data_P7C # _chem_comp.id P7C _chem_comp.name "1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 Cl2 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-13 _chem_comp.pdbx_modified_date 2011-10-07 _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 554.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P7C _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 3P7C _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 P7C CL1 CL1 CL 0 0 N N N 55.573 30.210 -20.815 -5.432 -2.983 1.070 CL1 P7C 1 P7C N2 N2 N 0 1 N N N 47.500 26.437 -10.311 8.535 -3.125 -0.178 N2 P7C 2 P7C S2 S2 S 0 1 Y N N 49.168 28.314 -19.673 -1.247 2.810 0.025 S2 P7C 3 P7C CL2 CL2 CL 0 0 N N N 56.548 32.398 -22.971 -8.352 -2.791 -0.013 CL2 P7C 4 P7C C3 C3 C 0 1 Y N N 50.309 28.616 -18.335 -0.718 1.239 0.417 C3 P7C 5 P7C C4 C4 C 0 1 Y N N 49.833 27.866 -17.175 0.610 1.245 0.759 C4 P7C 6 P7C C5 C5 C 0 1 Y N N 48.603 27.109 -17.365 1.198 2.566 0.695 C5 P7C 7 P7C C7 C7 C 0 1 N N N 47.435 25.397 -19.999 1.779 5.126 -0.879 C7 P7C 8 P7C C8 C8 C 0 1 N N N 45.896 26.278 -18.070 -0.569 5.731 -0.276 C8 P7C 9 P7C C10 C10 C 0 1 N N N 50.764 27.776 -15.983 1.354 0.044 1.148 C10 P7C 10 P7C C11 C11 C 0 1 Y N N 48.085 27.242 -18.713 0.339 3.502 0.321 C11 P7C 11 P7C O11 O11 O 0 1 N N N 51.977 27.774 -16.176 1.043 -0.566 2.154 O11 P7C 12 P7C N12 N12 N 0 1 N N N 51.451 29.451 -18.389 -1.520 0.108 0.395 N12 P7C 13 P7C C13 C13 C 0 1 N N N 51.743 30.308 -19.371 -2.817 0.209 0.044 C13 P7C 14 P7C C14 C14 C 0 1 N N N 46.898 26.549 -19.180 0.677 4.963 0.170 C14 P7C 15 P7C O14 O14 O 0 1 N N N 50.901 30.607 -20.221 -3.284 1.292 -0.254 O14 P7C 16 P7C N15 N15 N 0 1 N N N 52.966 30.845 -19.423 -3.597 -0.889 0.022 N15 P7C 17 P7C C16 C16 C 0 1 Y N N 53.369 31.818 -20.375 -4.907 -0.808 -0.465 C16 P7C 18 P7C C17 C17 C 0 1 Y N N 52.540 32.962 -20.719 -5.254 0.189 -1.366 C17 P7C 19 P7C C19 C19 C 0 1 Y N N 54.194 33.707 -22.456 -7.497 -0.647 -1.429 C19 P7C 20 P7C C20 C20 C 0 1 Y N N 55.043 32.583 -22.105 -7.155 -1.646 -0.534 C20 P7C 21 P7C C22 C22 C 0 1 N N N 46.078 27.330 -20.173 1.163 5.515 1.511 C22 P7C 22 P7C C23 C23 C 0 1 Y N N 52.936 33.904 -21.747 -6.547 0.267 -1.846 C23 P7C 23 P7C C24 C24 C 0 1 Y N N 54.624 31.653 -21.082 -5.862 -1.729 -0.051 C24 P7C 24 P7C C25 C25 C 0 1 N N N 48.937 28.027 -14.285 3.038 -1.642 0.745 C25 P7C 25 P7C C26 C26 C 0 1 N N N 50.474 28.137 -11.536 5.191 -0.190 -0.880 C26 P7C 26 P7C N26 N26 N 0 1 N N N 50.293 27.671 -14.734 2.382 -0.386 0.390 N26 P7C 27 P7C C28 C28 C 0 1 N N N 48.935 29.098 -13.198 4.495 -1.372 1.135 C28 P7C 28 P7C N29 N29 N 0 1 N N N 49.251 28.589 -11.830 5.301 -1.261 -0.089 N29 P7C 29 P7C C33 C33 C 0 1 N N N 51.549 28.220 -12.623 4.230 0.924 -0.534 C33 P7C 30 P7C O33 O33 O 0 1 N N N 50.713 27.646 -10.427 5.868 -0.111 -1.884 O33 P7C 31 P7C C34 C34 C 0 1 N N N 51.319 27.221 -13.761 2.798 0.421 -0.754 C34 P7C 32 P7C C35 C35 