data_6HU # _chem_comp.id 6HU _chem_comp.name "(2S)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphenyl]-3-yl]amino}-1H-pyrazol-1-yl)-2-methoxypropan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 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 2016-04-12 _chem_comp.pdbx_modified_date 2016-05-20 _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 410.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HU _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 5JAU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6HU C1 C1 C 0 1 N N N 23.439 9.872 -2.406 3.662 1.545 2.645 C1 6HU 1 6HU C3 C2 C 0 1 N N S 23.710 7.522 -2.811 3.979 0.901 0.358 C3 6HU 2 6HU C6 C3 C 0 1 N N N 23.491 6.598 -4.013 3.668 1.500 -1.015 C6 6HU 3 6HU C8 C4 C 0 1 Y N N 21.796 7.198 -5.774 2.028 3.373 -1.323 C8 6HU 4 6HU C10 C5 C 0 1 Y N N 20.041 6.475 -4.702 0.160 2.312 -0.730 C10 6HU 5 6HU C12 C6 C 0 1 Y N N 17.525 6.535 -4.901 -1.602 0.759 -0.128 C12 6HU 6 6HU C13 C7 C 0 1 Y N N 17.319 7.814 -5.394 -0.709 -0.295 -0.213 C13 6HU 7 6HU C14 C8 C 0 1 Y N N 16.109 8.193 -5.976 -1.124 -1.585 0.114 C14 6HU 8 6HU C15 C9 C 0 1 Y N N 15.045 7.274 -6.035 -2.436 -1.809 0.525 C15 6HU 9 6HU C16 C10 C 0 1 N N N 13.713 7.622 -6.650 -2.886 -3.203 0.879 C16 6HU 10 6HU C21 C11 C 0 1 N N N 16.481 2.021 -4.344 -5.956 2.536 0.830 C21 6HU 11 6HU C23 C12 C 0 1 Y N N 15.990 9.600 -6.456 -0.170 -2.717 0.025 C23 6HU 12 6HU C24 C13 C 0 1 Y N N 16.621 9.970 -7.639 0.938 -2.767 0.868 C24 6HU 13 6HU C25 C14 C 0 1 Y N N 16.548 11.264 -8.096 1.822 -3.823 0.781 C25 6HU 14 6HU C26 C15 C 0 1 Y N N 15.852 12.208 -7.387 1.610 -4.831 -0.143 C26 6HU 15 6HU C27 C16 C 0 1 Y N N 15.219 11.868 -6.213 0.513 -4.787 -0.983 C27 6HU 16 6HU C28 C17 C 0 1 Y N N 15.271 10.566 -5.728 -0.382 -3.738 -0.900 C28 6HU 17 6HU O2 O1 O 0 1 N N N 23.819 8.854 -3.332 4.048 1.947 1.330 O2 6HU 18 6HU C4 C18 C 0 1 N N N 24.995 7.193 -2.036 5.321 0.168 0.302 C4 6HU 19 6HU O5 O2 O 0 1 N N N 24.826 6.060 -1.195 6.332 1.059 -0.173 O5 6HU 20 6HU N7 N1 N 0 1 Y N N 22.150 6.700 -4.578 2.331 2.099 -0.994 N7 6HU 21 6HU C9 C19 C 0 1 Y N N 20.449 7.076 -5.878 0.694 3.534 -1.170 C9 6HU 22 6HU N11 N2 N 0 1 N N N 18.740 6.156 -4.307 -1.189 2.056 -0.456 N11 6HU 23 6HU C17 C20 C 0 1 Y N N 15.244 5.996 -5.531 -3.325 -0.755 0.609 C17 6HU 24 6HU C18 C21 C 0 1 Y N N 16.453 5.622 -4.961 -2.916 0.527 0.278 C18 6HU 25 6HU O19 O3 O 0 1 N N N 16.717 4.385 -4.442 -3.794 1.562 0.362 O19 6HU 26 6HU C20 C22 C 0 1 N N N 15.808 3.318 -4.735 -5.120 1.255 0.798 C20 6HU 27 6HU N22 N3 N 0 1 N N N 