data_B4L # _chem_comp.id B4L _chem_comp.name "3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _chem_comp.pdbx_modified_date 2019-05-14 _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 261.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4L _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 6J3O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 B4L C10 C1 C 0 1 Y N N 6.782 5.053 -28.729 -3.657 -2.482 0.407 C10 B4L 1 B4L C13 C2 C 0 1 N N R 8.135 4.462 -34.988 1.908 0.428 0.466 C13 B4L 2 B4L C17 C3 C 0 1 N N N 7.176 2.472 -35.915 4.247 0.450 1.337 C17 B4L 3 B4L N01 N1 N 0 1 N N N 9.239 4.955 -34.095 0.750 1.257 0.122 N01 B4L 4 B4L C02 C4 C 0 1 N N N 8.984 5.153 -32.678 -0.506 0.701 0.086 C02 B4L 5 B4L C04 C5 C 0 1 N N N 9.699 5.920 -30.614 -2.818 0.971 -0.281 C04 B4L 6 B4L C06 C6 C 0 1 Y N N 8.476 5.508 -30.037 -2.988 -0.394 0.013 C06 B4L 7 B4L C07 C7 C 0 1 Y N N 7.538 4.919 -30.843 -1.861 -1.158 0.338 C07 B4L 8 B4L C09 C8 C 0 1 Y N N 6.429 4.618 -30.002 -2.320 -2.472 0.579 C09 B4L 9 B4L N11 N2 N 0 1 Y N N 7.999 5.578 -28.764 -4.080 -1.235 0.061 N11 B4L 10 B4L C12 C9 C 0 1 N N N 11.165 6.149 -32.502 -1.361 2.908 -0.538 C12 B4L 11 B4L C14 C10 C 0 1 N N N 8.338 5.026 -36.411 2.420 -0.281 -0.789 C14 B4L 12 B4L C16 C11 C 0 1 N N N 7.332 3.058 -37.335 4.692 -0.259 0.055 C16 B4L 13 B4L C18 C12 C 0 1 N N N 8.138 3.010 -34.990 3.019 1.314 1.036 C18 B4L 14 B4L C19 C13 C 0 1 N N N 7.538 4.942 -38.441 4.030 -1.897 -1.600 C19 B4L 15 B4L N03 N3 N 0 1 N N N 9.910 5.728 -31.905 -1.571 1.490 -0.237 N03 B4L 16 B4L N08 N4 N 0 1 N N N 7.813 4.750 -32.172 -0.647 -0.574 0.363 N08 B4L 17 B4L N15 N5 N 0 1 N N N 7.362 4.508 -37.328 3.594 -1.095 -0.449 N15 B4L 18 B4L O05 O1 O 0 1 N N N 10.523 6.431 -29.930 -3.774 1.671 -0.572 O05 B4L 19 B4L H1 H1 H 0 1 N N N 6.161 4.975 -27.849 -4.294 -3.347 0.522 H1 B4L 20 B4L H2 H2 H 0 1 N N N 7.173 4.829 -34.602 1.617 -0.313 1.210 H2 B4L 21 B4L H3 H3 H 0 1 N N N 6.165 2.702 -35.547 3.993 -0.292 2.094 H3 B4L 22 B4L H4 H4 H 0 1 N N N 7.308 1.381 -35.967 5.056 1.082 1.704 H4 B4L 23 B4L H5 H5 H 0 1 N N N 10.144 5.146 -34.474 0.870 2.198 -0.080 H5 B4L 24 B4L H6 H6 H 0 1 N N N 5.502 4.147 -30.294 -1.708 -3.318 0.853 H6 B4L 25 B4L H7 H7 H 0 1 N N N 8.488 5.963 -27.981 -4.998 -0.980 -0.120 H7 B4L 26 B4L H8 H8 H 0 1 N N N 11.806 6.599 -31.730 -1.178 3.030 -1.605 H8 B4L 27 B4L H9 H9 H 0 1 N N N 11.674 5.277 -32.939 -2.249 3.474 -0.254 H9 B4L 28 B4L H10 H10 H 0 1 N N N 10.966 6.890 -33.290 -0.502 3.275 0.023 H10 B4L 