data_GDH # _chem_comp.id GDH _chem_comp.name "7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-12 _chem_comp.pdbx_modified_date 2018-10-05 _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 374.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GDH _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 6HM7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GDH C4 C1 C 0 1 Y N N 25.831 -42.780 40.774 -1.766 4.188 0.195 C4 GDH 1 GDH C5 C2 C 0 1 Y N N 26.683 -43.604 40.073 -0.458 4.582 0.405 C5 GDH 2 GDH C6 C3 C 0 1 Y N N 26.852 -43.395 38.715 0.567 3.655 0.358 C6 GDH 3 GDH C7 C4 C 0 1 Y N N 26.165 -42.357 38.101 0.290 2.322 0.099 C7 GDH 4 GDH C10 C5 C 0 1 Y N N 27.438 -41.855 34.743 3.601 0.759 0.189 C10 GDH 5 GDH C13 C6 C 0 1 N N N 25.475 -39.284 32.775 3.586 -2.964 -0.451 C13 GDH 6 GDH C15 C7 C 0 1 Y N N 28.547 -41.448 32.784 5.780 0.019 0.296 C15 GDH 7 GDH C17 C8 C 0 1 Y N N 25.311 -41.516 38.791 -1.030 1.916 -0.113 C17 GDH 8 GDH C20 C9 C 0 1 Y N N 22.574 -39.412 37.332 -1.165 -1.433 -1.818 C20 GDH 9 GDH C21 C10 C 0 1 Y N N 23.257 -38.352 36.772 -1.922 -2.159 -0.914 C21 GDH 10 GDH C22 C11 C 0 1 N N N 22.453 -37.293 36.064 -2.247 -3.610 -1.204 C22 GDH 11 GDH C26 C12 C 0 1 N N N 25.442 -37.194 36.282 -3.206 -2.381 1.220 C26 GDH 12 GDH C28 C13 C 0 1 Y N N 25.302 -39.348 37.544 -2.092 -0.251 0.517 C28 GDH 13 GDH C1 C14 C 0 1 N N N 24.067 -41.065 42.219 -4.348 3.489 -0.192 C1 GDH 14 GDH O2 O1 O 0 1 N N N 24.303 -40.884 40.813 -3.347 2.472 -0.263 O2 GDH 15 GDH C3 C15 C 0 1 Y N N 25.157 -41.748 40.145 -2.061 2.858 -0.058 C3 GDH 16 GDH O8 O2 O 0 1 N N N 26.251 -42.081 36.752 1.299 1.414 0.053 O8 GDH 17 GDH C9 C16 C 0 1 N N N 27.376 -42.604 36.042 2.623 1.901 0.279 C9 GDH 18 GDH C11 C17 C 0 1 Y N N 26.457 -40.938 34.397 3.140 -0.516 -0.079 C11 GDH 19 GDH C12 C18 C 0 1 Y N N 26.521 -40.277 33.187 4.049 -1.560 -0.161 C12 GDH 20 GDH C14 C19 C 0 1 Y N N 27.604 -40.530 32.369 5.393 -1.281 0.032 C14 GDH 21 GDH N16 N1 N 0 1 Y N N 28.478 -42.120 33.947 4.888 0.988 0.361 N16 GDH 22 GDH C18 C20 C 0 1 Y N N 24.620 -40.423 38.105 -1.336 0.491 -0.390 C18 GDH 23 GDH C19 C21 C 0 1 Y N N 23.242 -40.427 37.982 -0.869 -0.110 -1.558 C19 GDH 24 GDH C23 C22 C 0 1 N N N 22.630 -35.913 36.689 -1.472 -4.484 -0.212 C23 GDH 25 GDH N24 N2 N 0 1 N N N 23.894 -35.309 36.256 -2.200 -4.618 1.039 N24 GDH 26 GDH C25 C23 C 0 1 N N N 25.052 -35.881 36.941 -2.295 -3.428 1.869 C25 GDH 27 GDH C27 C24 C 0 1 Y N N 24.641 -38.319 36.883 -2.380 -1.573 0.241 C27 GDH 28 GDH H1 H1 H 0 1 N N N 25.686 -42.942 41.832 -2.561 4.918 0.234 H1 GDH 29 GDH H2 H2 H 0 1 N N N 27.211 -44.401 40.575 -0.235 5.619 0.606 H2 GDH 30 GDH H3 H3 H 0 1 N N N 27.510 -44.031 38.141 1.587 3.971 0.522 H3 GDH 31 GDH H4 H4 H 0 1 N N N 24.680 -39.799 32.216 3.582 -3.131 -1.528 H4 GDH 32 GDH H5 H5 H 0 1 N N N 25.046 -38.810 33.670 4.262 -3.675 0.024 H5 GDH 33 GDH H6 H6 H 0 1 N N N 25.932 -38.514 32.136 2.579 -3.104 -0.058 H6 GDH 34 GDH H7 H7 H 0 1 N N N 29.390 -41.638 32.137 6.826 0.245 0.443 H7 GDH 35 GDH H8 H8 H 0 1 N N N 21.497 -39.447 37.260 -0.805 -1.901 -2.722 H8 GDH 36 GDH H9 H9 H 0 1 N N N 21.389 -37.568 36.110 -3.317 -3.778 -1.083 H9 GDH 37 GDH H10 H10 H 0 1 N N N 22.775 -37.249 35.013 -1.948 -3.857 -2.222 H10 GDH 38 GDH H11 H11 H 0 1 N N N 26.514 -37.381 36.444 -4.019 -2.879 0.691 H11 