data_H6G # _chem_comp.id H6G _chem_comp.name "N-[6-(4-acryloyl-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 "C20 H24 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2018-11-16 _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 396.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6G _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 6DQ5 _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 H6G C13 C1 C 0 1 N N N -28.428 23.726 5.902 4.318 -1.151 1.681 C13 H6G 1 H6G C15 C2 C 0 1 N N N -29.155 22.354 3.927 4.619 -2.042 -0.561 C15 H6G 2 H6G C17 C3 C 0 1 N N N -28.881 20.874 1.984 4.939 -2.923 -2.799 C17 H6G 3 H6G C20 C4 C 0 1 N N N -26.299 24.718 4.218 1.469 -1.582 -0.049 C20 H6G 4 H6G C22 C5 C 0 1 Y N N -24.897 21.540 2.034 -0.843 2.237 0.010 C22 H6G 5 H6G C24 C6 C 0 1 Y N N -25.631 22.734 -0.063 -1.809 4.468 -0.522 C24 H6G 6 H6G C26 C7 C 0 1 Y N N -25.037 21.890 -2.197 -0.398 6.387 -0.522 C26 H6G 7 H6G C02 C8 C 0 1 N N N -22.552 19.067 7.913 -5.269 -3.503 -0.048 C02 H6G 8 H6G C04 C9 C 0 1 N N N -22.571 18.889 6.397 -5.089 -2.019 -0.237 C04 H6G 9 H6G C05 C10 C 0 1 N N N -23.997 18.809 5.861 -3.627 -1.647 0.015 C05 H6G 10 H6G C07 C11 C 0 1 Y N N -24.443 20.256 3.864 -2.202 0.371 0.007 C07 H6G 11 H6G C08 C12 C 0 1 Y N N -24.795 21.313 4.696 -1.108 -0.415 0.359 C08 H6G 12 H6G C09 C13 C 0 1 Y N N -25.216 22.496 4.098 0.128 0.206 0.525 C09 H6G 13 H6G C11 C14 C 0 1 N N N -25.923 23.355 6.302 2.385 0.336 1.157 C11 H6G 14 H6G C12 C15 C 0 1 N N N -27.353 22.902 6.599 3.206 -0.269 2.274 C12 H6G 15 H6G C16 C16 C 0 1 N N N -29.144 22.085 2.426 4.157 -2.807 -1.729 C16 H6G 16 H6G C19 C17 C 0 1 N N N -27.661 24.360 3.619 2.527 -2.564 0.509 C19 H6G 17 H6G C23 C18 C 0 1 Y N N -24.953 21.673 0.515 -0.698 3.702 -0.177 C23 H6G 18 H6G C25 C19 C 0 1 Y N N -25.683 22.859 -1.444 -1.657 5.833 -0.698 C25 H6G 19 H6G C27 C20 C 0 1 Y N N -24.376 20.852 -1.562 0.660 5.568 -0.168 C27 H6G 20 H6G N06 N1 N 0 1 N N N -23.995 18.996 4.425 -3.452 -0.204 -0.169 N06 H6G 21 H6G N10 N2 N 0 1 N N N -25.595 23.645 4.911 1.245 -0.535 0.875 N10 H6G 22 H6G N14 N3 N 0 1 N N N -28.423 23.478 4.476 3.827 -1.925 0.523 N14 H6G 23 H6G N21 N4 N 0 1 Y N N -25.242 22.571 2.778 0.221 1.521 0.344 N21 H6G 24 H6G N28 N5 N 0 1 Y N N -24.354 20.777 -0.246 0.488 4.272 -0.012 N28 H6G 25 H6G N29 N6 N 0 1 Y N N -24.498 20.398 2.554 -2.033 1.680 -0.157 N29 H6G 26 H6G O01 O1 O 0 1 N N N -23.445 19.755 8.474 -4.325 -4.193 0.257 O01 H6G 27 H6G O03 O2 O 0 1 N N N -21.645 18.527 8.596 -6.479 -4.060 -0.219 O03 H6G 28 H6G O18 O3 O 0 1 N N N -29.767 21.643 4.650 5.714 -1.514 -0.574 O18 H6G 29 H6G H1 H1 H 0 1 N N N -28.237 24.794 6.083 5.144 -0.516 1.361 H1 H6G 30 H6G H2 H2 H 0 1 N N N -29.412 23.455 6.312 4.673 -1.841 2.446 H2 H6G 31 H6G H3 H3 H 0 1 N N N -28.674 20.077 2.683 4.600 -3.485 -3.657 H3 H6G 32 H6G H4 H4 H 0 1 N N N -28.872 20.677 0.922 5.912 -2.454 -2.811 H4 H6G 33 H6G H5 H5 H 0 1 N N N -25.654 25.067 3.398 1.825 -1.164 -0.991 H5 H6G 34 H6G H6 H6 H 0 1 N N N -26.454 25.536 4.937 0.535 -2.118 -0.222 H6 H6G 35 H6G H7 H7 H 0 1 N N N -26.120 23.466 0.563 -2.774 4.002 -0.656 H7 H6G 36 H6G H8 H8 H 0 1 N N N -25.049 21.945 -3.276 -0.247 7.449 -0.647 H8 H6G 37 H6G H9 H9 H 0 1 N N N -22.040 17.961 6.139 -5.363 -1.747 -1.256 H9 H6G 38 H6G H10 H10 H 0 1 N N N -22.061 19.745 5.930 -5.727 -1.484 0.466 H10 H6G 39 H6G H11 H11 H 0 