data_7IP # _chem_comp.id 7IP _chem_comp.name "6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 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 304.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7IP _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 7IP C1 C1 C 0 1 N N N 71.069 45.902 1.096 5.996 -5.406 1.610 C1 7IP 1 7IP O2 O2 O 0 1 N N N 71.094 46.891 2.128 6.458 -4.936 0.344 O2 7IP 2 7IP C3 C3 C 0 1 Y N N 71.885 46.651 3.226 5.795 -3.882 -0.204 C3 7IP 3 7IP C4 C4 C 0 1 Y N N 72.720 45.553 3.382 6.195 -3.373 -1.440 C4 7IP 4 7IP C5 C5 C 0 1 Y N N 73.454 45.394 4.537 5.517 -2.291 -2.001 C5 7IP 5 7IP C6 C6 C 0 1 Y N N 73.365 46.323 5.550 4.439 -1.717 -1.326 C6 7IP 6 7IP C7 C7 C 0 1 Y N N 72.529 47.428 5.429 4.039 -2.226 -0.091 C7 7IP 7 7IP C8 C8 C 0 1 Y N N 71.794 47.581 4.255 4.717 -3.308 0.470 C8 7IP 8 7IP C9 C9 C 0 1 Y N N 72.428 48.419 6.539 2.921 -1.631 0.608 C9 7IP 9 7IP C10 C10 C 0 1 Y N N 73.433 48.507 7.499 1.885 -1.036 -0.112 C10 7IP 10 7IP C11 C11 C 0 1 Y N N 73.338 49.412 8.537 0.807 -0.463 0.561 C11 7IP 11 7IP C12 C12 C 0 1 Y N N 72.242 50.240 8.634 0.764 -0.484 1.955 C12 7IP 12 7IP C13 C13 C 0 1 Y N N 71.218 50.166 7.701 1.800 -1.079 2.676 C13 7IP 13 7IP C14 C14 C 0 1 N N N 70.030 51.086 7.808 1.753 -1.100 4.166 C14 7IP 14 7IP C15 C15 C 0 1 N N N 69.115 50.732 8.962 1.054 -2.342 4.755 C15 7IP 15 7IP C16 C16 C 0 1 Y N N 68.292 49.510 8.657 1.732 -3.638 4.383 C16 7IP 16 7IP C17 C17 C 0 1 Y N N 68.393 48.349 9.415 2.721 -4.128 5.207 C17 7IP 17 7IP C18 C18 C 0 1 Y N N 67.627 47.248 9.088 3.325 -5.324 4.836 C18 7IP 18 7IP C19 C19 C 0 1 Y N N 66.771 47.306 8.007 2.921 -5.970 3.673 C19 7IP 19 7IP C20 C20 C 0 1 Y N N 66.688 48.469 7.247 1.915 -5.383 2.922 C20 7IP 20 7IP N21 N21 N 0 1 N N N 65.893 48.546 6.179 1.513 -6.054 1.740 N21 7IP 21 7IP N22 N22 N 0 1 Y N N 67.443 49.548 7.590 1.304 -4.222 3.250 N22 7IP 22 7IP C23 C23 C 0 1 Y N N 71.316 49.251 6.659 2.878 -1.652 2.002 C23 7IP 23 7IP H11A 1H1 H 0 0 N N N 71.063 46.397 0.113 5.068 -5.967 1.475 H11A 7IP 24 7IP H12A 2H1 H 0 0 N N N 71.961 45.263 1.179 5.827 -4.556 2.276 H12A 7IP 25 7IP H13 3H1 H 0 1 N N N 70.164 45.285 1.202 6.755 -6.061 2.044 H13 7IP 26 7IP H4 H4 H 0 1 N N N 72.795 44.819 2.593 7.034 -3.815 -1.970 H4 7IP 27 7IP H5 H5 H 0 1 N N N 74.102 44.537 4.649 5.829 -1.895 -2.963 H5 7IP 28 7IP H6 H6 H 0 1 N N N 73.951 46.192 6.448 3.921 -0.874 -1.777 H6 7IP 29 7IP H8 H8 H 0 1 N N N 71.143 48.436 4.143 4.412 -3.711 1.434 H8 7IP 30 7IP H10 H10 H 0 1 N N N 74.296 47.861 7.431 1.904 -1.012 -1.200 H10 7IP 31 7IP H11 H11 H 0 1 N N N 74.125 49.471 9.274 -0.000 -0.001 -0.000 H11 7IP 32 7IP H12 H12 H 0 1 N N N 72.179 50.953 9.443 -0.081 -0.036 2.472 H12 7IP 33 7IP H141 1H14 H 0 0 N N N 70.398 52.111 7.959 2.783 -1.066 