GDH 39 GDH H12 H12 H 0 1 N N N 25.239 -37.136 35.202 -3.615 -1.723 1.987 H12 GDH 40 GDH H13 H13 H 0 1 N N N 26.378 -39.312 37.625 -2.457 0.208 1.424 H13 GDH 41 GDH H14 H14 H 0 1 N N N 23.369 -40.294 42.576 -5.328 3.048 -0.374 H14 GDH 42 GDH H15 H15 H 0 1 N N N 23.633 -42.061 42.393 -4.333 3.946 0.798 H15 GDH 43 GDH H16 H16 H 0 1 N N N 25.018 -40.979 42.764 -4.147 4.251 -0.946 H16 GDH 44 GDH H17 H17 H 0 1 N N N 27.242 -43.680 35.856 2.679 2.351 1.270 H17 GDH 45 GDH H18 H18 H 0 1 N N N 28.299 -42.444 36.619 2.868 2.650 -0.474 H18 GDH 46 GDH H19 H19 H 0 1 N N N 25.641 -40.741 35.076 2.085 -0.697 -0.223 H19 GDH 47 GDH H20 H20 H 0 1 N N N 27.711 -40.020 31.423 6.128 -2.070 -0.021 H20 GDH 48 GDH H21 H21 H 0 1 N N N 22.677 -41.244 38.405 -0.275 0.459 -2.258 H21 GDH 49 GDH H22 H22 H 0 1 N N N 21.796 -35.266 36.380 -1.321 -5.472 -0.647 H22 GDH 50 GDH H23 H23 H 0 1 N N N 22.632 -36.010 37.785 -0.502 -4.027 -0.014 H23 GDH 51 GDH H24 H24 H 0 1 N N N 23.999 -35.455 35.272 -3.111 -5.025 0.885 H24 GDH 52 GDH H26 H26 H 0 1 N N N 25.896 -35.178 36.882 -1.300 -3.004 2.003 H26 GDH 53 GDH H27 H27 H 0 1 N N N 24.799 -36.063 37.996 -2.701 -3.702 2.843 H27 GDH 54 # 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 GDH C14 C15 DOUB Y N 1 GDH C14 C12 SING Y N 2 GDH C13 C12 SING N N 3 GDH C15 N16 SING Y N 4 GDH C12 C11 DOUB Y N 5 GDH N16 C10 DOUB Y N 6 GDH C11 C10 SING Y N 7 GDH C10 C9 SING N N 8 GDH C9 O8 SING N N 9 GDH C22 C23 SING N N 10 GDH C22 C21 SING N N 11 GDH N24 C23 SING N N 12 GDH N24 C25 SING N N 13 GDH C26 C27 SING N N 14 GDH C26 C25 SING N N 15 GDH O8 C7 SING N N 16 GDH C21 C27 DOUB Y N 17 GDH C21 C20 SING Y N 18 GDH C27 C28 SING Y N 19 GDH C20 C19 DOUB Y N 20 GDH C28 C18 DOUB Y N 21 GDH C19 C18 SING Y N 22 GDH C7 C6 DOUB Y N 23 GDH C7 C17 SING Y N 24 GDH C18 C17 SING N N 25 GDH C6 C5 SING Y N 26 GDH C17 C3 DOUB Y N 27 GDH C5 C4 DOUB Y N 28 GDH C3 C4 SING Y N 29 GDH C3 O2 SING N N 30 GDH O2 C1 SING N N 31 GDH C4 H1 SING N N 32 GDH C5 H2 SING N N 33 GDH C6 H3 SING N N 34 GDH C13 H4 SING N N 35 GDH C13 H5 SING N N 36 GDH C13 H6 SING N N 37 GDH C15 H7 SING N N 38 GDH C20 H8 SING N N 39 GDH C22 H9 SING N N 40 GDH C22 H10 SING N N 41 GDH C26 H11 SING N N 42 GDH C26 H12 SING N N 43 GDH C28 H13 SING N N 44 GDH C1 H14 SING N N 45 GDH C1 H15 SING N N 46 GDH C1 H16 SING N N 47 GDH C9 H17 SING N N 48 GDH C9 H18 SING N N 49 GDH C11 H19 SING N N 50 GDH C14 H20 SING N N 51 GDH C19 H21 SING N N 52 GDH C23 H22 SING N N 53 GDH C23 H23 SING N N 54 GDH N24 H24 SING N N 55 GDH C25 H26 SING N N 56 GDH C25 H27 SING N N 57 # 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 GDH InChI InChI 1.03 "InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3" GDH InChIKey InChI 1.03 KYANYGKXMNYFBX-UHFFFAOYSA-N GDH SMILES_CANONICAL CACTVS 3.385 "COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3" GDH SMILES CACTVS 3.385 "COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3" GDH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccnc(c1)COc2cccc(c2c3ccc4c(c3)CCNCC4)OC" GDH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccnc(c1)COc2cccc(c2c3ccc4c(c3)CCNCC4)OC" # 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 GDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GDH "Create component" 2018-09-12 EBI GDH "Initial release" 2018-10-10 RCSB #