data_GMF # _chem_comp.id GMF _chem_comp.name "2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 332.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GMF _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 4B0Q _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 GMF N1 N1 N 0 1 N N N 5.272 3.273 -18.012 3.803 3.736 0.176 N1 GMF 1 GMF O1 O1 O 0 1 N N N 1.598 -2.657 -17.749 -6.096 -0.185 -0.853 O1 GMF 2 GMF N2 N2 N 0 1 N N N 4.373 2.905 -20.186 3.270 1.480 0.092 N2 GMF 3 GMF C3 C3 C 0 1 N N S 5.601 2.534 -20.851 2.383 0.384 0.489 C3 GMF 4 GMF N3 N3 N 0 1 N N N 3.060 3.777 -18.629 2.098 2.960 1.544 N3 GMF 5 GMF C4 C4 C 0 1 N N N 4.319 3.319 -18.888 3.071 2.743 0.596 C4 GMF 6 GMF N4 N4 N 0 1 Y N N 6.626 5.292 -23.993 4.360 -3.320 -0.102 N4 GMF 7 GMF C5 C5 C 0 1 Y N N 5.935 3.495 -21.963 3.085 -0.932 0.279 C5 GMF 8 GMF C6 C6 C 0 1 Y N N 7.169 4.120 -21.972 3.055 -1.917 1.255 C6 GMF 9 GMF C7 C7 C 0 1 Y N N 7.467 5.002 -22.994 3.711 -3.111 1.027 C7 GMF 10 GMF C8 C8 C 0 1 Y N N 5.445 4.660 -23.964 4.410 -2.407 -1.051 C8 GMF 11 GMF C9 C9 C 0 1 Y N N 5.047 3.770 -22.985 3.778 -1.188 -0.895 C9 GMF 12 GMF C10 C10 C 0 1 Y N N 5.697 1.066 -21.165 1.130 0.424 -0.348 C10 GMF 13 GMF C11 C11 C 0 1 Y N N 6.507 0.646 -22.201 1.213 0.697 -1.702 C11 GMF 14 GMF C12 C12 C 0 1 Y N N 6.625 -0.699 -22.489 0.067 0.735 -2.476 C12 GMF 15 GMF C13 C13 C 0 1 Y N N 5.970 -1.642 -21.718 -1.166 0.501 -1.901 C13 GMF 16 GMF C14 C14 C 0 1 Y N N 5.189 -1.256 -20.641 -1.255 0.226 -0.538 C14 GMF 17 GMF C15 C15 C 0 1 Y N N 5.061 0.105 -20.386 -0.097 0.184 0.236 C15 GMF 18 GMF C30 C30 C 0 1 Y N N 2.855 -2.963 -18.252 -4.965 -0.222 -0.100 C30 GMF 19 GMF C16 C16 C 0 1 Y N N 4.589 -2.254 -19.762 -2.577 -0.025 0.086 C16 GMF 20 GMF C17 C17 C 0 1 Y N N 5.305 -3.368 -19.356 -2.666 -0.300 1.450 C17 GMF 21 GMF C18 C18 C 0 1 Y N N 4.817 -4.295 -18.456 -3.897 -0.539 2.027 C18 GMF 22 GMF C1 C1 C 0 1 N N N 1.413 -3.114 -16.411 -7.331 -0.443 -0.182 C1 GMF 23 GMF C19 C19 C 0 1 Y N N 3.580 -4.077 -17.877 -5.044 -0.501 1.257 C19 GMF 24 GMF C20 C20 C 0 1 Y N N 3.348 -2.082 -19.193 -3.733 0.013 -0.689 C20 GMF 25 GMF H1 H1 H 0 1 N N N 4.977 3.614 -17.119 3.662 4.628 0.532 H1 GMF 26 GMF H11C H11C H 0 0 N N N 0.404 -2.844 -16.067 -7.304 -1.440 0.258 H11C GMF 27 GMF H12C H12C H 0 0 N N N 1.532 -4.207 -16.377 -7.479 0.297 0.604 H12C GMF 28 GMF H13C H13C H 0 0 N N N 2.161 -2.643 -15.756 -8.152 -0.383 -0.896 H13C GMF 29 GMF H2 H2 H 0 1 N N N 3.519 2.856 -20.704 3.999 1.314 -0.526 H2 GMF 30 GMF H3 H3 H 0 1 N N N 6.389 2.703 -20.102 2.120 0.492 1.541 H3 GMF 31 GMF H31N H31N H 0 0 N N N 2.366 3.765 -19.349 1.905 3.862 1.843 H31N GMF 32 GMF H32N H32N H 0 0 N N N 2.832 4.124 -17.720 1.606 2.210 1.914 H32N GMF 33 GMF H7 H7 H 0 1 N N N 8.433 5.484 -22.985 3.692 -3.883 1.782 H7 GMF 34 GMF H8 H8 H 0 1 N N N 4.751 4.862 -24.767 4.952 -2.614 -1.963 H8 GMF 35 GMF H6 H6 H 0 1 N N N 7.889 3.922 -21.192 2.525 -1.752 2.182 H6 GMF 36 GMF H9 H9 H 0 1 N N