data_625 # _chem_comp.id 625 _chem_comp.name "4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 442.940 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 625 _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 3L3A _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 625 C1 C1 C 0 1 N N N 9.834 -1.663 13.387 9.938 -0.165 0.093 C1 625 1 625 N1 N1 N 0 1 N N N 10.477 -1.502 12.429 10.955 0.329 -0.020 N1 625 2 625 O1 O1 O 0 1 N N N 9.310 -5.412 15.115 5.127 0.487 -0.239 O1 625 3 625 CL1 CL1 CL 0 0 N N N 15.149 -12.330 15.485 -4.502 -1.356 1.961 CL1 625 4 625 C2 C2 C 0 1 Y N N 17.938 -11.577 18.963 -5.289 -0.788 -2.444 C2 625 5 625 N2 N2 N 0 1 Y N N 15.471 -6.910 15.419 -2.708 1.674 0.063 N2 625 6 625 C3 C3 C 0 1 Y N N 18.337 -12.351 17.872 -6.328 -0.719 -1.534 C3 625 7 625 N3 N3 N 0 1 Y N N 13.925 -9.647 17.198 -1.256 -0.753 -0.517 N3 625 8 625 C4 C4 C 0 1 Y N N 15.593 -6.093 18.076 -1.087 3.881 0.057 C4 625 9 625 N4 N4 N 0 1 N N N 16.272 -4.831 14.703 -4.258 2.724 1.480 N4 625 10 625 C5 C5 C 0 1 Y N N 16.662 -11.017 19.004 -4.002 -1.032 -2.010 C5 625 11 625 C6 C6 C 0 1 Y N N 12.263 -7.083 16.445 1.492 0.486 -0.347 C6 625 12 625 C7 C7 C 0 1 Y N N 10.388 -8.533 16.853 2.276 -1.702 0.312 C7 625 13 625 C8 C8 C 0 1 Y N N 11.421 -6.148 15.838 2.797 0.922 -0.435 C8 625 14 625 C9 C9 C 0 1 Y N N 9.541 -7.596 16.245 3.578 -1.258 0.222 C9 625 15 625 C10 C10 C 0 1 Y N N 17.461 -12.567 16.810 -6.087 -0.893 -0.183 C10 625 16 625 C11 C11 C 0 1 Y N N 12.371 -10.019 18.744 -0.614 -2.363 0.862 C11 625 17 625 C12 C12 C 0 1 Y N N 13.486 -10.839 19.030 -1.996 -2.468 0.674 C12 625 18 625 C13 C13 C 0 1 Y N N 15.154 -7.371 17.761 -0.746 2.742 -0.660 C13 625 19 625 C14 C14 C 0 1 Y N N 15.972 -5.225 17.056 -2.267 3.878 0.778 C14 625 20 625 C15 C15 C 0 1 Y N N 11.765 -8.286 16.962 1.222 -0.832 0.027 C15 625 21 625 C16 C16 C 0 1 Y N N 15.765 -11.222 17.943 -3.750 -1.209 -0.649 C16 625 22 625 C17 C17 C 0 1 Y N N 10.048 -6.398 15.730 3.842 0.053 -0.151 C17 625 23 625 C18 C18 C 0 1 Y N N 16.177 -12.007 16.843 -4.804 -1.138 0.266 C18 625 24 625 C19 C19 C 0 1 Y N N 12.644 -9.272 17.609 -0.175 -1.304 0.122 C19 625 25 625 C20 C20 C 0 1 Y N N 14.441 -10.603 18.060 -2.375 -1.471 -0.176 C20 625 26 625 C21 C21 C 0 1 Y N N 15.112 -7.741 16.422 -1.588 1.648 -0.633 C21 625 27 625 C22 C22 C 0 1 Y N N 15.893 -5.669 15.738 -3.068 2.741 0.760 C22 625 28 625 C23 C23 C 0 1 N N N 9.021 -1.822 14.608 8.621 -0.806 0.241 C23 625 29 625 C24 C24 C 0 1 N N N 14.641 -9.114 16.047 -1.222 0.409 -1.409 C24 625 30 625 C25 C25 C 0 1 N N N 8.441 -3.225 14.766 7.522 0.207 -0.086 C25 625 31 625 C26 C26 C 0 1 N N N 9.286 -4.100 15.689 6.153 -0.459 0.067 C26 625 32 625 H2 H2 H 0 1 N N N 18.623 -11.411 19.781 -5.486 -0.656 -3.498 H2 625 33 625 H3 H3 H 0 1 N N N 19.327 -12.783 17.851 -7.334 -0.527 -1.880 H3 625 34 625 H4 H4 H 0 1 N N N 15.640 -5.774 19.107 -0.445 4.749 0.052 H4 625 35 625 HN4 HN4 H 0 1 N N N 16.166 -5.309 13.831 -4.819 1.933 1.470 HN4 625 36 625 HN4A HN4A H 0 0 N N N 15.695 -4.014 14.708 -4.525 3.503 1.992 HN4A 625 37 625 H5 H5 H 0 1 N N N 16.362 -10.423 19.855 -3.192 -1.086 -2.722 H5 625 38 625 H6 H6 H 0 1 N N N 13.320 -6.874 16.517 0.679 1.164 -0.564 H6 625 39 625 H7 H7 H 0 1 N N N 9.977 -9.453 17.241 2.072 -2.722 0.602 H7 625 40 625 H8 H8 H 0 1 N N N 11.832 -5.227 15.450 3.006 1.941 -0.724 H8 625 41 625 H9 H9 H 0 1 N N N 8.483 -7.802 16.173 