data_634 # _chem_comp.id 634 _chem_comp.name "N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 377.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 634 _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 5HG8 _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 634 C4 C1 C 0 1 Y N N 10.096 -4.018 -33.480 3.108 2.067 0.008 C4 634 1 634 C5 C2 C 0 1 Y N N 9.809 -2.652 -33.604 4.312 1.339 -0.040 C5 634 2 634 C8 C3 C 0 1 Y N N 7.879 -3.776 -33.738 4.827 3.524 -0.006 C8 634 3 634 C13 C4 C 0 1 Y N N 15.547 -6.106 -33.267 -1.546 -0.647 1.074 C13 634 4 634 C15 C5 C 0 1 Y N N 14.731 -6.361 -30.938 -2.773 0.997 -0.171 C15 634 5 634 C20 C6 C 0 1 N N N 15.603 -6.906 -27.303 -6.448 1.484 -0.814 C20 634 6 634 C21 C7 C 0 1 N N N 16.440 -6.245 -26.226 -7.618 1.005 0.047 C21 634 7 634 C24 C8 C 0 1 Y N N 15.130 -2.277 -33.021 1.634 -3.994 0.104 C24 634 8 634 C28 C9 C 0 1 N N N 17.568 -2.708 -32.707 -0.339 -5.556 0.045 C28 634 9 634 C1 C10 C 0 1 Y N N 12.002 -2.008 -33.403 3.086 -0.613 -0.051 C1 634 10 634 N2 N1 N 0 1 Y N N 12.373 -3.314 -33.274 1.930 0.039 -0.004 N2 634 11 634 C3 C11 C 0 1 Y N N 11.453 -4.331 -33.308 1.895 1.365 0.026 C3 634 12 634 N6 N2 N 0 1 Y N N 10.700 -1.613 -33.576 4.252 0.009 -0.068 N6 634 13 634 N7 N3 N 0 1 Y N N 8.459 -2.530 -33.759 5.333 2.249 -0.048 N7 634 14 634 C9 C12 C 0 1 Y N N 8.866 -4.720 -33.567 3.486 3.480 0.034 C9 634 15 634 O10 O1 O 0 1 N N N 11.856 -5.658 -33.171 0.713 2.026 0.073 O10 634 16 634 C11 C13 C 0 1 Y N N 13.159 -5.881 -32.774 -0.422 1.293 0.218 C11 634 17 634 C12 C14 C 0 1 Y N N 14.225 -5.871 -33.720 -0.391 0.096 0.921 C12 634 18 634 C14 C15 C 0 1 Y N N 15.806 -6.351 -31.887 -2.734 -0.202 0.528 C14 634 19 634 C16 C16 C 0 1 Y N N 13.409 -6.124 -31.396 -1.615 1.748 -0.322 C16 634 20 634 N17 N4 N 0 1 N N N 14.862 -6.605 -29.542 -3.976 1.447 -0.724 N17 634 21 634 C18 C17 C 0 1 N N N 15.991 -6.536 -28.733 -5.148 1.122 -0.143 C18 634 22 634 O19 O2 O 0 1 N N N 17.138 -6.238 -29.068 -5.157 0.538 0.920 O19 634 23 634 N22 N5 N 0 1 N N N 13.006 -1.007 -33.357 3.069 -1.998 -0.080 N22 634 24 634 C23 C18 C 0 1 Y N N 14.362 -1.140 -33.191 1.844 -2.685 -0.186 C23 634 25 634 N25 N6 N 0 1 Y N N 16.415 -1.863 -32.901 0.323 -4.261 -0.132 N25 634 26 634 N26 N7 N 0 1 Y N N 16.557 -0.530 -32.978 -0.284 -3.079 -0.574 N26 634 27 634 C27 C19 C 0 1 Y N N 15.304 -0.092 -33.155 0.625 -2.138 -0.612 C27 634 28 634 H1 H1 H 0 1 N N N 6.823 -3.980 -33.839 5.419 4.427 0.000 H1 634 29 634 H2 H2 H 0 1 N N N 16.364 -6.099 -33.973 -1.518 -1.580 1.617 H2 634 30 634 H3 H3 H 0 1 N N N 14.554 -6.616 -27.147 -6.497 1.006 -1.793 H3 634 31 634 H4 H4 H 0 1 N N N 15.702 -7.996 -27.193 -6.505 2.566 -0.936 H4 634 32 634 H5 H5 H 0 1 N N N 16.088 -6.570 -25.236 -8.558 1.267 -0.438 H5 634 33 634 H6 H6 H 0 1 N N N 17.494 -6.532 -26.353 -7.560 -0.077 0.169 H6 634 34 634 H7 H7 H 0 1 N N N 16.346 -5.152 -26.308 -7.568 1.483 1.026 H7 634 35 634 H8 H8 H 0 1 N N N 14.775 -3.297 -32.990 2.376 -4.697 0.455 H8 634 36 634 H9 H9 H 0 1 N N N 18.473 -2.086 -32.645 -0.728 -5.630 1.060 H9 634 37 634 