C 0 1 N N N 48.235 28.775 -10.788 6.232 -2.334 -0.444 C35 P7C 33 P7C C36 C36 C 0 1 N N N 47.104 27.774 -10.827 7.601 -2.049 0.178 C36 P7C 34 P7C C37 C37 C 0 1 N N N 47.502 26.431 -8.860 8.803 -3.132 -1.623 C37 P7C 35 P7C C38 C38 C 0 1 N N N 46.711 25.325 -10.817 9.783 -3.014 0.588 C38 P7C 36 P7C H5 H5 H 0 1 N N N 48.132 26.518 -16.593 2.233 2.768 0.930 H5 P7C 37 P7C H7 H7 H 0 1 N N N 48.142 25.779 -20.750 2.023 6.182 -0.988 H7 P7C 38 P7C H7A H7A H 0 1 N N N 47.951 24.686 -19.337 2.666 4.578 -0.561 H7A P7C 39 P7C H7B H7B H 0 1 N N N 46.602 24.888 -20.506 1.432 4.732 -1.834 H7B P7C 40 P7C H8 H8 H 0 1 N N N 45.619 27.226 -17.586 -0.916 5.338 -1.232 H8 P7C 41 P7C H8A H8A H 0 1 N N N 44.997 25.807 -18.495 -1.354 5.615 0.471 H8A P7C 42 P7C H8B H8B H 0 1 N N N 46.347 25.605 -17.326 -0.324 6.788 -0.385 H8B P7C 43 P7C HN12 HN12 H 0 0 N N N 52.095 29.394 -17.626 -1.148 -0.756 0.632 HN12 P7C 44 P7C HN15 HN15 H 0 0 N N N 53.640 30.542 -18.749 -3.251 -1.736 0.344 HN15 P7C 45 P7C H17 H17 H 0 1 N N N 51.607 33.113 -20.196 -4.513 0.903 -1.693 H17 P7C 46 P7C H19 H19 H 0 1 N N N 54.492 34.392 -23.236 -8.508 -0.583 -1.805 H19 P7C 47 P7C H22 H22 H 0 1 N N N 45.634 28.205 -19.675 1.408 6.571 1.402 H22 P7C 48 P7C H22A H22A H 0 0 N N N 46.724 27.666 -20.998 0.378 5.399 2.258 H22A P7C 49 P7C H22B H22B H 0 0 N N N 45.278 26.689 -20.572 2.051 4.968 1.829 H22B P7C 50 P7C H23 H23 H 0 1 N N N 52.303 34.746 -21.986 -6.817 1.043 -2.547 H23 P7C 51 P7C H25 H25 H 0 1 N N N 48.375 28.410 -15.150 2.516 -2.099 1.586 H25 P7C 52 P7C H25A H25A H 0 0 N N N 48.457 27.123 -13.882 3.011 -2.319 -0.109 H25A P7C 53 P7C H28 H28 H 0 1 N N N 49.694 29.849 -13.462 4.556 -0.441 1.699 H28 P7C 54 P7C H28A H28A H 0 0 N N N 47.931 29.546 -13.168 4.869 -2.196 1.744 H28A P7C 55 P7C H33 H33 H 0 1 N N N 51.538 29.236 -13.045 4.361 1.209 0.510 H33 P7C 56 P7C H33A H33A H 0 0 N N N 52.525 28.004 -12.163 4.419 1.784 -1.177 H33A P7C 57 P7C H34 H34 H 0 1 N N N 50.984 26.270 -13.322 2.761 -0.185 -1.660 H34 P7C 58 P7C H34A H34A H 0 0 N N N 52.269 27.087 -14.299 2.127 1.273 -0.861 H34A P7C 59 P7C H35 H35 H 0 1 N N N 48.733 28.681 -9.812 5.853 -3.284 -0.068 H35 P7C 60 P7C H35A H35A H 0 0 N N N 47.801 29.778 -10.916 6.330 -2.385 -1.529 H35A P7C 61 P7C H36 H36 H 0 1 N N N 46.778 27.660 -11.871 7.503 -1.997 1.263 H36 P7C 62 P7C H36A H36A H 0 0 N N N 46.281 28.156 -10.205 7.980 -1.099 -0.198 H36A P7C 63 P7C H37 H37 H 0 1 N N N 47.797 25.435 -8.497 9.241 -2.178 -1.916 H37 P7C 64 P7C H37A H37A H 0 0 N N N 48.216 27.182 -8.491 9.497 -3.938 -1.859 H37A P7C 65 P7C H37B H37B H 0 0 N N N 46.494 26.672 -8.491 7.870 -3.285 -2.165 H37B P7C 66 P7C H38 H38 H 0 1 N N N 47.079 24.385 -10.380 9.562 -3.082 1.653 H38 P7C 67 P7C H38A H38A H 0 0 N N N 45.656 25.469 -10.542 10.457 -3.823 0.305 H38A P7C 68 P7C H38B H38B H 0 0 N N N 46.802 25.280 -11.912 10.256 -2.056 0.375 H38B P7C 69 # 