data_7Z7 # _chem_comp.id 7Z7 _chem_comp.name "(2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N5 O4" _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 393.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Z7 _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 5PAO _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 7Z7 N3 N1 N 0 1 Y N N 8.118 39.750 22.389 -0.507 -0.282 0.165 N3 7Z7 1 7Z7 C4 C1 C 0 1 Y N N 8.716 37.853 25.454 -4.066 0.452 -0.093 C4 7Z7 2 7Z7 C7 C2 C 0 1 Y N N 7.777 40.112 24.541 -1.723 1.524 -0.173 C7 7Z7 3 7Z7 C8 C3 C 0 1 Y N N 8.476 37.898 26.808 -4.843 -0.484 -0.695 C8 7Z7 4 7Z7 C10 C4 C 0 1 Y N N 8.984 36.664 27.387 -6.231 -0.061 -0.519 C10 7Z7 5 7Z7 C13 C5 C 0 1 N N S 4.970 43.052 20.115 7.057 0.922 0.189 C13 7Z7 6 7Z7 C15 C6 C 0 1 Y N N 6.942 40.392 20.391 1.791 -0.827 -0.350 C15 7Z7 7 7Z7 C20 C7 C 0 1 Y N N 10.082 34.667 26.553 -7.388 1.776 0.514 C20 7Z7 8 7Z7 C21 C8 C 0 1 Y N N 6.944 40.567 19.009 2.901 -1.628 -0.166 C21 7Z7 9 7Z7 C22 C9 C 0 1 Y N N 9.055 36.090 28.650 -7.469 -0.578 -0.897 C22 7Z7 10 7Z7 C24 C10 C 0 1 Y N N 9.230 39.627 20.276 0.567 -2.172 1.221 C24 7Z7 11 7Z7 C26 C11 C 0 1 Y N N 10.101 34.182 27.842 -8.567 1.194 0.102 C26 7Z7 12 7Z7 C28 C12 C 0 1 Y N N 9.203 39.815 18.921 1.682 -2.966 1.405 C28 7Z7 13 7Z7 C1 C13 C 0 1 Y N N 8.382 38.835 24.407 -2.589 0.421 -0.030 C1 7Z7 14 7Z7 C2 C14 C 0 1 Y N N 8.565 38.664 23.042 -1.800 -0.696 0.181 C2 7Z7 15 7Z7 N5 N2 N 0 1 Y N N 7.621 40.662 23.370 -0.493 1.100 -0.056 N5 7Z7 16 7Z7 N6 N3 N 0 1 Y N N 9.334 36.644 25.180 -4.863 1.436 0.446 N6 7Z7 17 7Z7 C9 C15 C 0 1 Y N N 8.096 39.935 21.023 0.620 -1.096 0.346 C9 7Z7 18 7Z7 C11 C16 C 0 1 Y N N 9.508 35.910 26.305 -6.184 1.148 0.207 C11 7Z7 19 7Z7 C12 C17 C 0 1 N N N 4.132 41.823 19.874 6.200 -0.019 -0.617 C12 7Z7 20 7Z7 N14 N4 N 0 1 N N N 4.513 40.859 18.993 5.006 -0.422 -0.137 N14 7Z7 21 7Z7 O16 O1 O 0 1 N N N 3.117 41.695 20.508 6.583 -0.415 -1.697 O16 7Z7 22 7Z7 O17 O2 O 0 1 N N N 9.096 37.585 22.418 -2.236 -1.967 0.368 O17 7Z7 23 7Z7 N18 N5 N 0 1 Y N N 9.578 34.896 28.834 -8.577 0.059 -0.578 N18 7Z7 24 7Z7 C19 C18 C 0 1 N N N 5.752 41.068 18.250 4.173 -1.337 -0.920 C19 7Z7 25 7Z7 O23 O3 O 0 1 N N N 5.822 43.299 18.992 8.312 1.107 -0.471 O23 7Z7 26 7Z7 C25 C19 C 0 1 N N N 4.033 44.236 20.362 6.348 2.271 0.321 C25 7Z7 27 7Z7 O27 O4 O 0 1 N N N 4.577 45.412 19.761 7.105 3.125 1.181 O27 7Z7 28 7Z7 C29 C20 C 0 1 Y N N 8.077 40.275 18.276 2.847 -2.696 0.711 C29 7Z7 29 7Z7 H1 H1 H 0 1 N N N 7.488 40.563 25.479 -2.025 2.546 -0.350 H1 7Z7 30 7Z7 H2 H2 H 0 1 N N N 7.997 38.704 27.344 -4.501 -1.371 -1.207 H2 7Z7 31 7Z7 H3 H3 H 0 1 N N N 5.579 42.894 21.018 7.227 0.502 1.180 H3 7Z7 32 7Z7 H4 H4 H 0 1 N N N 6.054 40.609 20.967 1.835 0.009 -1.031 H4 7Z7 33 7Z7 H5 H5 H 0 1 N N N 10.507 34.090 25.745 -7.398 2.703 1.068 H5 7Z7 34 7Z7 H6 H6 H 0 1 N N N 8.673 36.636 29.500 -7.520 -1.502 -1.454 H6 7Z7 35 7Z7 H7 H7 H 0 1 N N N 10.118 39.245 20.759 -0.343 -2.383 1.764 H7 7Z7 