4.560 H141 7IP 34 7IP H142 2H14 H 0 0 N N N 69.448 50.988 6.880 1.272 -0.186 4.555 H142 7IP 35 7IP H151 1H15 H 0 0 N N N 69.729 50.533 9.853 0.016 -2.383 4.399 H151 7IP 36 7IP H152 2H15 H 0 0 N N N 68.431 51.576 9.134 0.989 -2.256 5.847 H152 7IP 37 7IP H17 H17 H 0 1 N N N 69.068 48.309 10.257 3.028 -3.615 6.112 H17 7IP 38 7IP H18 H18 H 0 1 N N N 67.697 46.345 9.676 4.110 -5.752 5.452 H18 7IP 39 7IP H19 H19 H 0 1 N N N 66.166 46.449 7.751 3.387 -6.904 3.376 H19 7IP 40 7IP H211 1H21 H 0 0 N N N 64.938 48.565 6.475 1.811 -5.696 0.859 H211 7IP 41 7IP H212 2H21 H 0 0 N N N 66.101 49.380 5.669 0.867 -6.809 1.812 H212 7IP 42 7IP H23 H23 H 0 1 N N N 70.520 49.184 5.933 3.683 -2.114 2.570 H23 7IP 43 # 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 7IP C1 O2 SING N N 1 7IP C1 H11A SING N N 2 7IP C1 H12A SING N N 3 7IP C1 H13 SING N N 4 7IP O2 C3 SING N N 5 7IP C3 C4 DOUB Y N 6 7IP C3 C8 SING Y N 7 7IP C4 C5 SING Y N 8 7IP C4 H4 SING N N 9 7IP C5 C6 DOUB Y N 10 7IP C5 H5 SING N N 11 7IP C6 C7 SING Y N 12 7IP C6 H6 SING N N 13 7IP C7 C8 DOUB Y N 14 7IP C7 C9 SING Y N 15 7IP C8 H8 SING N N 16 7IP C9 C23 DOUB Y N 17 7IP C9 C10 SING Y N 18 7IP C10 C11 DOUB Y N 19 7IP C10 H10 SING N N 20 7IP C11 C12 SING Y N 21 7IP C11 H11 SING N N 22 7IP C12 C13 DOUB Y N 23 7IP C12 H12 SING N N 24 7IP C13 C23 SING Y N 25 7IP C13 C14 SING N N 26 7IP C14 C15 SING N N 27 7IP C14 H141 SING N N 28 7IP C14 H142 SING N N 29 7IP C15 C16 SING N N 30 7IP C15 H151 SING N N 31 7IP C15 H152 SING N N 32 7IP C16 N22 SING Y N 33 7IP C16 C17 DOUB Y N 34 7IP C17 C18 SING Y N 35 7IP C17 H17 SING N N 36 7IP C18 C19 DOUB Y N 37 7IP C18 H18 SING N N 38 7IP C19 C20 SING Y N 39 7IP C19 H19 SING N N 40 7IP C20 N21 SING N N 41 7IP C20 N22 DOUB Y N 42 7IP N21 H211 SING N N 43 7IP N21 H212 SING N N 44 7IP C23 H23 SING N N 45 # 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 7IP SMILES ACDLabs 10.04 "O(c1cccc(c1)c2cccc(c2)CCc3nc(N)ccc3)C" 7IP SMILES_CANONICAL CACTVS 3.341 "COc1cccc(c1)c2cccc(CCc3cccc(N)n3)c2" 7IP SMILES CACTVS 3.341 "COc1cccc(c1)c2cccc(CCc3cccc(N)n3)c2" 7IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)c2cccc(c2)CCc3cccc(n3)N" 7IP SMILES "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)c2cccc(c2)CCc3cccc(n3)N" 7IP InChI InChI 1.03 "InChI=1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)" 7IP InChIKey InChI 1.03 AEVBKBAFFJKFJZ-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 7IP "SYSTEMATIC NAME" ACDLabs 10.04 "6-[2-(3'-methoxybiphenyl-3-yl)ethyl]pyridin-2-amine" 7IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]pyridin-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 7IP "Create component" 2007-01-12 RCSB 7IP "Modify aromatic_flag" 2011-06-04 RCSB 7IP "Modify descriptor" 2011-06-04 RCSB #