29 B4L H11 H11 H 0 1 N N N 9.342 4.750 -36.765 1.636 -0.924 -1.189 H11 B4L 30 B4L H12 H12 H 0 1 N N N 8.250 6.122 -36.377 2.698 0.462 -1.538 H12 B4L 31 B4L H13 H13 H 0 1 N N N 6.484 2.724 -37.951 4.958 0.483 -0.697 H13 B4L 32 B4L H14 H14 H 0 1 N N N 8.271 2.686 -37.771 5.557 -0.887 0.269 H14 B4L 33 B4L H15 H15 H 0 1 N N N 7.897 2.653 -33.978 3.283 2.081 0.308 H15 B4L 34 B4L H16 H16 H 0 1 N N N 9.140 2.657 -35.274 2.672 1.787 1.955 H16 B4L 35 B4L H17 H17 H 0 1 N N N 7.557 6.041 -38.408 4.898 -2.494 -1.319 H17 B4L 36 B4L H18 H18 H 0 1 N N N 8.497 4.571 -38.832 3.220 -2.558 -1.909 H18 B4L 37 B4L H19 H19 H 0 1 N N N 6.721 4.609 -39.098 4.295 -1.236 -2.424 H19 B4L 38 # # 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 B4L C19 N15 SING N N 1 B4L C16 N15 SING N N 2 B4L C16 C17 SING N N 3 B4L N15 C14 SING N N 4 B4L C14 C13 SING N N 5 B4L C17 C18 SING N N 6 B4L C18 C13 SING N N 7 B4L C13 N01 SING N N 8 B4L N01 C02 SING N N 9 B4L C02 N08 DOUB N N 10 B4L C02 N03 SING N N 11 B4L C12 N03 SING N N 12 B4L N08 C07 SING N N 13 B4L N03 C04 SING N N 14 B4L C07 C06 DOUB Y N 15 B4L C07 C09 SING Y N 16 B4L C04 C06 SING N N 17 B4L C04 O05 DOUB N N 18 B4L C06 N11 SING Y N 19 B4L C09 C10 DOUB Y N 20 B4L N11 C10 SING Y N 21 B4L C10 H1 SING N N 22 B4L C13 H2 SING N N 23 B4L C17 H3 SING N N 24 B4L C17 H4 SING N N 25 B4L N01 H5 SING N N 26 B4L C09 H6 SING N N 27 B4L N11 H7 SING N N 28 B4L C12 H8 SING N N 29 B4L C12 H9 SING N N 30 B4L C12 H10 SING N N 31 B4L C14 H11 SING N N 32 B4L C14 H12 SING N N 33 B4L C16 H13 SING N N 34 B4L C16 H14 SING N N 35 B4L C18 H15 SING N N 36 B4L C18 H16 SING N N 37 B4L C19 H17 SING N N 38 B4L C19 H18 SING N N 39 B4L C19 H19 SING N N 40 # # 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 B4L InChI InChI 1.03 "InChI=1S/C13H19N5O/c1-17-7-3-4-9(8-17)15-13-16-10-5-6-14-11(10)12(19)18(13)2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16)/t9-/m1/s1" B4L InChIKey InChI 1.03 DIBDHOFCFXCFCB-SECBINFHSA-N B4L SMILES_CANONICAL CACTVS 3.385 "CN1CCC[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C" B4L SMILES CACTVS 3.385 "CN1CCC[CH](C1)NC2=Nc3cc[nH]c3C(=O)N2C" B4L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C" B4L SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCC(C1)NC2=Nc3cc[nH]c3C(=O)N2C" # _pdbx_chem_comp_identifier.comp_id B4L _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4L "Create component" 2019-01-11 PDBJ B4L "Initial release" 2019-05-01 RCSB B4L "Modify model coordinates code" 2019-05-14 PDBJ ##