data_771 # _chem_comp.id 771 _chem_comp.name "4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-15 _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 454.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 771 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1W0Y _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 771 C1 C1 C 0 1 N N N 29.894 6.681 15.096 -0.015 0.279 -8.073 C1 771 1 771 N1 N1 N 0 1 N N N 29.394 7.686 15.829 -0.485 1.330 -8.684 N1 771 2 771 N2 N2 N 0 1 N N N 30.226 5.592 15.825 0.341 -0.837 -8.798 N2 771 3 771 C2 C2 C 0 1 Y N N 30.209 6.937 13.671 0.136 0.284 -6.602 C2 771 4 771 C3 C3 C 0 1 Y N N 29.477 7.953 12.994 -0.224 1.415 -5.867 C3 771 5 771 C4 C4 C 0 1 Y N N 29.628 8.142 11.633 -0.083 1.417 -4.497 C4 771 6 771 C5 C5 C 0 1 Y N N 30.509 7.319 10.923 0.418 0.295 -3.846 C5 771 7 771 N3 N3 N 0 1 N N N 30.779 7.577 9.556 0.560 0.300 -2.461 N3 771 8 771 C8 C8 C 0 1 N N N 31.702 6.690 8.766 1.088 -0.881 -1.774 C8 771 9 771 C15 C15 C 0 1 N N N 38.177 7.727 9.541 -0.191 -0.098 4.249 C15 771 10 771 C16 C16 C 0 1 Y N N 38.475 6.951 10.771 -0.241 0.139 5.737 C16 771 11 771 C17 C17 C 0 1 Y N N 37.726 7.073 11.908 -0.453 1.414 6.226 C17 771 12 771 C18 C18 C 0 1 Y N N 38.004 6.300 13.025 -0.499 1.633 7.590 C18 771 13 771 C19 C19 C 0 1 Y N N 39.042 5.397 13.002 -0.332 0.576 8.465 C19 771 14 771 C21 C21 C 0 1 Y N N 39.505 6.050 10.757 -0.080 -0.918 6.612 C21 771 15 771 C20 C20 C 0 1 Y N N 39.792 5.282 11.854 -0.121 -0.699 7.976 C20 771 16 771 C9 C9 C 0 1 Y N N 33.149 7.128 8.899 1.105 -0.632 -0.288 C9 771 17 771 C13 C13 C 0 1 Y N N 35.497 6.634 9.405 -0.057 -0.480 1.811 C13 771 18 771 C14 C14 C 0 1 Y N N 34.201 6.207 9.179 -0.072 -0.709 0.441 C14 771 19 771 N4 N4 N 0 1 N N N 33.944 4.844 9.340 -1.276 -1.017 -0.202 N4 771 20 771 S1 S1 S 0 1 N N N 33.702 3.852 7.970 -2.688 -0.312 0.298 S1 771 21 771 C22 C22 C 0 1 N N N 35.344 3.537 7.382 -2.367 1.458 0.074 C22 771 22 771 O5 O5 O 0 1 N N N 32.953 4.585 6.973 -3.634 -0.796 -0.644 O5 771 23 771 O4 O4 O 0 1 N N N 33.167 2.592 8.310 -2.745 -0.664 1.674 O4 771 24 771 C12 C12 C 0 1 Y N N 35.783 8.001 9.318 1.135 -0.180 2.448 C12 771 25 771 O3 O3 O 0 1 N N N 37.011 8.527 9.631 1.153 0.044 3.789 O3 771 26 771 C10 C10 C 0 1 Y N N 33.464 8.507 8.796 2.295 -0.328 0.346 C10 771 27 771 C11 C11 C 0 1 Y N N 34.797 8.939 8.992 2.314 -0.099 1.712 C11 771 28 771 O2 O2 O 0 1 N N N 35.239 10.244 8.778 3.486 0.199 2.336 O2 771 29 771 C23 C23 C 0 1 N N N 34.357 11.276 8.337 4.500 0.202 1.329 C23 771 30 771 C6 C6 C 0 1 Y N N 31.249 6.318 11.596 0.783 -0.830 -4.577 C6 771 31 771 C7 C7 C 0 1 Y N N 31.112 6.126 12.943 0.639 -0.840 -5.947 C7 771 32 771 H1N H1N H 0 1 N N N 29.866 8.398 15.271 -0.584 1.326 -9.649 H1N 771 33 771 H2N1 1H2N H 0 0 N N N 30.606 4.827 15.267 0.242 -0.841 -9.763 H2N1 771 34 771 H2N2 2H2N H 0 0 N N N 30.009 5.416 16.806 0.691 -1.619 -8.344 H2N2 771 35 771 H3 H3 H 0 1 N N N 28.783 8.596 13.561 -0.614 2.286 -6.371 H3 771 36 771 H4 H4 H 0 1 N N N 29.061 8.932 11.113 -0.362 2.291 -3.927 H4 771 37 771 HA HA H 0 1 N N N 30.340 8.377 9.100 0.309 1.086 -1.950 HA 771 38 771 H8C1 1H8C H 0 0 N N N 31.392 6.629 7.697 2.102 -1.080 -2.121 H8C1 771 39 771 H8C2 2H8C H 0 0 N N N 31.574 5.618 9.045 0.454 -1.741 -1.991 H8C2 771 40 771 H151 1H15 H 0 0 N N N 38.120 7.051 8.656 -0.827 0.628 3.744 H151 771 41 771 H152 2H15 H 0 0 N N N 39.056 8.348 9.248 -0.545 -1.105 4.030 H152 771 42 771 H17 H17 H 0 1 N N N 36.892 7.794 11.937 -0.583 2.240 5.542 H17 771 43 771 H18 H18 H 0 1 N N N 37.391 6.409 13.935 -0.664 2.629 7.972 H18 