data_9IP # _chem_comp.id 9IP _chem_comp.name "N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N4 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 306.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9IP _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 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 9IP C1 C1 C 0 1 N N N 70.369 45.231 1.627 8.627 -3.509 -0.462 C1 9IP 1 9IP O2 O2 O 0 1 N N N 70.294 46.277 2.612 7.603 -2.895 0.323 O2 9IP 2 9IP C3 C3 C 0 1 Y N N 71.075 46.153 3.730 6.358 -2.842 -0.212 C3 9IP 3 9IP C4 C4 C 0 1 Y N N 72.131 45.257 3.851 6.097 -3.367 -1.467 C4 9IP 4 9IP N5 N5 N 0 1 Y N N 72.877 45.134 4.951 4.880 -3.350 -2.056 N5 9IP 5 9IP C6 C6 C 0 1 Y N N 72.549 45.904 5.995 3.879 -2.778 -1.350 C6 9IP 6 9IP C7 C7 C 0 1 Y N N 71.511 46.835 5.988 4.039 -2.226 -0.091 C7 9IP 7 9IP C8 C8 C 0 1 Y N N 70.753 46.938 4.829 5.304 -2.261 0.483 C8 9IP 8 9IP C9 C9 C 0 1 Y N N 71.190 47.631 7.207 2.921 -1.631 0.608 C9 9IP 9 9IP C10 C10 C 0 1 Y N N 72.203 48.001 8.083 1.885 -1.036 -0.112 C10 9IP 10 9IP C11 C11 C 0 1 Y N N 71.914 48.686 9.241 0.807 -0.463 0.561 C11 9IP 11 9IP C12 C12 C 0 1 Y N N 70.608 49.000 9.559 0.764 -0.484 1.955 C12 9IP 12 9IP C13 C13 C 0 1 Y N N 69.567 48.626 8.722 1.800 -1.079 2.676 C13 9IP 13 9IP C14 C14 C 0 1 N N N 68.147 48.973 9.097 1.753 -1.100 4.166 C14 9IP 14 9IP N15 N15 N 0 1 N N N 67.125 48.404 8.225 2.380 0.058 4.751 N15 9IP 15 9IP C16 C16 C 0 1 Y N N 66.697 47.045 8.249 2.515 0.256 6.117 C16 9IP 16 9IP C17 C17 C 0 1 Y N N 67.271 46.118 9.113 2.032 -0.695 7.025 C17 9IP 17 9IP C18 C18 C 0 1 Y N N 66.852 44.804 9.095 2.171 -0.497 8.394 C18 9IP 18 9IP C19 C19 C 0 1 Y N N 65.842 44.418 8.235 2.796 0.664 8.821 C19 9IP 19 9IP N20 N20 N 0 1 Y N N 65.272 45.296 7.394 3.280 1.613 7.989 N20 9IP 20 9IP C21 C21 C 0 1 Y N N 65.673 46.604 7.365 3.127 1.385 6.665 C21 9IP 21 9IP N22 N22 N 0 1 N N N 65.054 47.427 6.513 3.625 2.363 5.767 N22 9IP 22 9IP C23 C23 C 0 1 Y N N 69.868 47.933 7.547 2.878 -1.652 2.002 C23 9IP 23 9IP H11A 1H1 H 0 0 N N N 70.388 45.675 0.621 9.051 -4.354 0.087 H11A 9IP 24 9IP H12A 2H1 H 0 0 N N N 71.285 44.643 1.786 9.407 -2.776 -0.684 H12A 9IP 25 9IP H13 3H1 H 0 1 N N N 69.491 44.575 1.721 8.191 -3.869 -1.398 H13 9IP 26 9IP H4 H4 H 0 1 N N N 72.361 44.624 3.007 6.881 -3.834 -2.054 H4 9IP 27 9IP H6 H6 H 0 1 N N N 73.126 45.797 6.902 2.916 -2.783 -1.852 H6 9IP 28 9IP H8 H8 H 0 1 N N N 69.920 47.623 4.783 5.477 -1.840 1.471 H8 9IP 29 9IP H10 H10 H 0 1 N N N 73.228 47.748 7.853 1.904 -1.012 -1.200 H10 9IP 30 9IP H11 H11 H 0 1 N N N 72.714 48.980 9.905 -0.000 -0.001 -0.000 H11 9IP 31 9IP H12 H12 H 0 1 N N N 70.395 49.542 10.468 -0.081 -0.036 2.472 H12 9IP 32 9IP H141 