data_7YA # _chem_comp.id 7YA _chem_comp.name "(2S)-2-hydroxy-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 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 377.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7YA _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 5PAE _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 7YA N3 N1 N 0 1 Y N N 8.079 39.817 22.303 -0.204 -0.178 0.183 N3 7YA 1 7YA C4 C1 C 0 1 Y N N 8.693 37.964 25.381 -3.787 0.441 -0.045 C4 7YA 2 7YA C7 C2 C 0 1 Y N N 7.720 40.206 24.446 -1.488 1.607 0.038 C7 7YA 3 7YA C8 C3 C 0 1 Y N N 8.446 38.009 26.735 -4.519 -0.446 -0.765 C8 7YA 4 7YA C10 C4 C 0 1 Y N N 8.972 36.782 27.317 -5.924 -0.102 -0.562 C10 7YA 5 7YA C20 C5 C 0 1 Y N N 10.113 34.805 26.507 -7.166 1.555 0.661 C20 7YA 6 7YA C21 C6 C 0 1 Y N N 6.829 40.673 18.982 3.261 -1.339 -0.244 C21 7YA 7 7YA C22 C7 C 0 1 Y N N 9.051 36.219 28.591 -7.136 -0.619 -1.017 C22 7YA 8 7YA C24 C8 C 0 1 Y N N 9.169 39.679 20.137 0.933 -2.136 1.028 C24 7YA 9 7YA C26 C9 C 0 1 Y N N 9.093 39.875 18.782 2.075 -2.908 1.127 C26 7YA 10 7YA C28 C10 C 0 1 N N N 2.501 44.402 20.055 6.543 2.590 0.808 C28 7YA 11 7YA C1 C11 C 0 1 Y N N 8.353 38.933 24.329 -2.311 0.461 0.038 C1 7YA 12 7YA C2 C12 C 0 1 Y N N 8.533 38.739 22.968 -1.479 -0.642 0.129 C2 7YA 13 7YA N5 N2 N 0 1 Y N N 7.562 40.726 23.266 -0.244 1.220 0.124 N5 7YA 14 7YA N6 N3 N 0 1 Y N N 9.338 36.764 25.104 -4.629 1.324 0.592 N6 7YA 15 7YA C9 C13 C 0 1 Y N N 8.066 39.995 20.932 0.953 -0.963 0.285 C9 7YA 16 7YA C11 C14 C 0 1 Y N N 9.513 36.040 26.238 -5.934 1.015 0.301 C11 7YA 17 7YA C12 C15 C 0 1 N N N 4.283 42.744 19.793 6.500 0.435 -0.418 C12 7YA 18 7YA N13 N4 N 0 1 N N N 5.265 42.556 18.886 5.316 -0.069 -0.018 N13 7YA 19 7YA C14 C16 C 0 1 Y N N 6.898 40.467 20.354 2.123 -0.564 -0.346 C14 7YA 20 7YA O15 O1 O 0 1 N N N 9.101 37.667 22.356 -1.866 -1.941 0.160 O15 7YA 21 7YA O16 O2 O 0 1 N N N 3.613 41.809 20.189 6.916 0.197 -1.533 O16 7YA 22 7YA N17 N5 N 0 1 Y N N 9.597 35.034 28.781 -8.273 -0.068 -0.643 N17 7YA 23 7YA C18 C17 C 0 1 N N S 3.982 44.122 20.323 7.307 1.297 0.518 C18 7YA 24 7YA C19 C18 C 0 1 N N N 5.560 41.204 18.360 4.531 -0.907 -0.929 C19 7YA 25 7YA O23 O3 O 0 1 N N N 4.776 45.119 19.669 8.563 1.611 -0.087 O23 7YA 26 7YA C25 C19 C 0 1 Y N N 10.129 34.323 27.799 -8.316 0.979 0.165 C25 7YA 27 7YA C27 C20 C 0 1 Y N N 7.930 40.366 18.192 3.237 -2.510 0.492 C27 7YA 28 7YA H1 H1 H 0 1 N N N 7.418 40.667 25.375 -1.829 2.629 -0.023 H1 7YA 29 7YA H2 H2 H 0 1 N N N 7.952 38.808 27.268 -4.135 -1.253 -1.372 H2 7YA 30 7YA H3 H3 H 0 1 N N N 10.561 34.233 25.708 -7.220 2.409 1.319 H3 7YA 31 7YA H4 H4 H 0 1 N N N 8.658 36.764 29.437 -7.144 -1.473 -1.679 H4 7YA 32 7YA H5 H5 H 0 1 N N N 10.070 39.285 20.583 0.027 -2.445 1.527 H5 7YA 33 7YA H6 H6 H 0 1 N N N 9.947 39.645 18.163 2.060 -3.820 1.704 H6 7YA 34 7YA H7 H7 H 0 1 N N N 1.887 43.639 20.555 5.585 2.350 1.270 