data_7XD # _chem_comp.id 7XD _chem_comp.name "1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-09 _chem_comp.pdbx_modified_date 2017-06-16 _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 434.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XD _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 5PAB _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 7XD C4 C1 C 0 1 Y N N 56.232 8.190 53.772 3.670 -1.044 0.314 C4 7XD 1 7XD C5 C2 C 0 1 Y N N 56.303 8.326 52.356 2.684 -0.054 0.373 C5 7XD 2 7XD C6 C3 C 0 1 Y N N 55.236 7.841 51.551 1.368 -0.408 0.675 C6 7XD 3 7XD C7 C4 C 0 1 Y N N 58.676 9.011 56.412 6.902 0.272 -0.929 C7 7XD 4 7XD C8 C5 C 0 1 N N N 54.008 3.651 47.944 -5.355 0.302 -0.267 C8 7XD 5 7XD C10 C6 C 0 1 Y N N 55.211 7.990 50.071 0.314 0.634 0.740 C10 7XD 6 7XD C17 C7 C 0 1 Y N N 54.638 7.074 47.899 -1.856 1.439 0.104 C17 7XD 7 7XD C20 C8 C 0 1 Y N N 55.102 7.590 54.356 3.330 -2.376 0.557 C20 7XD 8 7XD C21 C9 C 0 1 Y N N 54.123 7.264 52.184 1.046 -1.742 0.914 C21 7XD 9 7XD C22 C10 C 0 1 Y N N 55.532 9.201 49.462 0.516 1.787 1.497 C22 7XD 10 7XD C24 C11 C 0 1 Y N N 55.424 9.347 48.097 -0.468 2.753 1.553 C24 7XD 11 7XD C28 C12 C 0 1 Y N N 54.243 0.096 47.741 -7.805 -0.775 -1.278 C28 7XD 12 7XD C1 C13 C 0 1 Y N N 57.304 8.644 54.662 5.066 -0.683 -0.010 C1 7XD 13 7XD N2 N1 N 0 1 Y N N 58.355 9.440 54.228 6.185 -1.221 0.586 N2 7XD 14 7XD C3 C14 C 0 1 Y N N 57.475 8.379 55.992 5.442 0.233 -0.938 C3 7XD 15 7XD C9 C15 C 0 1 Y N N 59.200 9.674 55.283 7.315 -0.659 0.049 C9 7XD 16 7XD N11 N2 N 0 1 N N N 54.647 2.456 48.054 -6.250 -0.330 0.517 N11 7XD 17 7XD C12 C16 C 0 1 Y N N 59.420 9.181 57.566 7.869 0.989 -1.633 C12 7XD 18 7XD N13 N3 N 0 1 N N N 54.749 4.643 47.396 -4.121 0.572 0.201 N13 7XD 19 7XD C14 C17 C 0 1 Y N N 54.752 6.944 49.273 -0.879 0.466 0.040 C14 7XD 20 7XD O15 O1 O 0 1 N N N 52.861 3.828 48.347 -5.661 0.628 -1.398 O15 7XD 21 7XD O16 O2 O 0 1 N N N 57.401 8.921 51.767 3.006 1.244 0.140 O16 7XD 22 7XD C18 C18 C 0 1 N N N 54.145 5.927 47.059 -3.148 1.259 -0.651 C18 7XD 23 7XD C19 C19 C 0 1 Y N N 54.087 1.244 48.515 -7.561 -0.525 0.067 C19 7XD 24 7XD C23 C20 C 0 1 Y N N 54.075 7.111 53.562 2.026 -2.715 0.859 C23 7XD 25 7XD C25 C21 C 0 1 Y N N 60.370 10.420 55.345 8.681 -0.820 0.266 C25 7XD 26 7XD N26 N4 N 0 1 Y N N 60.577 9.844 57.660 9.148 0.792 -1.389 N26 7XD 27 7XD C27 C22 C 0 1 Y N N 54.973 8.292 47.318 -1.653 2.579 0.861 C27 7XD 28 7XD C29 C23 C 0 1 Y N N 53.416 1.167 49.736 -8.620 -0.470 0.963 C29 7XD 29 7XD C30 C24 C 0 1 Y N N 61.018 10.474 56.558 9.566 -0.069 -0.475 C30 7XD 30 7XD C31 C25 C 0 1 Y N N 53.722 -1.111 48.182 -9.099 -0.966 -1.719 C31 7XD 31 7XD C32 C26 C 0 1 Y N N 52.902 -0.048 50.167 -9.913 -0.662 0.515 C32 7XD 32 7XD C33 C27 C 0 1 Y N N 53.053 -1.184 49.393 -10.152 -0.910 -0.824 C33 7XD 33 7XD H1 H1 H 0 1 N N N 55.035 7.503 55.430 4.088 -3.143 0.507 H1 7XD 34 7XD H2 H2 H 0 1 N N N 53.287 6.933 51.586 0.028 -2.017 1.148 H2 7XD 35 7XD H3 H3 H 0 1 N N N 55.868 10.032 50.065 1.441 1.924 2.038 H3 7XD 36 7XD H4 H4 H 0 1 N N N 55.691 10.285 47.632 -0.312 3.647 2.139 H4 7XD 37 7XD H5 H5 H 0 1 N N N 54.769 0.146 46.799 -6.984 -0.813 -1.978 H5 7XD 38 7XD H6 H6 H 0 1 N N N 58.476 9.786 53.298 6.175 -1.895 1.284 H6 7XD 39 7XD H7 H7 H 0 1 N N N 56.814 7.793 56.613 4.787 0.822 -1.563 H7 7XD 40 7XD H8 H8 H 0 1 N N N 55.609 2.433 47.782 -5.986 -0.650 1.394 H8 7XD 41 7XD H9 H9 H 0 1 N N N 59.031 8.739 58.471 7.568 1.708 -2.381 H9 7XD 42 7XD H10 H10 H 0 1 N N N 55.722 4.493 47.220 -3.877 0.312 1.103 H10 7XD 43 7XD H11 H11 H 0 1 N N N 54.478 6.008 49.738 -1.040 -0.423 -0.551 H11 7XD 44 7XD H12 H12 H 0 1 N N N 58.017 9.187 52.440 2.933 1.506 -0.788 H12 7XD 45 7XD H13 H13 H 0 1 N N N 54.369 6.149 46.005 -3.540 2.235 -0.938 H13 7XD 46 7XD H14 H14 H 0 1 N N N 53.056 5.843 47.193 -2.965 0.664 -1.546 H14 7XD 47 7XD H15 H15 H 0 1 N N N 53.231 6.615 54.018 1.769 -3.747 1.046 H15 7XD 48 7XD H16 H16 H 0 1 N N N 60.755 10.936 54.478 9.040 -1.522 1.004 H16 7XD 49 7XD H17 H17 H 0 1 N N N 54.881 8.418 46.249 -2.420 3.338 0.908 H17 7XD 50 7XD H18 H18 H 0 1 N N N 53.297 2.051 50.345 -8.434 -0.276 2.009 H18 7XD 51 7XD H19 H19 H 0 1 N N N 61.927 11.052 56.628 10.627 -0.190 -0.311 H19 7XD 52 7XD H20 H20 H 0 1 N N N 53.838 -1.999 47.578 -9.290 -1.159 -2.764 H20 7XD 53 7XD H21 H21 H 0 1 N N N 52.382 -0.107 51.112 -10.737 -0.619 1.212 H21 7XD 54 7XD H22 H22 H 0 1 N N N 52.650 -2.127 49.732 -11.164 -1.059 -1.172 H22 7XD 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 7XD C18 N13 SING N N 1 7XD C18 C17 SING N N 2 7XD C27 C17 DOUB Y N 3 7XD C27 C24 SING Y N 4 7XD N13 C8 SING N N 5 7XD C28 C31 DOUB Y N 6 7XD C28 C19 SING Y N 7 7XD C17 C14 SING Y N 8 7XD C8 N11 SING N N 9 7XD C8 O15 DOUB N N 10 7XD N11 C19 SING N N 11 7XD C24 C22 DOUB Y N 12 7XD C31 C33 SING Y N 13 7XD C19 C29 DOUB Y N 14 7XD C14 C10 DOUB Y N 15 7XD C33 C32 DOUB Y N 16 7XD C22 C10 SING Y N 17 7XD C29 C32 SING Y N 18 7XD C10 C6 SING N N 19 7XD C6 C21 DOUB Y N 20 7XD C6 C5 SING Y N 21 7XD O16 C5 SING N N 22 7XD C21 C23 SING Y N 23 7XD C5 C4 DOUB Y N 24 7XD C23 C20 DOUB Y N 25 7XD C4 C20 SING Y N 26 7XD C4 C1 SING N N 27 7XD N2 C1 SING Y N 28 7XD N2 C9 SING Y N 29 7XD C1 C3 DOUB Y N 30 7XD C9 C25 DOUB Y N 31 7XD C9 C7 SING Y N 32 7XD C25 C30 SING Y N 33 7XD C3 C7 SING Y N 34 7XD C7 C12 DOUB Y N 35 7XD C30 N26 DOUB Y N 36 7XD C12 N26 SING Y N 37 7XD C20 H1 SING N N 38 7XD C21 H2 SING N N 39 7XD C22 H3 SING N N 40 7XD C24 H4 SING N N 41 7XD C28 H5 SING N N 42 7XD N2 H6 SING N N 43 7XD C3 H7 SING N N 44 7XD N11 H8 SING N N 45 7XD C12 H9 SING N N 46 7XD N13 H10 SING N N 47 7XD C14 H11 SING N N 48 7XD O16 H12 SING N N 49 7XD C18 H13 SING N N 50 7XD C18 H14 SING N N 51 7XD C23 H15 SING N N 52 7XD C25 H16 SING N N 53 7XD C27 H17 SING N N 54 7XD C29 H18 SING N N 55 7XD C30 H19 SING N N 56 7XD C31 H20 SING N N 57 7XD C32 H21 SING N N 58 7XD C33 H22 SING N N 59 # 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 7XD InChI InChI 1.03 "InChI=1S/C27H22N4O2/c32-26-22(10-5-11-23(26)25-15-20-17-28-13-12-24(20)31-25)19-7-4-6-18(14-19)16-29-27(33)30-21-8-2-1-3-9-21/h1-15,17,31-32H,16H2,(H2,29,30,33)" 7XD InChIKey InChI 1.03 MYWMHTLQFNYXPC-UHFFFAOYSA-N 7XD SMILES_CANONICAL CACTVS 3.385 "Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4" 7XD SMILES CACTVS 3.385 "Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4" 7XD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)NCc2cccc(c2)c3cccc(c3O)c4cc5cnccc5[nH]4" 7XD SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)NCc2cccc(c2)c3cccc(c3O)c4cc5cnccc5[nH]4" # 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 7XD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7XD "Create component" 2016-12-09 RCSB 7XD "Initial release" 2017-06-21 RCSB #