data_OH8 # _chem_comp.id OH8 _chem_comp.name "~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-10 _chem_comp.pdbx_modified_date 2020-05-15 _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 451.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OH8 _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 6Y9R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OH8 C1 C1 C 0 1 Y N N -11.306 -14.896 -1.989 -6.031 -0.506 -0.142 C1 OH8 1 OH8 C2 C2 C 0 1 Y N N -10.597 -15.966 -1.456 -4.665 -0.734 0.046 C2 OH8 2 OH8 C3 C3 C 0 1 Y N N -9.421 -15.677 -0.773 -4.227 -2.030 0.308 C3 OH8 3 OH8 C5 C4 C 0 1 Y N N -9.622 -13.425 -1.147 -6.379 -2.849 0.208 C5 OH8 4 OH8 C6 C5 C 0 1 Y N N -10.807 -13.604 -1.837 -6.896 -1.589 -0.057 C6 OH8 5 OH8 C8 C6 C 0 1 N N N -12.800 -12.565 -2.737 -8.675 -0.111 -0.609 C8 OH8 6 OH8 C11 C7 C 0 1 Y N N -11.097 -17.355 -1.595 -3.696 0.387 -0.034 C11 OH8 7 OH8 C12 C8 C 0 1 Y N N -12.415 -17.614 -1.948 -2.341 0.146 0.149 C12 OH8 8 OH8 C15 C9 C 0 1 Y N N -10.653 -19.717 -1.465 -3.273 2.728 -0.376 C15 OH8 9 OH8 C16 C10 C 0 1 Y N N -10.229 -18.433 -1.360 -4.149 1.685 -0.299 C16 OH8 10 OH8 C19 C11 C 0 1 Y N N -14.113 -19.587 -2.404 0.011 1.357 0.200 C19 OH8 11 OH8 C23 C12 C 0 1 N N N -18.100 -18.667 -4.509 4.680 0.124 0.896 C23 OH8 12 OH8 C24 C13 C 0 1 N N N -17.919 -19.817 -5.475 5.683 -0.959 1.304 C24 OH8 13 OH8 C27 C14 C 0 1 N N N -19.892 -17.788 -6.016 6.488 1.206 -0.445 C27 OH8 14 OH8 C30 C15 C 0 1 N N N -20.129 -19.762 -9.209 9.728 -0.640 -0.197 C30 OH8 15 OH8 C32 C16 C 0 1 N N N -20.328 -20.469 -11.469 10.285 -2.534 -1.556 C32 OH8 16 OH8 N4 N1 N 0 1 Y N N -8.978 -14.450 -0.648 -5.084 -3.028 0.379 N4 OH8 17 OH8 O7 O1 O 0 1 N N N -11.431 -12.510 -2.342 -8.233 -1.416 -0.232 O7 OH8 18 OH8 C9 C17 C 0 1 N N N -13.008 -11.603 -3.895 -10.021 -0.216 -1.328 C9 OH8 19 OH8 C10 C18 C 0 1 N N N -13.693 -12.231 -1.544 -8.831 0.756 0.642 C10 OH8 20 OH8 C13 C19 C 0 1 Y N N -12.850 -18.926 -2.063 -1.445 1.206 0.071 C13 OH8 21 OH8 C14 C20 C 0 1 Y N N -11.963 -19.991 -1.815 -1.911 2.510 -0.191 C14 OH8 22 OH8 N17 N2 N 0 1 Y N N -12.680 -21.134 -1.993 -0.800 3.313 -0.204 N17 OH8 23 OH8 N18 N3 N 0 1 Y N N -13.894 -20.877 -2.316 0.267 2.635 0.019 N18 OH8 24 OH8 C20 C21 C 0 1 N N N -15.386 -18.931 -2.718 0.989 0.291 0.478 C20 OH8 25 OH8 N21 N4 N 0 1 N N N -16.489 -19.675 -2.845 2.301 0.586 0.568 N21 OH8 26 OH8 C22 C22 C 0 1 N N N -17.820 -19.123 -3.089 3.273 -0.474 0.845 C22 OH8 27 OH8 C25 C23 C 0 1 N N N -18.240 -19.292 -6.875 7.095 -0.369 1.294 C25 OH8 28 OH8 N26 N5 N 0 1 N N N -19.654 -18.890 -6.941 7.408 0.132 -0.051 N26 OH8 29 OH8 C28 C24 C 0 1 N N N -19.571 -18.236 -4.586 5.057 0.665 -0.487 C28 OH8 30 OH8 C29 C25 