36 7Z7 H8 H8 H 0 1 N N N 10.542 33.218 28.048 -9.505 1.674 0.340 H8 7Z7 37 7Z7 H9 H9 H 0 1 N N N 10.088 39.597 18.342 1.641 -3.804 2.086 H9 7Z7 38 7Z7 H11 H11 H 0 1 N N N 9.616 36.350 24.267 -4.540 2.214 0.927 H11 7Z7 39 7Z7 H12 H12 H 0 1 N N N 3.963 40.035 18.859 4.700 -0.105 0.727 H12 7Z7 40 7Z7 H13 H13 H 0 1 N N N 5.688 40.532 17.292 4.715 -2.267 -1.090 H13 7Z7 41 7Z7 H14 H14 H 0 1 N N N 5.877 42.144 18.060 3.930 -0.878 -1.878 H14 7Z7 42 7Z7 H15 H15 H 0 1 N N N 6.345 44.075 19.155 8.237 1.479 -1.361 H15 7Z7 43 7Z7 H16 H16 H 0 1 N N N 3.923 44.396 21.445 6.258 2.733 -0.662 H16 7Z7 44 7Z7 H17 H17 H 0 1 N N N 3.048 44.022 19.921 5.354 2.119 0.743 H17 7Z7 45 7Z7 H18 H18 H 0 1 N N N 3.994 46.146 19.915 6.714 4.000 1.311 H18 7Z7 46 7Z7 H19 H19 H 0 1 N N N 8.080 40.407 17.204 3.717 -3.319 0.856 H19 7Z7 47 7Z7 H10 H10 H 0 1 N N N 9.346 36.936 23.065 -2.397 -2.195 1.294 H10 7Z7 48 # 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 7Z7 C19 N14 SING N N 1 7Z7 C19 C21 SING N N 2 7Z7 C29 C28 DOUB Y N 3 7Z7 C29 C21 SING Y N 4 7Z7 C28 C24 SING Y N 5 7Z7 O23 C13 SING N N 6 7Z7 N14 C12 SING N N 7 7Z7 C21 C15 DOUB Y N 8 7Z7 O27 C25 SING N N 9 7Z7 C12 C13 SING N N 10 7Z7 C12 O16 DOUB N N 11 7Z7 C13 C25 SING N N 12 7Z7 C24 C9 DOUB Y N 13 7Z7 C15 C9 SING Y N 14 7Z7 C9 N3 SING N N 15 7Z7 N3 C2 SING Y N 16 7Z7 N3 N5 SING Y N 17 7Z7 O17 C2 SING N N 18 7Z7 C2 C1 DOUB Y N 19 7Z7 N5 C7 DOUB Y N 20 7Z7 C1 C7 SING Y N 21 7Z7 C1 C4 SING N N 22 7Z7 N6 C4 SING Y N 23 7Z7 N6 C11 SING Y N 24 7Z7 C4 C8 DOUB Y N 25 7Z7 C11 C20 DOUB Y N 26 7Z7 C11 C10 SING Y N 27 7Z7 C20 C26 SING Y N 28 7Z7 C8 C10 SING Y N 29 7Z7 C10 C22 DOUB Y N 30 7Z7 C26 N18 DOUB Y N 31 7Z7 C22 N18 SING Y N 32 7Z7 C7 H1 SING N N 33 7Z7 C8 H2 SING N N 34 7Z7 C13 H3 SING N N 35 7Z7 C15 H4 SING N N 36 7Z7 C20 H5 SING N N 37 7Z7 C22 H6 SING N N 38 7Z7 C24 H7 SING N N 39 7Z7 C26 H8 SING N N 40 7Z7 C28 H9 SING N N 41 7Z7 N6 H11 SING N N 42 7Z7 N14 H12 SING N N 43 7Z7 C19 H13 SING N N 44 7Z7 C19 H14 SING N N 45 7Z7 O23 H15 SING N N 46 7Z7 C25 H16 SING N N 47 7Z7 C25 H17 SING N N 48 7Z7 O27 H18 SING N N 49 7Z7 C29 H19 SING N N 50 7Z7 O17 H10 SING N N 51 # 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 7Z7 InChI InChI 1.03 "InChI=1S/C20H19N5O4/c26-11-18(27)19(28)22-8-12-2-1-3-14(6-12)25-20(29)15(10-23-25)17-7-13-9-21-5-4-16(13)24-17/h1-7,9-10,18,24,26-27,29H,8,11H2,(H,22,28)/t18-/m0/s1" 7Z7 InChIKey InChI 1.03 RWODSWBBNXCAKK-SFHVURJKSA-N 7Z7 SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3" 7Z7 SMILES CACTVS 3.385 "OC[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3" 7Z7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)[C@H](CO)O" 7Z7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)C(CO)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 7Z7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2,3-bis(oxidanyl)-~{N}-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Z7 "Create component" 2016-12-13 RCSB 7Z7 "Initial release" 2017-06-21 RCSB #