1 N N N -24.608 19.594 6.330 -3.353 -1.919 1.034 H11 H6G 40 H6G H12 H12 H 0 1 N N N -24.422 17.823 6.100 -2.989 -2.183 -0.688 H12 H6G 41 H6G H13 H13 H 0 1 N N N -24.743 21.219 5.771 -1.214 -1.480 0.499 H13 H6G 42 H6G H14 H14 H 0 1 N N N -25.245 22.559 6.644 2.026 1.319 1.460 H14 H6G 43 H6G H15 H15 H 0 1 N N N -25.737 24.270 6.884 3.001 0.432 0.263 H15 H6G 44 H6G H16 H16 H 0 1 N N N -27.517 22.969 7.685 2.562 -0.876 2.910 H16 H6G 45 H6G H17 H17 H 0 1 N N N -27.457 21.856 6.276 3.654 0.528 2.868 H17 H6G 46 H6G H18 H18 H 0 1 N N N -29.351 22.884 1.730 3.184 -3.276 -1.718 H18 H6G 47 H6G H19 H19 H 0 1 N N N -28.234 25.286 3.465 2.254 -2.853 1.524 H19 H6G 48 H6G H20 H20 H 0 1 N N N -27.502 23.862 2.651 2.566 -3.452 -0.122 H20 H6G 49 H6G H21 H21 H 0 1 N N N -26.206 23.679 -1.914 -2.500 6.452 -0.967 H21 H6G 50 H6G H22 H22 H 0 1 N N N -23.874 20.098 -2.150 1.642 5.996 -0.030 H22 H6G 51 H6G H23 H23 H 0 1 N N N -24.580 18.282 4.039 -4.210 0.349 -0.414 H23 H6G 52 H6G H24 H24 H 0 1 N N N -21.774 18.733 9.514 -6.545 -5.016 -0.086 H24 H6G 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 H6G C26 C27 DOUB Y N 1 H6G C26 C25 SING Y N 2 H6G C27 N28 SING Y N 3 H6G C25 C24 DOUB Y N 4 H6G N28 C23 DOUB Y N 5 H6G C24 C23 SING Y N 6 H6G C23 C22 SING N N 7 H6G C17 C16 DOUB N N 8 H6G C22 N29 DOUB Y N 9 H6G C22 N21 SING Y N 10 H6G C16 C15 SING N N 11 H6G N29 C07 SING Y N 12 H6G N21 C09 DOUB Y N 13 H6G C19 C20 SING N N 14 H6G C19 N14 SING N N 15 H6G C07 N06 SING N N 16 H6G C07 C08 DOUB Y N 17 H6G C15 N14 SING N N 18 H6G C15 O18 DOUB N N 19 H6G C09 C08 SING Y N 20 H6G C09 N10 SING N N 21 H6G C20 N10 SING N N 22 H6G N06 C05 SING N N 23 H6G N14 C13 SING N N 24 H6G N10 C11 SING N N 25 H6G C05 C04 SING N N 26 H6G C13 C12 SING N N 27 H6G C11 C12 SING N N 28 H6G C04 C02 SING N N 29 H6G C02 O01 DOUB N N 30 H6G C02 O03 SING N N 31 H6G C13 H1 SING N N 32 H6G C13 H2 SING N N 33 H6G C17 H3 SING N N 34 H6G C17 H4 SING N N 35 H6G C20 H5 SING N N 36 H6G C20 H6 SING N N 37 H6G C24 H7 SING N N 38 H6G C26 H8 SING N N 39 H6G C04 H9 SING N N 40 H6G C04 H10 SING N N 41 H6G C05 H11 SING N N 42 H6G C05 H12 SING N N 43 H6G C08 H13 SING N N 44 H6G C11 H14 SING N N 45 H6G C11 H15 SING N N 46 H6G C12 H16 SING N N 47 H6G C12 H17 SING N N 48 H6G C16 H18 SING N N 49 H6G C19 H19 SING N N 50 H6G C19 H20 SING N N 51 H6G C25 H21 SING N N 52 H6G C27 H22 SING N N 53 H6G N06 H23 SING N N 54 H6G O03 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 H6G SMILES ACDLabs 12.01 "C1CCN(CCN1C(=O)/C=C)c2cc(NCCC(=O)O)nc(n2)c3ccccn3" H6G InChI InChI 1.03 "InChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24)" H6G InChIKey InChI 1.03 GQZPLTPYSQYTFB-UHFFFAOYSA-N H6G SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)C(=O)C=C" H6G SMILES CACTVS 3.385 "OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)C(=O)C=C" H6G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=CC(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O" H6G SMILES "OpenEye OEToolkits" 2.0.6 "C=CC(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)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 H6G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine" H6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[6-(4-prop-2-enoyl-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 H6G "Create component" 2018-06-11 RCSB H6G "Initial release" 2018-11-21 RCSB #