16.557 1.887 -2.869 -6.107 3.056 -0.536 N22 6HU 28 6HU C29 C23 C 0 1 N N N 14.588 10.239 -4.424 -1.581 -3.695 -1.811 C29 6HU 29 6HU N30 N4 N 0 1 Y N N 21.071 6.244 -3.893 1.144 1.450 -0.632 N30 6HU 30 6HU H35 H1 H 0 1 N N N 23.550 10.859 -2.879 2.632 1.189 2.629 H35 6HU 31 6HU H36 H2 H 0 1 N N N 22.390 9.724 -2.109 4.318 0.744 2.987 H36 6HU 32 6HU H37 H3 H 0 1 N N N 24.084 9.817 -1.516 3.742 2.395 3.323 H37 6HU 33 6HU H31 H4 H 0 1 N N N 22.849 7.442 -2.132 3.193 0.199 0.635 H31 6HU 34 6HU H41 H5 H 0 1 N N N 23.657 5.559 -3.691 4.406 2.266 -1.253 H41 6HU 35 6HU H42 H6 H 0 1 N N N 24.220 6.860 -4.793 3.703 0.715 -1.770 H42 6HU 36 6HU H43 H7 H 0 1 N N N 22.460 7.618 -6.515 2.727 4.129 -1.646 H43 6HU 37 6HU H46 H8 H 0 1 N N N 18.118 8.538 -5.326 0.308 -0.119 -0.532 H46 6HU 38 6HU H47 H9 H 0 1 N N N 13.731 7.385 -7.724 -2.717 -3.381 1.941 H47 6HU 39 6HU H49 H10 H 0 1 N N N 12.919 7.039 -6.160 -3.949 -3.309 0.658 H49 6HU 40 6HU H48 H11 H 0 1 N N N 13.516 8.696 -6.515 -2.320 -3.927 0.294 H48 6HU 41 6HU H54 H12 H 0 1 N N N 15.904 1.178 -4.753 -6.939 2.317 1.246 H54 6HU 42 6HU H53 H13 H 0 1 N N N 17.499 2.004 -4.760 -5.456 3.281 1.449 H53 6HU 43 6HU H55 H14 H 0 1 N N N 17.173 9.234 -8.204 1.105 -1.980 1.589 H55 6HU 44 6HU H56 H15 H 0 1 N N N 17.041 11.538 -9.017 2.682 -3.862 1.434 H56 6HU 45 6HU H57 H16 H 0 1 N N N 15.800 13.223 -7.751 2.305 -5.655 -0.208 H57 6HU 46 6HU H58 H17 H 0 1 N N N 14.676 12.621 -5.662 0.352 -5.576 -1.702 H58 6HU 47 6HU H38 H18 H 0 1 N N N 25.802 6.986 -2.755 5.585 -0.183 1.300 H38 6HU 48 6HU H39 H19 H 0 1 N N N 25.269 8.059 -1.416 5.241 -0.685 -0.373 H39 6HU 49 6HU H40 H20 H 0 1 N N N 25.637 5.885 -0.732 7.210 0.660 -0.234 H40 6HU 50 6HU H44 H21 H 0 1 N N N 19.827 7.384 -6.705 0.139 4.443 -1.352 H44 6HU 51 6HU H45 H22 H 0 1 N N N 18.663 5.581 -3.492 -1.837 2.777 -0.492 H45 6HU 52 6HU H50 H23 H 0 1 N N N 14.440 5.277 -5.584 -4.341 -0.931 0.928 H50 6HU 53 6HU H52 H24 H 0 1 N N N 14.880 3.447 -4.159 -5.082 0.821 1.797 H52 6HU 54 6HU H51 H25 H 0 1 N N N 15.574 3.310 -5.810 -5.573 0.542 0.109 H51 6HU 55 6HU H32 H26 H 0 1 N N N 17.005 1.024 -2.635 -6.656 3.902 -0.542 H32 6HU 56 6HU H33 H27 H 0 1 N N N 17.084 2.649 -2.492 -5.207 3.205 -0.967 H33 6HU 57 6HU H59 H29 H 0 1 N N N 15.290 10.399 -3.592 -1.322 -3.167 -2.728 H59 6HU 58 6HU H61 H30 H 0 1 N N N 13.712 10.892 -4.295 -1.891 -4.712 -2.052 H61 6HU 59 6HU H60 H31 H 0 1 N N N 14.264 9.188 -4.434 -2.398 -3.175 -1.311 H60 6HU 60 # 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 6HU C25 C24 DOUB Y N 1 6HU C25 C26 SING Y N 2 6HU C24 