data_H6M # _chem_comp.id H6M _chem_comp.name "N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "hydrolysis product of 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 400.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6M _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 6DQ7 _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 H6M C02 C1 C 0 1 N N N -22.672 19.118 7.991 5.128 3.758 -0.064 C02 H6M 1 H6M C04 C2 C 0 1 N N N -22.675 19.078 6.436 5.025 2.268 -0.262 C04 H6M 2 H6M C05 C3 C 0 1 N N N -24.050 18.702 5.863 3.588 1.816 0.006 C05 H6M 3 H6M C07 C4 C 0 1 Y N N -24.537 20.271 3.826 2.274 -0.275 0.000 C07 H6M 4 H6M C08 C5 C 0 1 Y N N -24.835 21.378 4.703 1.143 0.448 0.372 C08 H6M 5 H6M C09 C6 C 0 1 Y N N -25.214 22.618 4.077 -0.055 -0.240 0.550 C09 H6M 6 H6M C11 C7 C 0 1 N N N -25.934 23.500 6.370 -2.293 -0.494 1.209 C11 H6M 7 H6M C12 C8 C 0 1 N N N -27.368 22.942 6.630 -3.131 0.059 2.341 C12 H6M 8 H6M C13 C9 C 0 1 N N N -28.524 23.773 5.976 -4.295 0.884 1.768 C13 H6M 9 H6M C15 C10 C 0 1 N N N -29.568 22.569 3.955 -4.673 1.772 -0.463 C15 H6M 10 H6M C16 C11 C 0 1 N N N -29.723 22.303 2.436 -4.259 2.588 -1.660 C16 H6M 11 H6M C19 C12 C 0 1 N N N -27.815 24.341 3.637 -2.599 2.399 0.584 C19 H6M 12 H6M C20 C13 C 0 1 N N N -26.452 24.872 4.288 -1.497 1.479 0.005 C20 H6M 13 H6M C22 C14 C 0 1 Y N N -24.960 21.628 1.928 1.016 -2.211 0.006 C22 H6M 14 H6M C23 C15 C 0 1 Y N N -25.025 21.753 0.343 0.947 -3.681 -0.191 C23 H6M 15 H6M C24 C16 C 0 1 Y N N -25.720 22.809 -0.318 2.094 -4.384 -0.552 C24 H6M 16 H6M C25 C17 C 0 1 Y N N -25.759 22.890 -1.744 2.014 -5.755 -0.732 C25 H6M 17 H6M C26 C18 C 0 1 Y N N -25.087 21.889 -2.500 0.788 -6.377 -0.544 C26 H6M 18 H6M C27 C19 C 0 1 Y N N -24.410 20.858 -1.784 -0.310 -5.616 -0.185 C27 H6M 19 H6M N06 N1 N 0 1 N N N -24.145 18.981 4.380 3.488 0.367 -0.187 N06 H6M 20 H6M N10 N2 N 0 1 N N N -25.541 23.839 4.928 -1.206 0.439 0.919 N10 H6M 21 H6M N14 N3 N 0 1 N N N -28.669 23.538 4.524 -3.862 1.691 0.610 N14 H6M 22 H6M N21 N4 N 0 1 Y N N -25.262 22.729 2.698 -0.080 -1.556 0.359 N21 H6M 23 H6M N28 N5 N 0 1 Y N N -24.399 20.819 -0.422 -0.205 -4.314 -0.016 N28 H6M 24 H6M N29 N6 N 0 1 Y N N -24.599 20.418 2.463 2.174 -1.591 -0.167 N29 H6M 25 H6M O01 O1 O 0 1 N N N -21.706 18.566 8.686 6.303 4.380 -0.251 O01 H6M 26 H6M O03 O2 O 0 1 N N N -23.635 19.696 8.663 4.153 4.393 0.259 O03 H6M 27 H6M O17 O3 O 0 1 N N N -28.635 21.438 1.994 -5.278 2.518 -2.660 O17 H6M 28 H6M O18 O4 O 0 1 N N N -30.273 21.901 4.770 -5.736 1.188 -0.465 O18 H6M 29 H6M H1 H1 H 0 1 N N N -21.937 18.335 6.100 5.300 2.018 -1.287 H1 H6M 30 H6M H2 H2 H 0 1 N N N -22.394 20.071 6.056 5.700 1.762 0.428 H2 H6M 31 H6M H3 H3 H 0 1 N N N -24.823 19.286 6.384 3.314 2.065 1.031 H3 H6M 32 H6M H4 H4 H 0 1 N N N -24.224 17.629 6.034 2.914 2.322 -0.685 H4 H6M 33 H6M H5 H5 H 0 1 N N N -24.777 21.281 5.777 1.195 1.517 0.520 H5 H6M 34 H6M H6 H6 H 0 1 N N N -25.220 22.747 6.735 -1.878 -1.459 1.500 H6 H6M 35 H6M H7 H7 H 0 1 N N N -25.830 24.421 6.962 -2.915 -0.617 0.322 H7 H6M 36 H6M H8 H8 H 0 1 N N N -27.535 22.920 7.717 -3.527 -0.765 2.935 H8 H6M 37 H6M H9 H9 H 0 1 N N N -27.414 21.918 6.231 -2.512 0.696 2.973 H9 H6M 38 H6M H10 H10 H 0 1 N N N -28.319 24.842 6.137 -5.091 0.208 1.454 H10 H6M 39 H6M H11 H11 H 0 1 N N N -29.469 23.502 6.469 -4.677 1.549 2.543 H11 H6M 40 H6M H12 H12 H 0 1 N N N -29.683 23.256 1.888 -4.115 3.626 -1.360 H12 H6M 41 H6M H13 H13 H 0 1 N N N -30.688 21.810 2.244 -3.326 2.193 -2.064 