data_IP7 # _chem_comp.id IP7 _chem_comp.name "N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-12 _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 421.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IP7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 IP7 N1 N1 N 0 1 N N N 66.036 48.611 5.949 -0.360 -4.712 -4.824 N1 IP7 1 IP7 C2 C2 C 0 1 Y N N 65.828 48.107 7.225 -0.433 -3.770 -5.881 C2 IP7 2 IP7 N3 N3 N 0 1 Y N N 65.229 46.925 7.377 -0.770 -4.227 -7.108 N3 IP7 3 IP7 C4 C4 C 0 1 Y N N 65.012 46.385 8.574 -0.831 -3.307 -8.096 C4 IP7 4 IP7 C5 C5 C 0 1 Y N N 65.399 47.046 9.730 -0.573 -1.957 -7.916 C5 IP7 5 IP7 C6 C6 C 0 1 Y N N 66.028 48.285 9.622 -0.230 -1.525 -6.640 C6 IP7 6 IP7 C7 C7 C 0 1 Y N N 66.247 48.845 8.354 -0.151 -2.436 -5.579 C7 IP7 7 IP7 N8 N8 N 0 1 N N N 66.901 50.087 8.203 0.194 -2.007 -4.305 N8 IP7 8 IP7 C9 C9 C 0 1 N N N 67.559 50.732 9.344 0.489 -0.637 -3.973 C9 IP7 9 IP7 C10 C10 C 0 1 Y N N 68.854 50.056 9.763 0.885 -0.474 -2.543 C10 IP7 10 IP7 C11 C11 C 0 1 Y N N 69.779 49.724 8.784 -0.099 -0.221 -1.587 C11 IP7 11 IP7 C12 C12 C 0 1 Y N N 70.990 49.120 9.136 0.254 -0.065 -0.248 C12 IP7 12 IP7 C13 C13 C 0 1 Y N N 71.279 48.826 10.491 1.590 -0.163 0.138 C13 IP7 13 IP7 C14 C14 C 0 1 Y N N 70.351 49.147 11.476 2.575 -0.416 -0.817 C14 IP7 14 IP7 C15 C15 C 0 1 Y N N 69.136 49.763 11.122 2.222 -0.572 -2.158 C15 IP7 15 IP7 O16 O16 O 0 1 N N N 68.238 50.074 12.109 3.196 -0.818 -3.078 O16 IP7 16 IP7 C17 C17 C 0 1 N N N 68.589 51.346 12.668 4.346 -1.531 -2.629 C17 IP7 17 IP7 C18 C18 C 0 1 Y N N 67.732 52.416 12.036 4.926 -2.300 -3.779 C18 IP7 18 IP7 C19 C19 C 0 1 Y N N 66.380 52.519 12.387 4.489 -3.590 -4.012 C19 IP7 19 IP7 C20 C20 C 0 1 Y N N 65.584 53.511 11.802 5.047 -4.274 -5.086 C20 IP7 20 IP7 C21 C21 C 0 1 Y N N 66.209 54.367 10.891 6.007 -3.653 -5.877 C21 IP7 21 IP7 C22 C22 C 0 1 Y N N 67.555 54.212 10.574 6.372 -2.356 -5.554 C22 IP7 22 IP7 N23 N23 N 0 1 Y N N 68.268 53.247 11.142 5.853 -1.659 -4.519 N23 IP7 23 IP7 C24 C24 C 0 1 Y N N 71.947 48.746 8.074 -0.767 0.197 0.745 C24 IP7 24 IP7 C25 C25 C 0 1 Y N N 73.339 48.844 8.279 -0.449 0.943 1.878 C25 IP7 25 IP7 C26 C26 C 0 1 Y N N 74.201 48.447 7.289 -1.416 1.213 2.853 C26 IP7 26 IP7 C27 C27 C 0 1 Y N N 73.690 47.940 6.073 -2.725 0.720 2.678 C27 IP7 27 IP7 C28 C28 C 0 1 Y N N 74.293 47.445 4.841 -3.924 0.798 3.440 C28 IP7 28 IP7 C29 C29 C 0 1 Y N N 73.302 47.069 4.012 -4.901 0.113 2.755 C29 IP7 29 IP7 N30 N30 N 0 1 Y N N 72.092 47.282 4.589 -4.343 -0.379 1.605 N30 IP7 30 IP7 C31 C31 C 0 1 Y N N 72.285 47.809 5.870 -3.015 -0.024 1.532 C31 IP7 31 IP7 C32 C32 C 0 1 Y N N 71.423 48.212 6.900 -2.058 -0.301 0.549 C32 IP7 32 IP7 HN11 1HN1 H 0 0 N N N 66.086 49.609 5.988 0.533 -4.943 -4.447 HN11 IP7 33 IP7 HN12 2HN1 H 0 0 N N N 66.893 48.249 5.583 -1.190 -5.191 -4.550 HN12 IP7 34 IP7 H4 H4 H 0 1 N N N 64.529 45.422 8.646 -1.103 -3.695 -9.072 H4 IP7 35 IP7 H5 H5 H 0 1 N N N 65.216 46.607 10.700 -0.637 -1.260 -8.744 H5 IP7 36 IP7 H6 H6 H 0 1 N N N 66.345 48.812 10.510 -0.022 -0.472 -6.469 H6 IP7 37 IP7 HN8 HN8 H 0 1 N N N 67.618 49.937 7.523 0.240 -2.701 -3.566 HN8 IP7 38 IP7 H91 1H9 H 0 1 N N N 67.791 51.770 9.063 -0.402 -0.039 -4.207 H91 IP7 39 IP7 H92 2H9 H 0 1 N N N 66.868 50.666 10.197 1.285 -0.299 -4.651 H92 IP7 40 IP7 H11 H11 H 0 1 N N N 69.563 49.933 7.747 -1.141 -0.145 -1.893 H11 IP7 41 IP7 H13 H13 H 0 1 N N N 72.214 48.356 10.758 1.882 -0.045 1.179 