data_D8P # _chem_comp.id D8P _chem_comp.name "[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _chem_comp.pdbx_modified_date 2020-04-17 _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 221.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8P _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 5QBI _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 D8P C4 C1 C 0 1 Y N N -4.197 1.269 11.251 1.002 -1.000 0.559 C4 D8P 1 D8P C5 C2 C 0 1 Y N N -3.738 0.420 10.223 0.655 0.347 0.391 C5 D8P 2 D8P C6 C3 C 0 1 N N S -5.260 0.065 8.278 -1.662 0.426 -0.203 C6 D8P 3 D8P N1 N1 N 0 1 N N N -4.752 -0.418 9.584 -0.640 0.682 0.754 N1 D8P 4 D8P C7 C4 C 0 1 N N N -6.211 1.251 8.498 -2.159 -0.974 -0.484 C7 D8P 5 D8P C8 C5 C 0 1 N N N -7.133 1.373 9.728 -1.043 -1.824 -1.126 C8 D8P 6 D8P N2 N2 N 0 1 N N N -6.589 0.597 10.952 -0.520 -2.759 -0.061 N2 D8P 7 D8P C9 C6 C 0 1 N N N -5.603 1.361 11.784 -0.047 -1.947 1.076 C9 D8P 8 D8P C10 C7 C 0 1 N N N -4.218 0.473 7.249 -2.883 1.272 0.186 C10 D8P 9 D8P C11 C8 C 0 1 N N N -4.460 -1.836 9.716 -0.707 2.057 1.266 C11 D8P 10 D8P O O1 O 0 1 N N N -4.834 0.964 6.066 -3.878 1.171 -0.836 O D8P 11 D8P N N3 N 0 1 Y N N -2.451 0.339 9.839 1.528 1.215 -0.073 N D8P 12 D8P C1 C9 C 0 1 Y N N -1.549 1.114 10.464 2.760 0.849 -0.384 C1 D8P 13 D8P C C10 C 0 1 N N N -0.122 0.974 10.025 3.729 1.876 -0.910 C D8P 14 D8P C3 C11 C 0 1 Y N N -3.238 2.067 11.860 2.279 -1.409 0.253 C3 D8P 15 D8P C2 C12 C 0 1 Y N N -1.915 1.992 11.472 3.173 -0.460 -0.233 C2 D8P 16 D8P H1 H1 H 0 1 N N N -5.856 -0.745 7.833 -1.310 0.831 -1.164 H1 D8P 17 D8P H2 H2 H 0 1 N N N -5.577 2.150 8.504 -2.484 -1.443 0.443 H2 D8P 18 D8P H3 H3 H 0 1 N N N -6.873 1.275 7.620 -3.006 -0.925 -1.173 H3 D8P 19 D8P H4 H4 H 0 1 N N N -7.226 2.436 9.996 -1.454 -2.411 -1.945 H4 D8P 20 D8P H5 H5 H 0 1 N N N -8.124 0.973 9.468 -0.241 -1.185 -1.479 H5 D8P 21 D8P H6 H6 H 0 1 N N N -7.363 0.349 11.534 -1.248 -3.393 0.233 H6 D8P 22 D8P H8 H8 H 0 1 N N N -5.904 2.419 11.803 0.397 -2.605 1.825 H8 D8P 23 D8P H9 H9 H 0 1 N N N -5.619 0.957 12.807 -0.872 -1.397 1.514 H9 D8P 24 D8P H10 H10 H 0 1 N N N -3.600 -0.402 6.996 -3.292 0.908 1.128 H10 D8P 25 D8P H11 H11 H 0 1 N N N -3.580 1.261 7.676 -2.583 2.314 0.298 H11 D8P 26 D8P H12 H12 H 0 1 N N N -4.094 -2.043 10.733 -1.619 2.183 1.850 H12 D8P 27 D8P H13 H13 H 0 1 N N N -5.375 -2.417 9.530 0.159 2.252 1.899 H13 D8P 28 D8P H14 H14 H 0 1 N N N -3.690 -2.121 8.984 -0.711 2.756 0.430 H14 D8P 29 D8P H15 H15 H 0 1 N N N -4.164 1.212 5.439 -4.679 1.681 -0.656 H15 D8P 30 D8P H16 H16 H 0 1 N N N -0.056 0.222 9.225 4.266 2.330 -0.077 H16 D8P 31 D8P H17 H17 H 0 1 N N N 0.242 1.941 9.649 4.440 1.395 -1.582 H17 D8P 32 D8P H18 H18 H 0 1 N N N 0.495 0.656 10.879 3.181 2.647 -1.452 H18 D8P 33 D8P H19 H19 H 0 1 N N N -3.529 2.752 12.643 2.581 -2.438 0.381 H19 D8P 34 D8P H20 H20 H 0 1 N N N -1.171 2.612 11.950 4.184 -0.744 -0.486 H20 D8P 35 # # 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 D8P O C10 SING N N 1 D8P C10 C6 SING N N 2 D8P C6 C7 SING N N 3 D8P C6 N1 SING N N 4 D8P C7 C8 SING N N 5 D8P N1 C11 SING N N 6 D8P N1 C5 SING N N 7 D8P C8 N2 SING N N 8 D8P N C5 DOUB Y N 9 D8P N C1 SING Y N 10 D8P C C1 SING N N 11 D8P C5 C4 SING Y N 12 D8P C1 C2 DOUB Y N 13 D8P N2 C9 SING N N 14 D8P C4 C9 SING N N 15 D8P C4 C3 DOUB Y N 16 D8P C2 C3 SING Y N 17 D8P C6 H1 SING N N 18 D8P C7 H2 SING N N 19 D8P C7 H3 SING N N 20 D8P C8 H4 SING N N 21 D8P C8 H5 SING N N 22 D8P N2 H6 SING N N 23 D8P C9 H8 SING N N 24 D8P C9 H9 SING N N 25 D8P C10 H10 SING N N 26 D8P C10 H11 SING N N 27 D8P C11 H12 SING N N 28 D8P C11 H13 SING N N 29 D8P C11 H14 SING N N 30 D8P O H15 SING N N 31 D8P C H16 SING N N 32 D8P C H17 SING N N 33 D8P C H18 SING N N 34 D8P C3 H19 SING N N 35 D8P C2 H20 SING N N 36 # # 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 D8P SMILES ACDLabs 12.01 "c21CNCCC(N(c1nc(cc2)C)C)CO" D8P InChI InChI 1.03 "InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1" D8P InChIKey InChI 1.03 SQWOYWAMWYZLDY-NSHDSACASA-N D8P SMILES_CANONICAL CACTVS 3.385 "CN1[C@H](CO)CCNCc2ccc(C)nc12" D8P SMILES CACTVS 3.385 "CN1[CH](CO)CCNCc2ccc(C)nc12" D8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(n1)N([C@@H](CCNC2)CO)C" D8P SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(n1)N(C(CCNC2)CO)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 D8P "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol" D8P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S})-1,9-dimethyl-3,4,5,6-tetrahydro-2~{H}-pyrido[2,3-b][1,5]diazocin-2-yl]methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D8P "Create component" 2017-10-23 RCSB D8P "Initial release" 2020-04-22 RCSB ##