data_B2L # _chem_comp.id B2L _chem_comp.name "4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-02 _chem_comp.pdbx_modified_date 2011-09-09 _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 277.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B2L _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 3B26 _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 B2L C1 C1 C 0 1 N N N -3.148 11.309 1.513 -3.965 1.574 -0.516 C1 B2L 1 B2L O2 O2 O 0 1 N N N -3.900 10.197 2.089 -4.690 0.728 0.381 O2 B2L 2 B2L C3 C3 C 0 1 N N N -3.749 9.013 1.229 -4.517 -0.672 0.143 C3 B2L 3 B2L C4 C4 C 0 1 Y N N -2.447 8.698 0.792 -3.055 -1.018 0.251 C4 B2L 4 B2L C5 C5 C 0 1 Y N N -2.116 7.382 0.449 -2.652 -2.263 0.618 C5 B2L 5 B2L C6 C6 C 0 1 Y N N -0.821 7.085 0.011 -1.296 -2.573 0.714 C6 B2L 6 B2L C7 C7 C 0 1 Y N N 0.157 8.086 -0.023 -0.338 -1.642 0.446 C7 B2L 7 B2L C8 C8 C 0 1 Y N N -0.145 9.419 0.338 -0.718 -0.347 0.066 C8 B2L 8 B2L C9 C9 C 0 1 Y N N -1.470 9.720 0.742 -2.092 -0.033 -0.033 C9 B2L 9 B2L C10 C10 C 0 1 Y N N -1.830 11.048 1.070 -2.493 1.261 -0.414 C10 B2L 10 B2L C11 C11 C 0 1 Y N N -0.866 12.068 1.044 -1.556 2.208 -0.683 C11 B2L 11 B2L C12 C12 C 0 1 Y N N 0.433 11.772 0.613 -0.198 1.919 -0.591 C12 B2L 12 B2L C13 C13 C 0 1 Y N N 0.817 10.461 0.273 0.238 0.658 -0.221 C13 B2L 13 B2L C14 C14 C 0 1 Y N N 2.139 10.286 -0.167 1.686 0.363 -0.127 C14 B2L 14 B2L N15 N15 N 0 1 Y N N 3.158 10.777 0.579 2.191 -0.730 -0.695 N15 B2L 15 B2L C16 C16 C 0 1 Y N N 2.430 9.769 -1.444 2.545 1.231 0.555 C16 B2L 16 B2L C17 C17 C 0 1 Y N N 3.766 9.693 -1.847 3.889 0.914 0.616 C17 B2L 17 B2L C18 C18 C 0 1 N N N 4.141 9.049 -3.198 4.853 1.818 1.340 C18 B2L 18 B2L N19 N19 N 0 1 Y N N 4.740 10.154 -1.028 4.321 -0.193 0.032 N19 B2L 19 B2L C20 C20 C 0 1 Y N N 4.439 10.712 0.160 3.485 -0.995 -0.612 C20 B2L 20 B2L N21 N21 N 0 1 N N N 5.418 11.168 0.938 3.979 -2.140 -1.214 N21 B2L 21 B2L H1 H1 H 0 1 N N N -3.715 11.659 0.638 -4.304 1.398 -1.536 H1 B2L 22 B2L H1A H1A H 0 1 N N N -3.076 12.082 2.292 -4.134 2.617 -0.250 H1A B2L 23 B2L H3 H3 H 0 1 N N N -4.113 8.149 1.805 -5.082 -1.240 0.882 H3 B2L 24 B2L H3A H3A H 0 1 N N N -4.356 9.190 0.329 -4.876 -0.918 -0.857 H3A B2L 25 B2L H5 H5 H 0 1 N N N -2.857 6.600 0.522 -3.390 -3.020 0.838 H5 B2L 26 B2L H6 H6 H 0 1 N N N -0.575 6.081 -0.302 -0.999 -3.570 1.007 H6 B2L 27 B2L H7 H7 H 0 1 N N N 1.161 7.835 -0.331 0.708 -1.900 0.526 H7 B2L 28 B2L H11 H11 H 0 1 N N N -1.123 13.070 1.353 -1.870 3.200 -0.974 H11 B2L 29 B2L H12 H12 H 0 1 N N N 1.158 12.569 0.540 0.527 2.689 -0.812 H12 B2L 30 B2L H16 H16 H 0 1 N N N 1.637 9.438 -2.098 2.167 2.128 1.023 H16 B2L 31 B2L H18 H18 H 0 1 N N N 5.235 9.055 -3.317 4.923 1.514 2.384 H18 B2L 32 B2L H18A H18A H 0 0 N N N 3.775 8.012 -3.224 5.836 1.748 0.875 H18A B2L 33 B2L H18B H18B H 0 0 N N N 3.681 9.621 -4.017 4.497 2.847 1.284 H18B B2L 34 B2L HN21 HN21 H 0 0 N N N 5.031 11.521 1.789 3.379 -2.736 -1.689 HN21 B2L 35 B2L HN2A HN2A H 0 0 N N N 6.053 10.424 1.145 4.925 -2.346 -1.161 HN2A B2L 36 # 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 B2L C1 O2 SING N N 1 B2L C1 C10 SING N N 2 B2L O2 C3 SING N N 3 B2L C3 C4 SING N N 4 B2L C4 C5 DOUB Y N 5 B2L C4 C9 SING Y N 6 B2L C5 C6 SING Y N 7 B2L C6 C7 DOUB Y N 8 B2L C7 C8 SING Y N 9 B2L C8 C9 DOUB Y N 10 B2L C8 C13 SING Y N 11 B2L C9 C10 SING Y N 12 B2L C10 C11 DOUB Y N 13 B2L C11 C12 SING Y N 14 B2L C12 C13 DOUB Y N 15 B2L C13 C14 SING N N 16 B2L C14 N15 DOUB Y N 17 B2L C14 C16 SING Y N 18 B2L N15 C20 SING Y N 19 B2L C16 C17 DOUB Y N 20 B2L C17 C18 SING N N 21 B2L C17 N19 SING Y N 22 B2L N19 C20 DOUB Y N 23 B2L C20 N21 SING N N 24 B2L C1 H1 SING N N 25 B2L C1 H1A SING N N 26 B2L C3 H3 SING N N 27 B2L C3 H3A SING N N 28 B2L C5 H5 SING N N 29 B2L C6 H6 SING N N 30 B2L C7 H7 SING N N 31 B2L C11 H11 SING N N 32 B2L C12 H12 SING N N 33 B2L C16 H16 SING N N 34 B2L C18 H18 SING N N 35 B2L C18 H18A SING N N 36 B2L C18 H18B SING N N 37 B2L N21 HN21 SING N N 38 B2L N21 HN2A SING N N 39 # 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 B2L SMILES ACDLabs 12.01 "n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C" B2L InChI InChI 1.03 "InChI=1S/C17H15N3O/c1-10-7-15(20-17(18)19-10)13-6-5-12-9-21-8-11-3-2-4-14(13)16(11)12/h2-7H,8-9H2,1H3,(H2,18,19,20)" B2L InChIKey InChI 1.03 RUGFWNOTXBMCJB-UHFFFAOYSA-N B2L SMILES_CANONICAL CACTVS 3.370 "Cc1cc(nc(N)n1)c2ccc3COCc4cccc2c34" B2L SMILES CACTVS 3.370 "Cc1cc(nc(N)n1)c2ccc3COCc4cccc2c34" B2L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc(nc(n1)N)c2ccc3c4c2cccc4COC3" B2L SMILES "OpenEye OEToolkits" 1.7.2 "Cc1cc(nc(n1)N)c2ccc3c4c2cccc4COC3" # 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 B2L "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B2L "Create component" 2011-08-02 PDBJ #