data_5MA # _chem_comp.id 5MA _chem_comp.name "1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H14 Cl3 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-22 _chem_comp.pdbx_modified_date 2011-10-21 _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 474.730 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5MA _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 3T19 _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 5MA C C C 0 1 Y N N 11.408 12.366 15.553 -0.804 -1.906 -1.333 C 5MA 1 5MA N N N 0 1 Y N N 7.263 12.613 15.403 2.332 -0.474 0.932 N 5MA 2 5MA O O O 0 1 N N N 11.264 12.116 17.848 -1.732 0.268 -1.119 O 5MA 3 5MA C1 C1 C 0 1 Y N N 10.853 12.612 14.285 0.209 -2.816 -1.060 C1 5MA 4 5MA CL1 CL1 CL 0 0 N N N 13.082 12.206 15.720 -2.174 -2.401 -2.278 CL1 5MA 5 5MA C2 C2 C 0 1 Y N N 9.461 12.666 14.114 1.302 -2.441 -0.312 C2 5MA 6 5MA CL2 CL2 CL 0 0 N N N 10.773 16.522 20.185 -3.868 -1.409 3.177 CL2 5MA 7 5MA C3 C3 C 0 1 Y N N 8.638 12.563 15.206 1.397 -1.142 0.177 C3 5MA 8 5MA CL3 CL3 CL 0 0 N N N 10.037 10.494 19.958 -3.793 2.246 -1.881 CL3 5MA 9 5MA C4 C4 C 0 1 Y N N 9.153 12.354 16.466 0.378 -0.213 -0.093 C4 5MA 10 5MA C5 C5 C 0 1 Y N N 10.605 12.276 16.645 -0.734 -0.614 -0.853 C5 5MA 11 5MA C6 C6 C 0 1 Y N N 10.957 14.190 19.009 -2.786 -0.468 0.882 C6 5MA 12 5MA C7 C7 C 0 1 Y N N 10.806 12.847 18.961 -2.769 0.342 -0.243 C7 5MA 13 5MA C8 C8 C 0 1 Y N N 10.234 12.184 20.043 -3.812 1.230 -0.474 C8 5MA 14 5MA C9 C9 C 0 1 Y N N 9.801 12.841 21.208 -4.865 1.303 0.419 C9 5MA 15 5MA C10 C10 C 0 1 Y N N 9.973 14.230 21.268 -4.880 0.495 1.540 C10 5MA 16 5MA C11 C11 C 0 1 Y N N 10.560 14.846 20.164 -3.842 -0.390 1.772 C11 5MA 17 5MA N12 N12 N 0 1 Y N N 6.938 12.449 16.712 1.851 0.833 1.095 N12 5MA 18 5MA N13 N13 N 0 1 Y N N 8.123 12.296 17.360 0.721 0.952 0.492 N13 5MA 19 5MA C14 C14 C 0 1 N N N 6.197 12.662 14.441 3.584 -1.020 1.462 C14 5MA 20 5MA C15 C15 C 0 1 Y N N 6.205 11.154 14.080 4.713 -0.694 0.519 C15 5MA 21 5MA N16 N16 N 0 1 Y N N 6.577 10.761 12.840 5.184 -1.487 -0.451 N16 5MA 22 5MA N17 N17 N 0 1 Y N N 6.523 9.405 12.848 6.234 -0.850 -1.122 N17 5MA 23 5MA C18 C18 C 0 1 Y N N 6.170 8.879 14.034 6.431 0.340 -0.584 C18 5MA 24 5MA C19 C19 C 0 1 Y N N 5.943 9.985 14.896 5.443 0.480 0.498 C19 5MA 25 5MA N20 N20 N 0 1 Y N N 6.076 7.541 14.351 7.283 1.349 -0.822 N20 5MA 26 5MA C21 C21 C 0 1 Y N N 5.717 7.307 15.680 7.250 2.446 -0.109 C21 5MA 27 5MA C22 C22 C 0 1 Y N N 5.421 8.297 16.663 6.343 2.639 0.932 C22 5MA 28 5MA C23 C23 C 0 1 Y N N 5.557 9.655 16.243 5.428 1.678 1.244 C23 5MA 29 5MA C24 C24 C 0 1 N N N 9.170 12.109 22.364 -5.997 2.266 0.169 C24 5MA 30 5MA N26 N26 N 0 1 N N N 10.095 11.168 22.982 -6.921 1.691 -0.817 N26 5MA 31 5MA H1 H1 H 0 1 N N N 11.503 12.761 13.436 0.139 -3.826 -1.438 H1 5MA 32 5MA H2 H2 H 0 1 N N N 9.040 12.788 13.127 2.085 -3.155 -0.104 H2 5MA 33 5MA H6 H6 H 0 1 N N N 11.374 14.734 18.174 -1.978 -1.162 1.061 H6 5MA 34 5MA H10 H10 H 0 1 N N N 9.664 14.799 22.132 -5.703 0.554 2.236 H10 5MA 35 5MA H14 H14 H 0 1 N N N 5.241 13.017 14.852 3.787 -0.581 2.439 H14 5MA 36 5MA H14A H14A H 0 0 N N N 6.397 13.326 13.587 3.495 -2.102 1.562 H14A 5MA 37 5MA H21 H21 H 0 1 N N N 5.658 6.275 15.994 7.955 3.233 -0.335 H21 5MA 38 5MA H22 H22 H 0 1 N N N 5.113 8.035 17.664 6.358 3.563 1.490 H22 5MA 39 5MA H23 H23 H 0 1 N N N 5.367 10.450 16.949 4.722 1.823 2.048 H23 5MA 40 5MA H24 H24 H 0 1 N N N 8.860 12.846 23.120 -6.529 2.450 1.102 H24 5MA 41 5MA H24A H24A H 0 0 N N N 8.297 11.552 21.994 -5.597 3.206 -0.212 H24A 5MA 42 5MA HN26 HN26 H 0 0 N N N 9.641 10.704 23.742 -7.255 0.789 -0.516 HN26 5MA 43 5MA HN2A HN2A H 0 0 N N N 10.385 10.492 22.304 -7.689 2.319 -1.001 HN2A 5MA 44 5MA HN16 HN16 H 0 0 N N N 6.838 11.349 12.075 4.848 -2.373 -0.658 HN16 5MA 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 5MA C1 C DOUB Y N 1 5MA C CL1 SING N N 2 5MA C C5 SING Y N 3 5MA C14 N SING N N 4 5MA C3 N SING Y N 5 5MA N N12 SING Y N 6 5MA C5 O SING N N 7 5MA O C7 SING N N 8 5MA C2 C1 SING Y N 9 5MA C1 H1 SING N N 10 5MA C2 C3 DOUB Y N 11 5MA C2 H2 SING N N 12 5MA C11 CL2 SING N N 13 5MA C3 C4 SING Y N 14 5MA CL3 C8 SING N N 15 5MA C4 C5 DOUB Y N 16 5MA C4 N13 SING Y N 17 5MA C7 C6 DOUB Y N 18 5MA C6 C11 SING Y N 19 5MA C6 H6 SING N N 20 5MA C7 C8 SING Y N 21 5MA C8 C9 DOUB Y N 22 5MA C9 C10 SING Y N 23 5MA C9 C24 SING N N 24 5MA C11 C10 DOUB Y N 25 5MA C10 H10 SING N N 26 5MA N12 N13 DOUB Y N 27 5MA C15 C14 SING N N 28 5MA C14 H14 SING N N 29 5MA C14 H14A SING N N 30 5MA N16 C15 SING Y N 31 5MA C15 C19 DOUB Y N 32 5MA N16 N17 SING Y N 33 5MA N17 C18 DOUB Y N 34 5MA C18 N20 SING Y N 35 5MA C18 C19 SING Y N 36 5MA C19 C23 SING Y N 37 5MA N20 C21 DOUB Y N 38 5MA C21 C22 SING Y N 39 5MA C21 H21 SING N N 40 5MA C23 C22 DOUB Y N 41 5MA C22 H22 SING N N 42 5MA C23 H23 SING N N 43 5MA C24 N26 SING N N 44 5MA C24 H24 SING N N 45 5MA C24 H24A SING N N 46 5MA N26 HN26 SING N N 47 5MA N26 HN2A SING N N 48 5MA N16 HN16 SING N N 49 # 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 5MA SMILES ACDLabs 12.01 "Clc5cc(Oc4c(Cl)ccc1c4nnn1Cc2c3cccnc3nn2)c(Cl)c(c5)CN" 5MA InChI InChI 1.03 "InChI=1S/C20H14Cl3N7O/c21-11-6-10(8-24)17(23)16(7-11)31-19-13(22)3-4-15-18(19)27-29-30(15)9-14-12-2-1-5-25-20(12)28-26-14/h1-7H,8-9,24H2,(H,25,26,28)" 5MA InChIKey InChI 1.03 CUYHWBGVPXGMKQ-UHFFFAOYSA-N 5MA SMILES_CANONICAL CACTVS 3.370 "NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl" 5MA SMILES CACTVS 3.370 "NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl" 5MA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc2c([nH]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)CN)Cl)Cl" 5MA SMILES "OpenEye OEToolkits" 1.7.2 "c1cc2c([nH]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)CN)Cl)Cl" # 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 5MA "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine" 5MA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[2,5-bis(chloranyl)-3-[5-chloranyl-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzotriazol-4-yl]oxy-phenyl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5MA "Create component" 2011-07-22 RCSB #