4.394 -1.931 0.442 H9 625 42 625 H10 H10 H 0 1 N N N 17.771 -13.164 15.965 -6.903 -0.837 0.522 H10 625 43 625 H11 H11 H 0 1 N N N 11.456 -9.981 19.316 -0.004 -3.005 1.481 H11 625 44 625 H12 H12 H 0 1 N N N 13.575 -11.527 19.858 -2.647 -3.205 1.122 H12 625 45 625 H13 H13 H 0 1 N N N 14.853 -8.060 18.536 0.169 2.712 -1.234 H13 625 46 625 H14 H14 H 0 1 N N N 16.320 -4.228 17.282 -2.563 4.747 1.347 H14 625 47 625 H23 H23 H 0 1 N N N 9.662 -1.614 15.478 8.550 -1.652 -0.443 H23 625 48 625 H23A H23A H 0 0 N N N 8.186 -1.107 14.561 8.500 -1.156 1.266 H23A 625 49 625 H24 H24 H 0 1 N N N 15.498 -9.757 15.799 -0.220 0.521 -1.822 H24 625 50 625 H24A H24A H 0 0 N N N 13.975 -9.064 15.173 -1.936 0.265 -2.220 H24A 625 51 625 H25 H25 H 0 1 N N N 7.431 -3.140 15.193 7.593 1.053 0.597 H25 625 52 625 H25A H25A H 0 0 N N N 8.399 -3.700 13.775 7.644 0.557 -1.112 H25A 625 53 625 H26 H26 H 0 1 N N N 8.844 -4.132 16.696 6.032 -0.808 1.092 H26 625 54 625 H26A H26A H 0 0 N N N 10.307 -3.698 15.767 6.082 -1.305 -0.617 H26A 625 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 625 C1 N1 TRIP N N 1 625 C1 C23 SING N N 2 625 O1 C17 SING N N 3 625 O1 C26 SING N N 4 625 CL1 C18 SING N N 5 625 C2 C3 DOUB Y N 6 625 C2 C5 SING Y N 7 625 N2 C21 DOUB Y N 8 625 N2 C22 SING Y N 9 625 C3 C10 SING Y N 10 625 N3 C19 SING Y N 11 625 N3 C20 SING Y N 12 625 N3 C24 SING N N 13 625 C4 C13 DOUB Y N 14 625 C4 C14 SING Y N 15 625 N4 C22 SING N N 16 625 C5 C16 DOUB Y N 17 625 C6 C8 DOUB Y N 18 625 C6 C15 SING Y N 19 625 C7 C9 SING Y N 20 625 C7 C15 DOUB Y N 21 625 C8 C17 SING Y N 22 625 C9 C17 DOUB Y N 23 625 C10 C18 DOUB Y N 24 625 C11 C12 SING Y N 25 625 C11 C19 DOUB Y N 26 625 C12 C20 DOUB Y N 27 625 C13 C21 SING Y N 28 625 C14 C22 DOUB Y N 29 625 C15 C19 SING Y N 30 625 C16 C18 SING Y N 31 625 C16 C20 SING Y N 32 625 C21 C24 SING N N 33 625 C23 C25 SING N N 34 625 C25 C26 SING N N 35 625 C2 H2 SING N N 36 625 C3 H3 SING N N 37 625 C4 H4 SING N N 38 625 N4 HN4 SING N N 39 625 N4 HN4A SING N N 40 625 C5 H5 SING N N 41 625 C6 H6 SING N N 42 625 C7 H7 SING N N 43 625 C8 H8 SING N N 44 625 C9 H9 SING N N 45 625 C10 H10 SING N N 46 625 C11 H11 SING N N 47 625 C12 H12 SING N N 48 625 C13 H13 SING N N 49 625 C14 H14 SING N N 50 625 C23 H23 SING N N 51 625 C23 H23A SING N N 52 625 C24 H24 SING N N 53 625 C24 H24A SING N N 54 625 C25 H25 SING N N 55 625 C25 H25A SING N N 56 625 C26 H26 SING N N 57 625 C26 H26A SING N N 58 # 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 625 SMILES_CANONICAL CACTVS 3.352 "Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(OCCCC#N)cc4)n1" 625 SMILES CACTVS 3.352 "Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(OCCCC#N)cc4)n1" 625 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)N)c4ccc(cc4)OCCCC#N)Cl" 625 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)N)c4ccc(cc4)OCCCC#N)Cl" 625 InChI InChI 1.03 "InChI=1S/C26H23ClN4O/c27-23-8-2-1-7-22(23)25-15-14-24(31(25)18-20-6-5-9-26(29)30-20)19-10-12-21(13-11-19)32-17-4-3-16-28/h1-2,5-15H,3-4,17-18H2,(H2,29,30)" 625 InChIKey InChI 1.03 CERJQPWNRISSQS-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 625 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[4-[1-[(6-azanylpyridin-2-yl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 625 "Create component" 2010-01-20 RCSB 625 "Modify aromatic_flag" 2011-06-04 RCSB 625 "Modify descriptor" 2011-06-04 RCSB #