N 4.073 3.304 -23.018 3.822 -0.444 -1.676 H9 GMF 37 GMF H11 H11 H 0 1 N N N 7.050 1.372 -22.788 2.175 0.881 -2.156 H11 GMF 38 GMF H15 H15 H 0 1 N N N 4.448 0.426 -19.557 -0.160 -0.033 1.293 H15 GMF 39 GMF H12 H12 H 0 1 N N N 7.233 -1.017 -23.323 0.138 0.948 -3.532 H12 GMF 40 GMF H13 H13 H 0 1 N N N 6.068 -2.690 -21.958 -2.059 0.532 -2.506 H13 GMF 41 GMF H17 H17 H 0 1 N N N 6.294 -3.519 -19.763 -1.771 -0.331 2.054 H17 GMF 42 GMF H20 H20 H 0 1 N N N 2.745 -1.237 -19.490 -3.670 0.226 -1.746 H20 GMF 43 GMF H18 H18 H 0 1 N N N 5.392 -5.175 -18.209 -3.964 -0.752 3.084 H18 GMF 44 GMF H19 H19 H 0 1 N N N 3.188 -4.766 -17.144 -6.005 -0.688 1.714 H19 GMF 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 GMF N1 C4 DOUB N N 1 GMF O1 C30 SING N N 2 GMF O1 C1 SING N N 3 GMF N2 C3 SING N N 4 GMF N2 C4 SING N N 5 GMF C3 C5 SING N N 6 GMF C3 C10 SING N N 7 GMF N3 C4 SING N N 8 GMF N4 C7 SING Y N 9 GMF N4 C8 DOUB Y N 10 GMF C5 C6 SING Y N 11 GMF C5 C9 DOUB Y N 12 GMF C6 C7 DOUB Y N 13 GMF C8 C9 SING Y N 14 GMF C10 C11 SING Y N 15 GMF C10 C15 DOUB Y N 16 GMF C11 C12 DOUB Y N 17 GMF C12 C13 SING Y N 18 GMF C13 C14 DOUB Y N 19 GMF C14 C15 SING Y N 20 GMF C14 C16 SING N N 21 GMF C16 C17 SING Y N 22 GMF C16 C20 DOUB Y N 23 GMF C17 C18 DOUB Y N 24 GMF C30 C19 DOUB Y N 25 GMF C30 C20 SING Y N 26 GMF C18 C19 SING Y N 27 GMF N1 H1 SING N N 28 GMF C1 H11C SING N N 29 GMF C1 H12C SING N N 30 GMF C1 H13C SING N N 31 GMF N2 H2 SING N N 32 GMF C3 H3 SING N N 33 GMF N3 H31N SING N N 34 GMF N3 H32N SING N N 35 GMF C7 H7 SING N N 36 GMF C8 H8 SING N N 37 GMF C6 H6 SING N N 38 GMF C9 H9 SING N N 39 GMF C11 H11 SING N N 40 GMF C15 H15 SING N N 41 GMF C12 H12 SING N N 42 GMF C13 H13 SING N N 43 GMF C17 H17 SING N N 44 GMF C20 H20 SING N N 45 GMF C18 H18 SING N N 46 GMF C19 H19 SING N N 47 # 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 GMF SMILES ACDLabs 12.01 "O(c1cccc(c1)c2cccc(c2)C(NC(=[N@H])N)c3ccncc3)C" GMF InChI InChI 1.03 "InChI=1S/C20H20N4O/c1-25-18-7-3-5-16(13-18)15-4-2-6-17(12-15)19(24-20(21)22)14-8-10-23-11-9-14/h2-13,19H,1H3,(H4,21,22,24)/t19-/m1/s1" GMF InChIKey InChI 1.03 LSPQISZRKHVJOD-LJQANCHMSA-N GMF SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)c2cccc(c2)[C@H](NC(N)=N)c3ccncc3" GMF SMILES CACTVS 3.385 "COc1cccc(c1)c2cccc(c2)[CH](NC(N)=N)c3ccncc3" GMF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\N)/N[C@H](c1ccncc1)c2cccc(c2)c3cccc(c3)OC" GMF SMILES "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)c2cccc(c2)C(c3ccncc3)NC(=N)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 GMF "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(S)-(3'-methoxybiphenyl-3-yl)(pyridin-4-yl)methyl]guanidine" GMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[(S)-[3-(3-methoxyphenyl)phenyl]-pyridin-4-yl-methyl]guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GMF "Create component" 2012-07-04 EBI GMF "Initial release" 2013-07-24 RCSB GMF "Modify descriptor" 2014-09-05 RCSB #