1H14 H 0 0 N N N 68.049 50.068 9.057 0.717 -1.134 4.530 H141 9IP 33 9IP H142 2H14 H 0 0 N N N 67.976 48.547 10.097 2.260 -1.987 4.572 H142 9IP 34 9IP HN15 HN15 H 0 0 N N N 67.478 48.541 7.300 2.745 0.772 4.128 HN15 9IP 35 9IP H17 H17 H 0 1 N N N 68.046 46.428 9.799 1.545 -1.596 6.661 H17 9IP 36 9IP H18 H18 H 0 1 N N N 67.312 44.080 9.751 1.801 -1.226 9.105 H18 9IP 37 9IP H19 H19 H 0 1 N N N 65.505 43.392 8.239 2.929 0.866 9.879 H19 9IP 38 9IP H221 1H22 H 0 0 N N N 64.899 48.311 6.955 4.588 2.613 5.814 H221 9IP 39 9IP H222 2H22 H 0 0 N N N 65.623 47.556 5.701 2.982 2.844 5.177 H222 9IP 40 9IP H23 H23 H 0 1 N N N 69.067 47.626 6.891 3.683 -2.114 2.570 H23 9IP 41 # 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 9IP C1 O2 SING N N 1 9IP C1 H11A SING N N 2 9IP C1 H12A SING N N 3 9IP C1 H13 SING N N 4 9IP O2 C3 SING N N 5 9IP C3 C4 DOUB Y N 6 9IP C3 C8 SING Y N 7 9IP C4 N5 SING Y N 8 9IP C4 H4 SING N N 9 9IP N5 C6 DOUB Y N 10 9IP C6 C7 SING Y N 11 9IP C6 H6 SING N N 12 9IP C7 C8 DOUB Y N 13 9IP C7 C9 SING Y N 14 9IP C8 H8 SING N N 15 9IP C9 C23 DOUB Y N 16 9IP C9 C10 SING Y N 17 9IP C10 C11 DOUB Y N 18 9IP C10 H10 SING N N 19 9IP C11 C12 SING Y N 20 9IP C11 H11 SING N N 21 9IP C12 C13 DOUB Y N 22 9IP C12 H12 SING N N 23 9IP C13 C23 SING Y N 24 9IP C13 C14 SING N N 25 9IP C14 N15 SING N N 26 9IP C14 H141 SING N N 27 9IP C14 H142 SING N N 28 9IP N15 C16 SING N N 29 9IP N15 HN15 SING N N 30 9IP C16 C21 SING Y N 31 9IP C16 C17 DOUB Y N 32 9IP C17 C18 SING Y N 33 9IP C17 H17 SING N N 34 9IP C18 C19 DOUB Y N 35 9IP C18 H18 SING N N 36 9IP C19 N20 SING Y N 37 9IP C19 H19 SING N N 38 9IP N20 C21 DOUB Y N 39 9IP C21 N22 SING N N 40 9IP N22 H221 SING N N 41 9IP N22 H222 SING N N 42 9IP C23 H23 SING N N 43 # 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 9IP SMILES ACDLabs 10.04 "O(c1cc(cnc1)c2cccc(c2)CNc3cccnc3N)C" 9IP SMILES_CANONICAL CACTVS 3.341 "COc1cncc(c1)c2cccc(CNc3cccnc3N)c2" 9IP SMILES CACTVS 3.341 "COc1cncc(c1)c2cccc(CNc3cccnc3N)c2" 9IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cnc1)c2cccc(c2)CNc3cccnc3N" 9IP SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cnc1)c2cccc(c2)CNc3cccnc3N" 9IP InChI InChI 1.03 "InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)" 9IP InChIKey InChI 1.03 PGAWZMRRCVSRIM-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 9IP "SYSTEMATIC NAME" ACDLabs 10.04 "N~3~-[3-(5-methoxypyridin-3-yl)benzyl]pyridine-2,3-diamine" 9IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[[3-(5-methoxypyridin-3-yl)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 9IP "Create component" 2007-01-12 RCSB 9IP "Modify aromatic_flag" 2011-06-04 RCSB 9IP "Modify descriptor" 2011-06-04 RCSB #