H13 H6M 42 H6M H14 H14 H 0 1 N N N -28.396 25.215 3.307 -2.328 2.695 1.598 H14 H6M 43 H6M H15 H15 H 0 1 N N N -27.556 23.723 2.765 -2.694 3.287 -0.040 H15 H6M 44 H6M H16 H16 H 0 1 N N N -25.879 25.372 3.494 -1.842 1.048 -0.934 H16 H6M 45 H6M H17 H17 H 0 1 N N N -26.719 25.604 5.064 -0.595 2.064 -0.176 H17 H6M 46 H6M H18 H18 H 0 1 N N N -26.226 23.561 0.270 3.032 -3.867 -0.691 H18 H6M 47 H6M H19 H19 H 0 1 N N N -26.287 23.693 -2.237 2.886 -6.326 -1.013 H19 H6M 48 H6M H20 H20 H 0 1 N N N -25.090 21.909 -3.580 0.692 -7.444 -0.682 H20 H6M 49 H6M H21 H21 H 0 1 N N N -23.892 20.088 -2.336 -1.266 -6.097 -0.038 H21 H6M 50 H6M H22 H22 H 0 1 N N N -24.801 18.318 4.019 4.271 -0.143 -0.446 H22 H6M 51 H6M H23 H23 H 0 1 N N N -21.875 18.684 9.613 6.319 5.338 -0.116 H23 H6M 52 H6M H24 H24 H 0 1 N N N -28.722 21.269 1.063 -5.078 3.022 -3.461 H24 H6M 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 H6M C26 C27 DOUB Y N 1 H6M C26 C25 SING Y N 2 H6M C27 N28 SING Y N 3 H6M C25 C24 DOUB Y N 4 H6M N28 C23 DOUB Y N 5 H6M C24 C23 SING Y N 6 H6M C23 C22 SING N N 7 H6M C22 N29 DOUB Y N 8 H6M C22 N21 SING Y N 9 H6M O17 C16 SING N N 10 H6M C16 C15 SING N N 11 H6M N29 C07 SING Y N 12 H6M N21 C09 DOUB Y N 13 H6M C19 C20 SING N N 14 H6M C19 N14 SING N N 15 H6M C07 N06 SING N N 16 H6M C07 C08 DOUB Y N 17 H6M C15 N14 SING N N 18 H6M C15 O18 DOUB N N 19 H6M C09 C08 SING Y N 20 H6M C09 N10 SING N N 21 H6M C20 N10 SING N N 22 H6M N06 C05 SING N N 23 H6M N14 C13 SING N N 24 H6M N10 C11 SING N N 25 H6M C05 C04 SING N N 26 H6M C13 C12 SING N N 27 H6M C11 C12 SING N N 28 H6M C04 C02 SING N N 29 H6M C02 O03 DOUB N N 30 H6M C02 O01 SING N N 31 H6M C04 H1 SING N N 32 H6M C04 H2 SING N N 33 H6M C05 H3 SING N N 34 H6M C05 H4 SING N N 35 H6M C08 H5 SING N N 36 H6M C11 H6 SING N N 37 H6M C11 H7 SING N N 38 H6M C12 H8 SING N N 39 H6M C12 H9 SING N N 40 H6M C13 H10 SING N N 41 H6M C13 H11 SING N N 42 H6M C16 H12 SING N N 43 H6M C16 H13 SING N N 44 H6M C19 H14 SING N N 45 H6M C19 H15 SING N N 46 H6M C20 H16 SING N N 47 H6M C20 H17 SING N N 48 H6M C24 H18 SING N N 49 H6M C25 H19 SING N N 50 H6M C26 H20 SING N N 51 H6M C27 H21 SING N N 52 H6M N06 H22 SING N N 53 H6M O01 H23 SING N N 54 H6M O17 H24 SING N N 55 # # 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 H6M SMILES ACDLabs 12.01 "C(=O)(O)CCNc2cc(N1CCCN(C(=O)CO)CC1)nc(n2)c3ccccn3" H6M InChI InChI 1.03 "InChI=1S/C19H24N6O4/c26-13-17(27)25-9-3-8-24(10-11-25)16-12-15(21-7-5-18(28)29)22-19(23-16)14-4-1-2-6-20-14/h1-2,4,6,12,26H,3,5,7-11,13H2,(H,28,29)(H,21,22,23)" H6M InChIKey InChI 1.03 BFXYLSMGFITUJF-UHFFFAOYSA-N H6M SMILES_CANONICAL CACTVS 3.385 "OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3" H6M SMILES CACTVS 3.385 "OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3" H6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=O)O" H6M SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=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 H6M "SYSTEMATIC NAME" ACDLabs 12.01 "N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine" H6M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[6-[4-(2-oxidanylethanoyl)-1,4-diazepan-1-yl]-2-pyridin-2-yl-pyrimidin-4-yl]amino]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H6M "Create component" 2018-06-11 RCSB H6M "Initial release" 2019-06-12 RCSB H6M "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id H6M _pdbx_chem_comp_synonyms.name "hydrolysis product of 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##