H10 H10 H 0 1 N N N 17.451 -3.279 -31.774 -1.160 -5.645 -0.666 H10 634 38 634 H11 H11 H 0 1 N N N 17.659 -3.404 -33.554 0.380 -6.358 -0.128 H11 634 39 634 H12 H12 H 0 1 N N N 7.967 -1.667 -33.871 6.277 2.026 -0.081 H12 634 40 634 H13 H13 H 0 1 N N N 8.730 -5.790 -33.510 2.815 4.325 0.072 H13 634 41 634 H14 H14 H 0 1 N N N 14.028 -5.687 -34.766 0.536 -0.254 1.349 H14 634 42 634 H15 H15 H 0 1 N N N 16.818 -6.530 -31.554 -3.635 -0.787 0.646 H15 634 43 634 H16 H16 H 0 1 N N N 12.588 -6.128 -30.694 -1.643 2.684 -0.859 H16 634 44 634 H17 H17 H 0 1 N N N 14.017 -6.864 -29.074 -3.968 1.994 -1.526 H17 634 45 634 H18 H18 H 0 1 N N N 12.678 -0.068 -33.461 3.900 -2.494 -0.027 H18 634 46 634 H19 H19 H 0 1 N N N 15.043 0.951 -33.259 0.463 -1.114 -0.915 H19 634 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 634 N7 C8 SING Y N 1 634 N7 C5 SING Y N 2 634 C8 C9 DOUB Y N 3 634 C12 C13 DOUB Y N 4 634 C12 C11 SING Y N 5 634 C5 N6 DOUB Y N 6 634 C5 C4 SING Y N 7 634 N6 C1 SING Y N 8 634 C9 C4 SING Y N 9 634 C4 C3 DOUB Y N 10 634 C1 N22 SING N N 11 634 C1 N2 DOUB Y N 12 634 N22 C23 SING N N 13 634 C3 N2 SING Y N 14 634 C3 O10 SING N N 15 634 C13 C14 SING Y N 16 634 C23 C27 SING Y N 17 634 C23 C24 DOUB Y N 18 634 O10 C11 SING N N 19 634 C27 N26 DOUB Y N 20 634 C24 N25 SING Y N 21 634 N26 N25 SING Y N 22 634 N25 C28 SING N N 23 634 C11 C16 DOUB Y N 24 634 C14 C15 DOUB Y N 25 634 C16 C15 SING Y N 26 634 C15 N17 SING N N 27 634 N17 C18 SING N N 28 634 O19 C18 DOUB N N 29 634 C18 C20 SING N N 30 634 C20 C21 SING N N 31 634 C8 H1 SING N N 32 634 C13 H2 SING N N 33 634 C20 H3 SING N N 34 634 C20 H4 SING N N 35 634 C21 H5 SING N N 36 634 C21 H6 SING N N 37 634 C21 H7 SING N N 38 634 C24 H8 SING N N 39 634 C28 H9 SING N N 40 634 C28 H10 SING N N 41 634 C28 H11 SING N N 42 634 N7 H12 SING N N 43 634 C9 H13 SING N N 44 634 C12 H14 SING N N 45 634 C14 H15 SING N N 46 634 C16 H16 SING N N 47 634 N17 H17 SING N N 48 634 N22 H18 SING N N 49 634 C27 H19 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 634 SMILES ACDLabs 12.01 "c23c(nc(Nc1cn(C)nc1)nc2ncc3)Oc4cc(NC(CC)=O)ccc4" 634 InChI InChI 1.03 "InChI=1S/C19H19N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h4-11H,3H2,1-2H3,(H,22,27)(H2,20,23,24,25)" 634 InChIKey InChI 1.03 YWNHZBNRKJYHTR-UHFFFAOYSA-N 634 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)c1" 634 SMILES CACTVS 3.385 "CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)c1" 634 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C" 634 SMILES "OpenEye OEToolkits" 2.0.4 "CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C" # # 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 634 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide" 634 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]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 634 "Create component" 2016-01-18 RCSB 634 "Initial release" 2016-02-03 RCSB 634 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 634 _pdbx_chem_comp_synonyms.name "Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##