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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h21H2 
7IP InChIKey         InChI                1.02b AEVBKBAFFJKFJZ-QVUQFMIFCB                                                                                                           
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                                                                                                 
# 
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 
# 
