data_M05 # _chem_comp.id M05 _chem_comp.name "4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C18 H21 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-02-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 342.846 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M05 _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 2VO7 _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 M05 N1 N1 N 0 1 N N N -6.809 -8.394 -8.200 -6.809 -8.394 -8.200 N1 M05 1 M05 C8 C8 C 0 1 N N N -8.030 -8.805 -7.494 -8.030 -8.805 -7.494 C8 M05 2 M05 C4 C4 C 0 1 N N N -10.216 -7.185 -9.193 -10.216 -7.185 -9.193 C4 M05 3 M05 C5 C5 C 0 1 N N N -9.383 -8.408 -9.639 -9.383 -8.408 -9.639 C5 M05 4 M05 N6 N6 N 1 1 N N N -10.073 -9.203 -10.713 -10.073 -9.203 -10.713 N6 M05 5 M05 C2 C2 C 0 1 N N N -7.124 -7.329 -9.157 -7.124 -7.329 -9.157 C2 M05 6 M05 C9 C9 C 0 1 Y N N -11.523 -7.460 -8.496 -11.523 -7.460 -8.496 C9 M05 7 M05 C10 C10 C 0 1 Y N N -12.554 -8.138 -9.148 -12.554 -8.138 -9.148 C10 M05 8 M05 C11 C11 C 0 1 Y N N -13.751 -8.372 -8.503 -13.751 -8.372 -8.503 C11 M05 9 M05 C12 C12 C 0 1 Y N N -13.942 -7.913 -7.209 -13.942 -7.913 -7.209 C12 M05 10 M05 CL1 CL1 CL 0 0 N N N -15.451 -8.197 -6.402 -15.451 -8.197 -6.402 CL1 M05 11 M05 C14 C14 C 0 1 Y N N -12.928 -7.223 -6.561 -12.928 -7.223 -6.561 C14 M05 12 M05 C15 C15 C 0 1 Y N N -11.729 -6.994 -7.201 -11.729 -6.994 -7.201 C15 M05 13 M05 C16 C16 C 0 1 Y N N -5.636 -9.177 -8.330 -5.636 -9.177 -8.330 C16 M05 14 M05 N17 N17 N 0 1 Y N N -5.704 -10.463 -7.920 -5.704 -10.463 -7.920 N17 M05 15 M05 C18 C18 C 0 1 Y N N -4.602 -11.218 -8.032 -4.602 -11.218 -8.032 C18 M05 16 M05 N19 N19 N 0 1 Y N N -3.390 -10.870 -8.469 -3.390 -10.870 -8.469 N19 M05 17 M05 C20 C20 C 0 1 Y N N -3.346 -9.569 -8.844 -3.346 -9.569 -8.844 C20 M05 18 M05 N21 N21 N 0 1 Y N N -2.258 -8.892 -9.322 -2.258 -8.892 -9.322 N21 M05 19 M05 C22 C22 C 0 1 Y N N -2.608 -7.606 -9.571 -2.608 -7.606 -9.571 C22 M05 20 M05 C23 C23 C 0 1 Y N N -3.928 -7.441 -9.250 -3.928 -7.441 -9.250 C23 M05 21 M05 C3 C3 C 0 1 N N N -9.058 -9.356 -8.471 -9.058 -9.356 -8.471 C3 M05 22 M05 C17 C17 C 0 1 N N N -8.071 -7.859 -10.218 -8.071 -7.859 -10.218 C17 M05 23 M05 C24 C24 C 0 1 Y N N -4.410 -8.671 -8.789 -4.410 -8.671 -8.789 C24 M05 24 M05 H8C1 1H8C H 0 0 N N N -7.776 -9.586 -6.762 -7.776 -9.586 -6.762 H8C1 M05 25 M05 H8C2 2H8C H 0 0 N N N -8.458 -7.927 -6.987 -8.458 -7.927 -6.988 H8C2 M05 26 M05 H2C1 1H2C H 0 0 N N N -7.601 -6.491 -8.627 -7.601 -6.491 -8.627 H2C1 M05 27 M05 H2C2 2H2C H 0 0 N N N -6.196 -6.983 -9.636 -6.196 -6.983 -9.636 H2C2 M05 28 M05 H3C1 1H3C H 0 0 N N N -8.659 -10.290 -8.893 -8.659 -10.290 -8.893 H3C1 M05 29 M05 H3C2 2H3C H 0 0 N N N -9.991 -9.501 -7.907 -9.991 -9.501 -7.907 H3C2 M05 30 M05 H4C1 1H4C H 0 0 N N N -9.593 -6.610 -8.492 -9.593 -6.610 -8.492 H4C1 M05 31 M05 H4C2 2H4C H 0 0 N N N -10.489 -6.667 -10.124 -10.489 -6.667 -10.124 H4C2 M05 32 M05 H6N1 1H6N H 0 0 N N N -10.226 -8.622 -11.512 -10.226 -8.622 -11.512 H6N1 M05 33 M05 H6N2 