9 SING N N 49 H6A O01 H10 SING N N 50 H6A C19 H11 SING N N 51 H6A C21 H12 SING N N 52 H6A C21 H13 SING N N 53 H6A C22 H14 SING N N 54 H6A C22 H15 SING N N 55 H6A C24 H16 SING N N 56 H6A C24 H17 SING N N 57 H6A C25 H18 SING N N 58 H6A C25 H19 SING N N 59 H6A C26 H20 SING N N 60 H6A C26 H21 SING N N 61 H6A C27 H22 SING N N 62 H6A C27 H23 SING N N 63 H6A C28 H24 SING N N 64 H6A C28 H25 SING N N 65 H6A C30 H26 SING N N 66 H6A C31 H27 SING N N 67 H6A C32 H28 SING N N 68 H6A C33 H29 SING N N 69 H6A C34 H30 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 H6A SMILES ACDLabs 12.01 "C(=O)(O)c1ccnc(c1)n3c(c2ccccc2)c(cn3)C(c4ccccc4)OCCN5CCCCC5" H6A InChI InChI 1.03 "InChI=1S/C29H30N4O3/c34-29(35)24-14-15-30-26(20-24)33-27(22-10-4-1-5-11-22)25(21-31-33)28(23-12-6-2-7-13-23)36-19-18-32-16-8-3-9-17-32/h1-2,4-7,10-15,20-21,28H,3,8-9,16-19H2,(H,34,35)/t28-/m1/s1" H6A InChIKey InChI 1.03 HAJRSCRWEDXEKU-MUUNZHRXSA-N H6A SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccnc(c1)n2ncc([C@H](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5" H6A SMILES CACTVS 3.385 "OC(=O)c1ccnc(c1)n2ncc([CH](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5" H6A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)[C@@H](c4ccccc4)OCCN5CCCCC5" H6A SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)C(c4ccccc4)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 H6A "SYSTEMATIC NAME" ACDLabs 12.01 "2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid" H6A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[5-phenyl-4-[(~{R})-phenyl(2-piperidin-1-ylethoxy)methyl]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 H6A "Create component" 2018-06-11 RCSB H6A "Initial release" 2019-06-12 RCSB ##