data_7YJ # _chem_comp.id 7YJ _chem_comp.name "(2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-16 _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 405.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7YJ _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 5PAG _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 7YJ N3 N1 N 0 1 Y N N 8.121 39.703 22.318 -0.841 -0.133 0.073 N3 7YJ 1 7YJ C4 C1 C 0 1 Y N N 8.658 37.821 25.349 -4.435 0.455 -0.041 C4 7YJ 2 7YJ C7 C2 C 0 1 Y N N 7.734 40.047 24.423 -2.143 1.631 -0.144 C7 7YJ 3 7YJ C8 C3 C 0 1 Y N N 8.438 37.874 26.668 -5.192 -0.486 -0.662 C8 7YJ 4 7YJ C10 C4 C 0 1 Y N N 8.950 36.674 27.267 -6.589 -0.132 -0.423 C10 7YJ 5 7YJ C15 C5 C 0 1 Y N N 6.918 40.394 20.389 1.459 -0.554 -0.538 C15 7YJ 6 7YJ C20 C6 C 0 1 Y N N 10.098 34.762 26.464 -7.788 1.605 0.729 C20 7YJ 7 7YJ C21 C7 C 0 1 Y N N 6.857 40.580 19.029 2.608 -1.313 -0.425 C21 7YJ 8 7YJ C22 C8 C 0 1 Y N N 9.042 36.142 28.522 -7.817 -0.685 -0.787 C22 7YJ 9 7YJ C26 C9 C 0 1 Y N N 10.124 34.307 27.746 -8.955 0.991 0.326 C26 7YJ 10 7YJ C28 C10 C 0 1 Y N N 7.952 40.233 18.277 2.628 -2.421 0.402 C28 7YJ 11 7YJ C1 C11 C 0 1 Y N N 8.321 38.782 24.298 -2.957 0.485 -0.025 C1 7YJ 12 7YJ C2 C12 C 0 1 Y N N 8.538 38.626 22.974 -2.115 -0.604 0.109 C2 7YJ 13 7YJ N5 N2 N 0 1 Y N N 7.602 40.561 23.284 -0.894 1.257 -0.085 N5 7YJ 14 7YJ N6 N3 N 0 1 Y N N 9.314 36.669 25.097 -5.254 1.378 0.568 N6 7YJ 15 7YJ C9 C13 C 0 1 Y N N 8.059 39.893 20.972 0.324 -0.905 0.180 C9 7YJ 16 7YJ C11 C14 C 0 1 Y N N 9.503 35.964 26.202 -6.569 1.045 0.356 C11 7YJ 17 7YJ C12 C15 C 0 1 N N N 4.917 43.023 19.661 5.819 0.457 -0.905 C12 7YJ 18 7YJ N13 N4 N 0 1 N N N 4.721 41.764 19.272 4.660 -0.018 -0.407 N13 7YJ 19 7YJ C14 C16 C 0 1 N N R 4.018 43.728 20.655 6.662 1.399 -0.084 C14 7YJ 20 7YJ O16 O1 O 0 1 N N N 9.080 37.596 22.388 -2.490 -1.900 0.250 O16 7YJ 21 7YJ O17 O2 O 0 1 N N N 5.866 43.607 19.247 6.183 0.127 -2.014 O17 7YJ 22 7YJ N18 N5 N 0 1 Y N N 9.582 34.992 28.715 -8.939 -0.111 -0.405 N18 7YJ 23 7YJ C19 C17 C 0 1 N N N 5.633 41.104 18.326 3.840 -0.933 -1.205 C19 7YJ 24 7YJ C23 C18 C 0 1 N N N 2.767 44.310 19.996 7.177 0.671 1.158 C23 7YJ 25 7YJ O24 O3 O 0 1 N N N 3.658 42.845 21.708 7.770 1.850 -0.866 O24 7YJ 26 7YJ C25 C19 C 0 1 Y N N 9.119 39.545 20.171 0.345 -2.021 1.006 C25 7YJ 27 7YJ C27 C20 C 0 1 Y N N 9.075 39.711 18.850 1.499 -2.772 1.119 C27 7YJ 28 7YJ C29 C21 C 0 1 N N N 1.535 44.294 20.924 8.123 -0.455 0.734 C29 7YJ 29 7YJ C30 C22 C 0 1 N N N 3.045 45.775 19.689 7.928 1.658 2.054 C30 7YJ 30 7YJ H1 H1 H 0 1 N N N 7.440 40.509 25.354 -2.493 2.646 -0.263 H1 7YJ 31 7YJ H2 H2 H 0 1 N N N 7.956 38.684 27.194 -4.830 -1.333 -1.225 H2 7YJ 32 7YJ H3 H3 H 0 1 N N N 6.066 40.642 21.004 1.446 0.313 -1.181 H3 7YJ 33 7YJ H4 H4 H 0 1 N N N 10.540 34.183 25.667 -7.819 2.505 1.325 H4 7YJ 34 7YJ H5 H5 H 0 1 N N N 8.655 36.696 29.364 -7.847 -1.584 -1.383 H5 7YJ 35 7YJ H6 H6 H 0 1 N N N 10.601 33.363 27.965 -9.903 1.420 0.614 H6 7YJ 36 7YJ H7 H7 H 0 1 N N N 7.924 40.377 17.207 3.527 -3.013 0.489 H7 7YJ 37 7YJ H9 H9 H 0 1 N N N 9.619 36.383 24.189 -4.948 2.146 1.075 H9 7YJ 38 7YJ H10 H10 H 0 1 N N N 3.937 41.257 19.631 4.369 0.247 0.480 H10 7YJ 39 7YJ H11 H11 H 0 1 N N N 4.587 44.569 21.078 6.059 