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 P7C CL1 C24 SING N N 1 P7C N2 C36 SING N N 2 P7C N2 C37 SING N N 3 P7C N2 C38 SING N N 4 P7C S2 C3 SING Y N 5 P7C S2 C11 SING Y N 6 P7C CL2 C20 SING N N 7 P7C C3 C4 DOUB Y N 8 P7C C3 N12 SING N N 9 P7C C4 C5 SING Y N 10 P7C C4 C10 SING N N 11 P7C C5 C11 DOUB Y N 12 P7C C7 C14 SING N N 13 P7C C8 C14 SING N N 14 P7C C10 O11 DOUB N N 15 P7C C10 N26 SING N N 16 P7C C11 C14 SING N N 17 P7C N12 C13 SING N N 18 P7C C13 O14 DOUB N N 19 P7C C13 N15 SING N N 20 P7C C14 C22 SING N N 21 P7C N15 C16 SING N N 22 P7C C16 C17 DOUB Y N 23 P7C C16 C24 SING Y N 24 P7C C17 C23 SING Y N 25 P7C C19 C20 SING Y N 26 P7C C19 C23 DOUB Y N 27 P7C C20 C24 DOUB Y N 28 P7C C25 N26 SING N N 29 P7C C25 C28 SING N N 30 P7C C26 N29 SING N N 31 P7C C26 C33 SING N N 32 P7C C26 O33 DOUB N N 33 P7C N26 C34 SING N N 34 P7C C28 N29 SING N N 35 P7C N29 C35 SING N N 36 P7C C33 C34 SING N N 37 P7C C35 C36 SING N N 38 P7C C5 H5 SING N N 39 P7C C7 H7 SING N N 40 P7C C7 H7A SING N N 41 P7C C7 H7B SING N N 42 P7C C8 H8 SING N N 43 P7C C8 H8A SING N N 44 P7C C8 H8B SING N N 45 P7C N12 HN12 SING N N 46 P7C N15 HN15 SING N N 47 P7C C17 H17 SING N N 48 P7C C19 H19 SING N N 49 P7C C22 H22 SING N N 50 P7C C22 H22A SING N N 51 P7C C22 H22B SING N N 52 P7C C23 H23 SING N N 53 P7C C25 H25 SING N N 54 P7C C25 H25A SING N N 55 P7C C28 H28 SING N N 56 P7C C28 H28A SING N N 57 P7C C33 H33 SING N N 58 P7C C33 H33A SING N N 59 P7C C34 H34 SING N N 60 P7C C34 H34A SING N N 61 P7C C35 H35 SING N N 62 P7C C35 H35A SING N N 63 P7C C36 H36 SING N N 64 P7C C36 H36A SING N N 65 P7C C37 H37 SING N N 66 P7C C37 H37A SING N N 67 P7C C37 H37B SING N N 68 P7C C38 H38 SING N N 69 P7C C38 H38A SING N N 70 P7C C38 H38B SING N N 71 # 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 P7C SMILES ACDLabs 12.01 "O=C(Nc2sc(cc2C(=O)N1CCC(=O)N(CCN(C)C)CC1)C(C)(C)C)Nc3cccc(Cl)c3Cl" P7C SMILES_CANONICAL CACTVS 3.370 "CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C" P7C SMILES CACTVS 3.370 "CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C" P7C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C" P7C SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C" P7C InChI InChI 1.03 "InChI=1S/C25H33Cl2N5O3S/c1-25(2,3)19-15-16(22(36-19)29-24(35)28-18-8-6-7-17(26)21(18)27)23(34)32-10-9-20(33)31(13-14-32)12-11-30(4)5/h6-8,15H,9-14H2,1-5H3,(H2,28,29,35)" P7C InChIKey InChI 1.03 SIUIQMQVKUUQQF-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 P7C "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea" P7C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[5-tert-butyl-3-[[4-(2-dimethylaminoethyl)-5-oxo-1,4-diazepan-1-yl]carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)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 P7C "Create component" 2010-10-13 RCSB P7C "Modify aromatic_flag" 2011-06-04 RCSB P7C "Modify descriptor" 2011-06-04 RCSB #