C 0 1 N N N -20.029 -18.516 -8.321 8.805 0.579 -0.133 C29 OH8 31 OH8 O31 O2 O 0 1 N N N -20.470 -19.410 -10.521 9.471 -1.370 -1.398 O31 OH8 32 OH8 O33 O3 O 0 1 N N N -15.415 -17.731 -2.832 0.612 -0.856 0.626 O33 OH8 33 OH8 H1 H1 H 0 1 N N N -12.234 -15.064 -2.515 -6.404 0.488 -0.342 H1 OH8 34 OH8 H2 H2 H 0 1 N N N -8.857 -16.486 -0.333 -3.174 -2.218 0.455 H2 OH8 35 OH8 H3 H3 H 0 1 N N N -9.224 -12.429 -1.018 -7.046 -3.695 0.274 H3 OH8 36 OH8 H4 H4 H 0 1 N N N -13.046 -13.581 -3.080 -7.941 0.343 -1.276 H4 OH8 37 OH8 H5 H5 H 0 1 N N N -13.098 -16.798 -2.132 -1.987 -0.854 0.350 H5 OH8 38 OH8 H6 H6 H 0 1 N N N -9.966 -20.528 -1.275 -3.637 3.724 -0.581 H6 OH8 39 OH8 H7 H7 H 0 1 N N N -9.202 -18.236 -1.090 -5.205 1.862 -0.444 H7 OH8 40 OH8 H8 H8 H 0 1 N N N -17.443 -17.828 -4.780 4.705 0.936 1.623 H8 OH8 41 OH8 H9 H9 H 0 1 N N N -18.604 -20.638 -5.215 5.445 -1.316 2.305 H9 OH8 42 OH8 H10 H10 H 0 1 N N N -16.881 -20.179 -5.438 5.629 -1.788 0.599 H10 OH8 43 OH8 H11 H11 H 0 1 N N N -19.248 -16.938 -6.286 6.548 2.018 0.280 H11 OH8 44 OH8 H12 H12 H 0 1 N N N -20.947 -17.482 -6.075 6.764 1.578 -1.432 H12 OH8 45 OH8 H13 H13 H 0 1 N N N -20.900 -20.433 -8.803 10.767 -0.310 -0.187 H13 OH8 46 OH8 H14 H14 H 0 1 N N N -19.159 -20.280 -9.215 9.542 -1.281 0.665 H14 OH8 47 OH8 H15 H15 H 0 1 N N N -20.615 -20.109 -12.468 10.029 -3.032 -2.491 H15 OH8 48 OH8 H16 H16 H 0 1 N N N -19.281 -20.806 -11.488 11.335 -2.244 -1.575 H16 OH8 49 OH8 H17 H17 H 0 1 N N N -20.978 -21.308 -11.181 10.111 -3.215 -0.723 H17 OH8 50 OH8 H18 H18 H 0 1 N N N -14.061 -11.633 -4.213 -10.755 -0.669 -0.662 H18 OH8 51 OH8 H19 H19 H 0 1 N N N -12.751 -10.583 -3.575 -10.358 0.780 -1.616 H19 OH8 52 OH8 H20 H20 H 0 1 N N N -12.363 -11.897 -4.736 -9.910 -0.834 -2.220 H20 OH8 53 OH8 H21 H21 H 0 1 N N N -13.508 -12.952 -0.734 -7.872 0.831 1.154 H21 OH8 54 OH8 H22 H22 H 0 1 N N N -13.466 -11.215 -1.190 -9.168 1.752 0.354 H22 OH8 55 OH8 H23 H23 H 0 1 N N N -14.748 -12.286 -1.849 -9.565 0.303 1.309 H23 OH8 56 OH8 H24 H24 H 0 1 N N N -12.308 -22.056 -1.886 -0.817 4.270 -0.362 H24 OH8 57 OH8 H25 H25 H 0 1 N N N -16.398 -20.668 -2.769 2.601 1.501 0.451 H25 OH8 58 OH8 H26 H26 H 0 1 N N N -17.952 -18.256 -2.425 3.226 -1.225 0.056 H26 OH8 59 OH8 H27 H27 H 0 1 N N N -18.558 -19.897 -2.832 3.041 -0.939 1.803 H27 OH8 60 OH8 H28 H28 H 0 1 N N N -18.050 -20.083 -7.615 7.151 0.451 2.009 H28 OH8 61 OH8 H29 H29 H 0 1 N N N -17.602 -18.423 -7.095 7.813 -1.142 1.570 H29 OH8 62 OH8 H31 H31 H 0 1 N N N -19.746 -17.402 -3.891 4.993 -0.139 -1.220 H31 OH8 63 OH8 H32 H32 H 0 1 N N N -20.217 -19.083 -4.312 4.373 1.467 -0.765 H32 OH8 64 OH8 H33 H33 H 0 1 N N N -19.266 -17.839 -8.732 9.049 1.174 0.747 H33 OH8 