2.255 0.220 H11 7YJ 40 7YJ H12 H12 H 0 1 N N N 5.942 41.830 17.559 4.416 -1.830 -1.434 H12 7YJ 41 7YJ H13 H13 H 0 1 N N N 5.108 40.265 17.846 3.546 -0.443 -2.133 H13 7YJ 42 7YJ H14 H14 H 0 1 N N N 2.542 43.765 19.067 6.335 0.250 1.708 H14 7YJ 43 7YJ H15 H15 H 0 1 N N N 3.095 43.299 22.324 8.351 1.140 -1.171 H15 7YJ 44 7YJ H16 H16 H 0 1 N N N 10.007 39.128 20.622 -0.536 -2.296 1.566 H16 7YJ 45 7YJ H17 H17 H 0 1 N N N 9.921 39.435 18.238 1.517 -3.638 1.765 H17 7YJ 46 7YJ H18 H18 H 0 1 N N N 1.284 43.255 21.183 7.588 -1.158 0.097 H18 7YJ 47 7YJ H19 H19 H 0 1 N N N 1.761 44.856 21.842 8.965 -0.034 0.185 H19 7YJ 48 7YJ H20 H20 H 0 1 N N N 0.682 44.760 20.409 8.490 -0.974 1.620 H20 7YJ 49 7YJ H21 H21 H 0 1 N N N 2.161 46.224 19.213 7.254 2.460 2.356 H21 7YJ 50 7YJ H22 H22 H 0 1 N N N 3.269 46.309 20.624 8.295 1.139 2.939 H22 7YJ 51 7YJ H23 H23 H 0 1 N N N 3.906 45.850 19.009 8.770 2.079 1.504 H23 7YJ 52 7YJ H8 H8 H 0 1 N N N 9.303 36.942 23.040 -2.611 -2.177 1.168 H8 7YJ 53 # 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 7YJ C28 C27 DOUB Y N 1 7YJ C28 C21 SING Y N 2 7YJ C19 C21 SING N N 3 7YJ C19 N13 SING N N 4 7YJ C27 C25 SING Y N 5 7YJ C21 C15 DOUB Y N 6 7YJ O17 C12 DOUB N N 7 7YJ N13 C12 SING N N 8 7YJ C12 C14 SING N N 9 7YJ C30 C23 SING N N 10 7YJ C23 C14 SING N N 11 7YJ C23 C29 SING N N 12 7YJ C25 C9 DOUB Y N 13 7YJ C15 C9 SING Y N 14 7YJ C14 O24 SING N N 15 7YJ C9 N3 SING N N 16 7YJ N3 C2 SING Y N 17 7YJ N3 N5 SING Y N 18 7YJ O16 C2 SING N N 19 7YJ C2 C1 DOUB Y N 20 7YJ N5 C7 DOUB Y N 21 7YJ C1 C7 SING Y N 22 7YJ C1 C4 SING N N 23 7YJ N6 C4 SING Y N 24 7YJ N6 C11 SING Y N 25 7YJ C4 C8 DOUB Y N 26 7YJ C11 C20 DOUB Y N 27 7YJ C11 C10 SING Y N 28 7YJ C20 C26 SING Y N 29 7YJ C8 C10 SING Y N 30 7YJ C10 C22 DOUB Y N 31 7YJ C26 N18 DOUB Y N 32 7YJ C22 N18 SING Y N 33 7YJ C7 H1 SING N N 34 7YJ C8 H2 SING N N 35 7YJ C15 H3 SING N N 36 7YJ C20 H4 SING N N 37 7YJ C22 H5 SING N N 38 7YJ C26 H6 SING N N 39 7YJ C28 H7 SING N N 40 7YJ N6 H9 SING N N 41 7YJ N13 H10 SING N N 42 7YJ C14 H11 SING N N 43 7YJ C19 H12 SING N N 44 7YJ C19 H13 SING N N 45 7YJ C23 H14 SING N N 46 7YJ O24 H15 SING N N 47 7YJ C25 H16 SING N N 48 7YJ C27 H17 SING N N 49 7YJ C29 H18 SING N N 50 7YJ C29 H19 SING N N 51 7YJ C29 H20 SING N N 52 7YJ C30 H21 SING N N 53 7YJ C30 H22 SING N N 54 7YJ C30 H23 SING N N 55 7YJ O16 H8 SING N N 56 # 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 7YJ InChI InChI 1.03 "InChI=1S/C22H23N5O3/c1-13(2)20(28)21(29)24-10-14-4-3-5-16(8-14)27-22(30)17(12-25-27)19-9-15-11-23-7-6-18(15)26-19/h3-9,11-13,20,26,28,30H,10H2,1-2H3,(H,24,29)/t20-/m1/s1" 7YJ InChIKey InChI 1.03 HYHVHHKEOHYVCZ-HXUWFJFHSA-N 7YJ SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3" 7YJ SMILES CACTVS 3.385 "CC(C)[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3" 7YJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@H](C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O" 7YJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O" # 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 7YJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-3-methyl-2-oxidanyl-~{N}-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7YJ "Create component" 2016-12-13 RCSB 7YJ "Initial release" 2017-06-21 RCSB #