H13 IP7 42 IP7 H14 H14 H 0 1 N N N 70.562 48.924 12.511 3.614 -0.492 -0.511 H14 IP7 43 IP7 H171 1H17 H 0 0 N N N 69.650 51.557 12.468 4.055 -2.203 -1.815 H171 IP7 44 IP7 H172 2H17 H 0 0 N N N 68.422 51.332 13.755 5.077 -0.819 -2.231 H172 IP7 45 IP7 H19 H19 H 0 1 N N N 65.953 51.836 13.106 3.740 -4.063 -3.387 H19 IP7 46 IP7 H20 H20 H 0 1 N N N 64.536 53.610 12.043 4.734 -5.291 -5.306 H20 IP7 47 IP7 H21 H21 H 0 1 N N N 65.640 55.159 10.427 6.455 -4.167 -6.719 H21 IP7 48 IP7 H22 H22 H 0 1 N N N 68.021 54.879 9.864 7.116 -1.827 -6.140 H22 IP7 49 IP7 H25 H25 H 0 1 N N N 73.724 49.230 9.211 0.559 1.329 2.022 H25 IP7 50 IP7 H26 H26 H 0 1 N N N 75.268 48.522 7.438 -1.155 1.796 3.731 H26 IP7 51 IP7 H28 H28 H 0 1 N N N 75.351 47.390 4.631 -4.058 1.300 4.388 H28 IP7 52 IP7 H29 H29 H 0 1 N N N 73.449 46.655 3.025 -5.941 -0.069 2.983 H29 IP7 53 IP7 HN30 HN30 H 0 0 N N N 71.206 47.093 4.166 -4.834 -0.925 0.911 HN30 IP7 54 IP7 H32 H32 H 0 1 N N N 70.354 48.108 6.783 -2.318 -0.884 -0.330 H32 IP7 55 # 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 IP7 N1 C2 SING N N 1 IP7 N1 HN11 SING N N 2 IP7 N1 HN12 SING N N 3 IP7 C2 N3 DOUB Y N 4 IP7 C2 C7 SING Y N 5 IP7 N3 C4 SING Y N 6 IP7 C4 C5 DOUB Y N 7 IP7 C4 H4 SING N N 8 IP7 C5 C6 SING Y N 9 IP7 C5 H5 SING N N 10 IP7 C6 C7 DOUB Y N 11 IP7 C6 H6 SING N N 12 IP7 C7 N8 SING N N 13 IP7 N8 C9 SING N N 14 IP7 N8 HN8 SING N N 15 IP7 C9 C10 SING N N 16 IP7 C9 H91 SING N N 17 IP7 C9 H92 SING N N 18 IP7 C10 C11 SING Y N 19 IP7 C10 C15 DOUB Y N 20 IP7 C11 C12 DOUB Y N 21 IP7 C11 H11 SING N N 22 IP7 C12 C24 SING Y N 23 IP7 C12 C13 SING Y N 24 IP7 C13 C14 DOUB Y N 25 IP7 C13 H13 SING N N 26 IP7 C14 C15 SING Y N 27 IP7 C14 H14 SING N N 28 IP7 C15 O16 SING N N 29 IP7 O16 C17 SING N N 30 IP7 C17 C18 SING N N 31 IP7 C17 H171 SING N N 32 IP7 C17 H172 SING N N 33 IP7 C18 N23 DOUB Y N 34 IP7 C18 C19 SING Y N 35 IP7 C19 C20 DOUB Y N 36 IP7 C19 H19 SING N N 37 IP7 C20 C21 SING Y N 38 IP7 C20 H20 SING N N 39 IP7 C21 C22 DOUB Y N 40 IP7 C21 H21 SING N N 41 IP7 C22 N23 SING Y N 42 IP7 C22 H22 SING N N 43 IP7 C24 C32 DOUB Y N 44 IP7 C24 C25 SING Y N 45 IP7 C25 C26 DOUB Y N 46 IP7 C25 H25 SING N N 47 IP7 C26 C27 SING Y N 48 IP7 C26 H26 SING N N 49 IP7 C27 C28 SING Y N 50 IP7 C27 C31 DOUB Y N 51 IP7 C28 C29 DOUB Y N 52 IP7 C28 H28 SING N N 53 IP7 C29 N30 SING Y N 54 IP7 C29 H29 SING N N 55 IP7 N30 C31 SING Y N 56 IP7 N30 HN30 SING N N 57 IP7 C31 C32 SING Y N 58 IP7 C32 H32 SING N N 59 # 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 IP7 SMILES ACDLabs 10.04 "n1ccccc1COc4ccc(c2ccc3c(c2)ncc3)cc4CNc5cccnc5N" IP7 SMILES_CANONICAL CACTVS 3.341 "Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4" IP7 SMILES CACTVS 3.341 "Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4" IP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4" IP7 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4" IP7 InChI InChI 1.03 "InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)" IP7 InChIKey InChI 1.03 KMBPJSHPAXOXBT-UHFFFAOYSA-N # 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 IP7 "SYSTEMATIC NAME" ACDLabs 10.04 "N~3~-[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2,3-diamine" IP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl]pyridine-2,3-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IP7 "Create component" 2007-01-12 EBI IP7 "Modify aromatic_flag" 2011-06-04 RCSB IP7 "Modify descriptor" 2011-06-04 RCSB #