H7 7YA 35 7YA H8 H8 H 0 1 N N N 2.240 45.397 20.445 7.127 3.213 1.486 H8 7YA 36 7YA H9 H9 H 0 1 N N N 2.312 44.372 18.972 6.373 3.128 -0.124 H9 7YA 37 7YA H11 H11 H 0 1 N N N 9.633 36.474 24.193 -4.343 2.052 1.167 H11 7YA 38 7YA H12 H12 H 0 1 N N N 5.799 43.339 18.566 4.984 0.122 0.873 H12 7YA 39 7YA H13 H13 H 0 1 N N N 6.038 40.676 20.973 2.144 0.353 -0.917 H13 7YA 40 7YA H14 H14 H 0 1 N N N 4.160 44.142 21.408 7.478 0.759 1.451 H14 7YA 41 7YA H15 H15 H 0 1 N N N 4.726 40.529 18.602 5.113 -1.786 -1.205 H15 7YA 42 7YA H16 H16 H 0 1 N N N 5.684 41.257 17.268 4.285 -0.337 -1.825 H16 7YA 43 7YA H17 H17 H 0 1 N N N 4.565 45.975 20.023 8.488 2.092 -0.923 H17 7YA 44 7YA H18 H18 H 0 1 N N N 10.577 33.363 28.010 -9.275 1.393 0.440 H18 7YA 45 7YA H19 H19 H 0 1 N N N 7.884 40.508 17.122 4.128 -3.116 0.571 H19 7YA 46 7YA H10 H10 H 0 1 N N N 9.349 37.023 23.009 -2.028 -2.283 1.050 H10 7YA 47 # 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 7YA C27 C26 DOUB Y N 1 7YA C27 C21 SING Y N 2 7YA C19 N13 SING N N 3 7YA C19 C21 SING N N 4 7YA C26 C24 SING Y N 5 7YA N13 C12 SING N N 6 7YA C21 C14 DOUB Y N 7 7YA O23 C18 SING N N 8 7YA C12 O16 DOUB N N 9 7YA C12 C18 SING N N 10 7YA C28 C18 SING N N 11 7YA C24 C9 DOUB Y N 12 7YA C14 C9 SING Y N 13 7YA C9 N3 SING N N 14 7YA N3 C2 SING Y N 15 7YA N3 N5 SING Y N 16 7YA O15 C2 SING N N 17 7YA C2 C1 DOUB Y N 18 7YA N5 C7 DOUB Y N 19 7YA C1 C7 SING Y N 20 7YA C1 C4 SING N N 21 7YA N6 C4 SING Y N 22 7YA N6 C11 SING Y N 23 7YA C4 C8 DOUB Y N 24 7YA C11 C20 DOUB Y N 25 7YA C11 C10 SING Y N 26 7YA C20 C25 SING Y N 27 7YA C8 C10 SING Y N 28 7YA C10 C22 DOUB Y N 29 7YA C25 N17 DOUB Y N 30 7YA C22 N17 SING Y N 31 7YA C7 H1 SING N N 32 7YA C8 H2 SING N N 33 7YA C20 H3 SING N N 34 7YA C22 H4 SING N N 35 7YA C24 H5 SING N N 36 7YA C26 H6 SING N N 37 7YA C28 H7 SING N N 38 7YA C28 H8 SING N N 39 7YA C28 H9 SING N N 40 7YA N6 H11 SING N N 41 7YA N13 H12 SING N N 42 7YA C14 H13 SING N N 43 7YA C18 H14 SING N N 44 7YA C19 H15 SING N N 45 7YA C19 H16 SING N N 46 7YA O23 H17 SING N N 47 7YA C25 H18 SING N N 48 7YA C27 H19 SING N N 49 7YA O15 H10 SING N N 50 # 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 7YA InChI InChI 1.03 "InChI=1S/C20H19N5O3/c1-12(26)19(27)22-9-13-3-2-4-15(7-13)25-20(28)16(11-23-25)18-8-14-10-21-6-5-17(14)24-18/h2-8,10-12,24,26,28H,9H2,1H3,(H,22,27)/t12-/m0/s1" 7YA InChIKey InChI 1.03 DDFTUZONFSKIPC-LBPRGKRZSA-N 7YA SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3" 7YA SMILES CACTVS 3.385 "C[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3" 7YA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O" 7YA SMILES "OpenEye OEToolkits" 2.0.6 "CC(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 7YA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-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 7YA "Create component" 2016-12-13 RCSB 7YA "Initial release" 2017-06-21 RCSB #