2H6N H 0 0 N N N -9.500 -9.981 -10.972 -9.500 -9.981 -10.972 H6N2 M05 34 M05 H171 1H17 H 0 0 N N N -7.564 -8.674 -10.756 -7.564 -8.674 -10.756 H171 M05 35 M05 H172 2H17 H 0 0 N N N -8.330 -7.018 -10.878 -8.330 -7.018 -10.878 H172 M05 36 M05 H10 H10 H 0 1 N N N -12.414 -8.481 -10.162 -12.414 -8.481 -10.162 H10 M05 37 M05 H15 H15 H 0 1 N N N -10.945 -6.450 -6.695 -10.945 -6.450 -6.695 H15 M05 38 M05 H11 H11 H 0 1 N N N -14.539 -8.913 -9.006 -14.539 -8.913 -9.006 H11 M05 39 M05 H14 H14 H 0 1 N N N -13.078 -6.865 -5.553 -13.078 -6.865 -5.553 H14 M05 40 M05 H18 H18 H 0 1 N N N -4.710 -12.248 -7.727 -4.710 -12.248 -7.727 H18 M05 41 M05 H21 H21 H 0 1 N N N -1.349 -9.283 -9.465 -1.349 -9.283 -9.465 H21 M05 42 M05 H22 H22 H 0 1 N N N -1.954 -6.839 -9.958 -1.954 -6.839 -9.958 H22 M05 43 M05 H23 H23 H 0 1 N N N -4.495 -6.526 -9.337 -4.496 -6.526 -9.337 H23 M05 44 M05 H4 H4 H 0 1 N N N -10.951 -9.535 -10.369 -10.951 -9.535 -10.369 H4 M05 45 # 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 M05 N1 C8 SING N N 1 M05 N1 C2 SING N N 2 M05 N1 C16 SING N N 3 M05 C8 C3 SING N N 4 M05 C4 C5 SING N N 5 M05 C4 C9 SING N N 6 M05 C5 N6 SING N N 7 M05 C5 C3 SING N N 8 M05 C5 C17 SING N N 9 M05 C2 C17 SING N N 10 M05 C9 C10 SING Y N 11 M05 C9 C15 DOUB Y N 12 M05 C10 C11 DOUB Y N 13 M05 C11 C12 SING Y N 14 M05 C12 CL1 SING N N 15 M05 C12 C14 DOUB Y N 16 M05 C14 C15 SING Y N 17 M05 C16 N17 SING Y N 18 M05 C16 C24 DOUB Y N 19 M05 N17 C18 DOUB Y N 20 M05 C18 N19 SING Y N 21 M05 N19 C20 DOUB Y N 22 M05 C20 N21 SING Y N 23 M05 C20 C24 SING Y N 24 M05 N21 C22 SING Y N 25 M05 C22 C23 DOUB Y N 26 M05 C23 C24 SING Y N 27 M05 C8 H8C1 SING N N 28 M05 C8 H8C2 SING N N 29 M05 C2 H2C1 SING N N 30 M05 C2 H2C2 SING N N 31 M05 C3 H3C1 SING N N 32 M05 C3 H3C2 SING N N 33 M05 C4 H4C1 SING N N 34 M05 C4 H4C2 SING N N 35 M05 N6 H6N1 SING N N 36 M05 N6 H6N2 SING N N 37 M05 C17 H171 SING N N 38 M05 C17 H172 SING N N 39 M05 C10 H10 SING N N 40 M05 C15 H15 SING N N 41 M05 C11 H11 SING N N 42 M05 C14 H14 SING N N 43 M05 C18 H18 SING N N 44 M05 N21 H21 SING N N 45 M05 C22 H22 SING N N 46 M05 C23 H23 SING N N 47 M05 N6 H4 SING N N 48 # 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 M05 SMILES ACDLabs 10.04 "Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]" M05 SMILES_CANONICAL CACTVS 3.341 "[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4" M05 SMILES CACTVS 3.341 "[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4" M05 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl" M05 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl" M05 InChI InChI 1.03 "InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1" M05 InChIKey InChI 1.03 RZIDZIGAXXNODG-UHFFFAOYSA-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 M05 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium" M05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M05 "Create component" 2008-02-08 EBI M05 "Modify aromatic_flag" 2011-06-04 RCSB M05 "Modify descriptor" 2011-06-04 RCSB #