771 44 771 H19 H19 H 0 1 N N N 39.268 4.778 13.886 -0.367 0.746 9.531 H19 771 45 771 H21 H21 H 0 1 N N N 40.116 5.940 9.845 0.085 -1.915 6.229 H21 771 46 771 H20 H20 H 0 1 N N N 40.630 4.566 11.817 0.009 -1.525 8.660 H20 771 47 771 H13 H13 H 0 1 N N N 36.292 5.909 9.650 -0.973 -0.539 2.379 H13 771 48 771 HB HB H 0 1 N N N 33.901 4.440 10.276 -1.283 -1.645 -0.942 HB 771 49 771 H221 1H22 H 0 0 N N N 35.186 2.890 6.488 -3.245 2.028 0.378 H221 771 50 771 H222 2H22 H 0 0 N N N 36.032 3.106 8.146 -1.513 1.753 0.684 H222 771 51 771 H223 3H22 H 0 0 N N N 35.946 4.455 7.185 -2.149 1.658 -0.974 H223 771 52 771 H10 H10 H 0 1 N N N 32.673 9.240 8.564 3.211 -0.269 -0.223 H10 771 53 771 H231 1H23 H 0 0 N N N 34.710 12.320 8.166 5.462 0.438 1.784 H231 771 54 771 H232 2H23 H 0 0 N N N 33.500 11.319 9.049 4.551 -0.780 0.862 H232 771 55 771 H233 3H23 H 0 0 N N N 33.864 10.925 7.400 4.261 0.952 0.575 H233 771 56 771 H6 H6 H 0 1 N N N 31.947 5.683 11.025 1.172 -1.701 -4.070 H6 771 57 771 H7 H7 H 0 1 N N N 31.699 5.347 13.457 0.918 -1.716 -6.514 H7 771 58 # 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 771 C1 N1 DOUB N N 1 771 C1 N2 SING N N 2 771 C1 C2 SING N N 3 771 N1 H1N SING N N 4 771 N2 H2N1 SING N N 5 771 N2 H2N2 SING N N 6 771 C2 C3 DOUB Y N 7 771 C2 C7 SING Y N 8 771 C3 C4 SING Y N 9 771 C3 H3 SING N N 10 771 C4 C5 DOUB Y N 11 771 C4 H4 SING N N 12 771 C5 N3 SING N N 13 771 C5 C6 SING Y N 14 771 N3 C8 SING N N 15 771 N3 HA SING N N 16 771 C8 C9 SING N N 17 771 C8 H8C1 SING N N 18 771 C8 H8C2 SING N N 19 771 C15 C16 SING N N 20 771 C15 O3 SING N N 21 771 C15 H151 SING N N 22 771 C15 H152 SING N N 23 771 C16 C17 DOUB Y N 24 771 C16 C21 SING Y N 25 771 C17 C18 SING Y N 26 771 C17 H17 SING N N 27 771 C18 C19 DOUB Y N 28 771 C18 H18 SING N N 29 771 C19 C20 SING Y N 30 771 C19 H19 SING N N 31 771 C21 C20 DOUB Y N 32 771 C21 H21 SING N N 33 771 C20 H20 SING N N 34 771 C9 C14 DOUB Y N 35 771 C9 C10 SING Y N 36 771 C13 C14 SING Y N 37 771 C13 C12 DOUB Y N 38 771 C13 H13 SING N N 39 771 C14 N4 SING N N 40 771 N4 S1 SING N N 41 771 N4 HB SING N N 42 771 S1 C22 SING N N 43 771 S1 O5 DOUB N N 44 771 S1 O4 DOUB N N 45 771 C22 H221 SING N N 46 771 C22 H222 SING N N 47 771 C22 H223 SING N N 48 771 C12 O3 SING N N 49 771 C12 C11 SING Y N 50 771 C10 C11 DOUB Y N 51 771 C10 H10 SING N N 52 771 C11 O2 SING N N 53 771 O2 C23 SING N N 54 771 C23 H231 SING N N 55 771 C23 H232 SING N N 56 771 C23 H233 SING N N 57 771 C6 C7 DOUB Y N 58 771 C6 H6 SING N N 59 771 C7 H7 SING N N 60 # 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 771 SMILES ACDLabs 10.04 "O=S(=O)(Nc2cc(OCc1ccccc1)c(OC)cc2CNc3ccc(C(=[N@H])N)cc3)C" 771 SMILES_CANONICAL CACTVS 3.341 "COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3" 771 SMILES CACTVS 3.341 "COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3" 771 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(cc3)C(=N)N" 771 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(cc3)C(=N)N" 771 InChI InChI 1.03 "InChI=1S/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)" 771 InChIKey InChI 1.03 CRFICMUDNBIMKL-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 771 "SYSTEMATIC NAME" ACDLabs 10.04 "4-({4-(benzyloxy)-5-methoxy-2-[(methylsulfonyl)amino]benzyl}amino)benzenecarboximidamide" 771 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[5-methoxy-2-(methylsulfonylamino)-4-phenylmethoxy-phenyl]methylamino]benzenecarboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 771 "Create component" 2004-06-15 EBI 771 "Modify descriptor" 2011-06-04 RCSB #