65 OH8 H34 H34 H 0 1 N N N -21.003 -18.004 -8.305 8.941 1.184 -1.030 H34 OH8 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 OH8 C32 O31 SING N N 1 OH8 O31 C30 SING N N 2 OH8 C30 C29 SING N N 3 OH8 C29 N26 SING N N 4 OH8 N26 C25 SING N N 5 OH8 N26 C27 SING N N 6 OH8 C25 C24 SING N N 7 OH8 C27 C28 SING N N 8 OH8 C24 C23 SING N N 9 OH8 C28 C23 SING N N 10 OH8 C23 C22 SING N N 11 OH8 C9 C8 SING N N 12 OH8 C22 N21 SING N N 13 OH8 N21 C20 SING N N 14 OH8 O33 C20 DOUB N N 15 OH8 C8 O7 SING N N 16 OH8 C8 C10 SING N N 17 OH8 C20 C19 SING N N 18 OH8 C19 N18 DOUB Y N 19 OH8 C19 C13 SING Y N 20 OH8 O7 C6 SING N N 21 OH8 N18 N17 SING Y N 22 OH8 C13 C12 DOUB Y N 23 OH8 C13 C14 SING Y N 24 OH8 N17 C14 SING Y N 25 OH8 C1 C6 DOUB Y N 26 OH8 C1 C2 SING Y N 27 OH8 C12 C11 SING Y N 28 OH8 C6 C5 SING Y N 29 OH8 C14 C15 DOUB Y N 30 OH8 C11 C2 SING N N 31 OH8 C11 C16 DOUB Y N 32 OH8 C15 C16 SING Y N 33 OH8 C2 C3 DOUB Y N 34 OH8 C5 N4 DOUB Y N 35 OH8 C3 N4 SING Y N 36 OH8 C1 H1 SING N N 37 OH8 C3 H2 SING N N 38 OH8 C5 H3 SING N N 39 OH8 C8 H4 SING N N 40 OH8 C12 H5 SING N N 41 OH8 C15 H6 SING N N 42 OH8 C16 H7 SING N N 43 OH8 C23 H8 SING N N 44 OH8 C24 H9 SING N N 45 OH8 C24 H10 SING N N 46 OH8 C27 H11 SING N N 47 OH8 C27 H12 SING N N 48 OH8 C30 H13 SING N N 49 OH8 C30 H14 SING N N 50 OH8 C32 H15 SING N N 51 OH8 C32 H16 SING N N 52 OH8 C32 H17 SING N N 53 OH8 C9 H18 SING N N 54 OH8 C9 H19 SING N N 55 OH8 C9 H20 SING N N 56 OH8 C10 H21 SING N N 57 OH8 C10 H22 SING N N 58 OH8 C10 H23 SING N N 59 OH8 N17 H24 SING N N 60 OH8 N21 H25 SING N N 61 OH8 C22 H26 SING N N 62 OH8 C22 H27 SING N N 63 OH8 C25 H28 SING N N 64 OH8 C25 H29 SING N N 65 OH8 C28 H31 SING N N 66 OH8 C28 H32 SING N N 67 OH8 C29 H33 SING N N 68 OH8 C29 H34 SING N N 69 # # 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 OH8 InChI InChI 1.03 "InChI=1S/C25H33N5O3/c1-17(2)33-21-12-20(15-26-16-21)19-4-5-23-22(13-19)24(29-28-23)25(31)27-14-18-6-8-30(9-7-18)10-11-32-3/h4-5,12-13,15-18H,6-11,14H2,1-3H3,(H,27,31)(H,28,29)" OH8 InChIKey InChI 1.03 PKDWPGOXVXMHCS-UHFFFAOYSA-N OH8 SMILES_CANONICAL CACTVS 3.385 "COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4" OH8 SMILES CACTVS 3.385 "COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4" OH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1cc(cnc1)c2ccc3c(c2)c(n[nH]3)C(=O)NCC4CCN(CC4)CCOC" OH8 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1cc(cnc1)c2ccc3c(c2)c(n[nH]3)C(=O)NCC4CCN(CC4)CCOC" # _pdbx_chem_comp_identifier.comp_id OH8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-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 OH8 "Create component" 2020-03-10 PDBE OH8 "Initial release" 2020-05-20 RCSB ##