C23 SING Y N 3 6HU C26 C27 DOUB Y N 4 6HU C16 C15 SING N N 5 6HU C23 C14 SING N N 6 6HU C23 C28 DOUB Y N 7 6HU C27 C28 SING Y N 8 6HU C15 C14 DOUB Y N 9 6HU C15 C17 SING Y N 10 6HU C14 C13 SING Y N 11 6HU C9 C8 DOUB Y N 12 6HU C9 C10 SING Y N 13 6HU C8 N7 SING Y N 14 6HU C28 C29 SING N N 15 6HU C17 C18 DOUB Y N 16 6HU C13 C12 DOUB Y N 17 6HU C18 C12 SING Y N 18 6HU C18 O19 SING N N 19 6HU C12 N11 SING N N 20 6HU C20 O19 SING N N 21 6HU C20 C21 SING N N 22 6HU C10 N11 SING N N 23 6HU C10 N30 DOUB Y N 24 6HU N7 C6 SING N N 25 6HU N7 N30 SING Y N 26 6HU C21 N22 SING N N 27 6HU C6 C3 SING N N 28 6HU O2 C3 SING N N 29 6HU O2 C1 SING N N 30 6HU C3 C4 SING N N 31 6HU C4 O5 SING N N 32 6HU C1 H35 SING N N 33 6HU C1 H36 SING N N 34 6HU C1 H37 SING N N 35 6HU C3 H31 SING N N 36 6HU C6 H41 SING N N 37 6HU C6 H42 SING N N 38 6HU C8 H43 SING N N 39 6HU C13 H46 SING N N 40 6HU C16 H47 SING N N 41 6HU C16 H49 SING N N 42 6HU C16 H48 SING N N 43 6HU C21 H54 SING N N 44 6HU C21 H53 SING N N 45 6HU C24 H55 SING N N 46 6HU C25 H56 SING N N 47 6HU C26 H57 SING N N 48 6HU C27 H58 SING N N 49 6HU C4 H38 SING N N 50 6HU C4 H39 SING N N 51 6HU O5 H40 SING N N 52 6HU C9 H44 SING N N 53 6HU N11 H45 SING N N 54 6HU C17 H50 SING N N 55 6HU C20 H52 SING N N 56 6HU C20 H51 SING N N 57 6HU N22 H32 SING N N 58 6HU N22 H33 SING N N 59 6HU C29 H59 SING N N 60 6HU C29 H61 SING N N 61 6HU C29 H60 SING N N 62 # 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 6HU SMILES ACDLabs 12.01 "COC(CO)Cn3ccc(Nc1cc(c(cc1OCCN)C)c2c(cccc2)C)n3" 6HU InChI InChI 1.03 "InChI=1S/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)/t18-/m0/s1" 6HU InChIKey InChI 1.03 PUPHJJGGIHFEJD-SFHVURJKSA-N 6HU SMILES_CANONICAL CACTVS 3.385 "CO[C@H](CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)c3ccccc3C)n1" 6HU SMILES CACTVS 3.385 "CO[CH](CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)c3ccccc3C)n1" 6HU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1c2cc(c(cc2C)OCCN)Nc3ccn(n3)C[C@@H](CO)OC" 6HU SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1c2cc(c(cc2C)OCCN)Nc3ccn(n3)CC(CO)OC" # 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 6HU "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphenyl]-3-yl]amino}-1H-pyrazol-1-yl)-2-methoxypropan-1-ol" 6HU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-3-[3-[[2-(2-azanylethoxy)-4-methyl-5-(2-methylphenyl)phenyl]amino]pyrazol-1-yl]-2-methoxy-propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6HU "Create component" 2016-04-12 EBI 6HU "Initial release" 2016-05-25 RCSB #