data_XFA # _chem_comp.id XFA _chem_comp.name "2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H31 Cl2 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-01 _chem_comp.pdbx_modified_date 2015-11-20 _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 556.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XFA _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 4YVF _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 XFA C2 C1 C 0 1 Y N N 26.434 160.254 17.172 2.120 1.477 -1.849 C2 XFA 1 XFA C4 C2 C 0 1 Y N N 25.209 158.183 17.764 0.463 -0.049 -1.007 C4 XFA 2 XFA C6 C3 C 0 1 Y N N 27.549 158.544 18.536 0.631 0.365 -3.364 C6 XFA 3 XFA C9 C4 C 0 1 Y N N 24.185 160.480 15.141 2.902 2.022 0.671 C9 XFA 4 XFA C14 C5 C 0 1 Y N N 23.727 161.808 14.916 4.194 1.653 1.017 C14 XFA 5 XFA C13 C6 C 0 1 Y N N 23.712 162.348 13.606 5.161 2.622 1.203 C13 XFA 6 XFA C12 C7 C 0 1 Y N N 24.153 161.567 12.516 4.842 3.959 1.045 C12 XFA 7 XFA C11 C8 C 0 1 Y N N 24.611 160.251 12.728 3.554 4.328 0.700 C11 XFA 8 XFA C1 C9 C 0 1 Y N N 27.582 159.797 17.887 1.679 1.239 -3.138 C1 XFA 9 XFA C3 C10 C 0 1 Y N N 25.234 159.445 17.102 1.516 0.837 -0.780 C3 XFA 10 XFA C5 C11 C 0 1 Y N N 26.365 157.741 18.476 0.026 -0.284 -2.302 C5 XFA 11 XFA CL1 CL1 CL 0 0 N N N 28.939 157.998 19.390 0.083 0.070 -4.984 CL1 XFA 12 XFA O8 O1 O 0 1 N N N 24.201 159.964 16.393 1.949 1.070 0.487 O8 XFA 13 XFA C10 C12 C 0 1 Y N N 24.628 159.701 14.046 2.583 3.363 0.518 C10 XFA 14 XFA CL2 CL2 CL 0 0 N N N 24.133 162.215 10.938 6.061 5.174 1.273 CL2 XFA 15 XFA N16 N1 N 0 1 N N N 24.058 157.307 17.752 -0.146 -0.703 0.069 N16 XFA 16 XFA C17 C13 C 0 1 N N N 24.210 155.887 17.346 -1.577 -0.378 0.140 C17 XFA 17 XFA C18 C14 C 0 1 N N N 24.832 155.458 16.061 -2.145 -0.895 1.437 C18 XFA 18 XFA N19 N2 N 0 1 N N N 25.998 154.725 16.001 -3.450 -0.710 1.722 N19 XFA 19 XFA N20 N3 N 0 1 N N N 26.630 154.372 17.242 -4.257 -0.055 0.836 N20 XFA 20 XFA C21 C15 C 0 1 N N N 26.546 154.333 14.678 -4.002 -1.212 2.983 C21 XFA 21 XFA O22 O2 O 0 1 N N N 24.272 155.775 14.993 -1.429 -1.476 2.224 O22 XFA 22 XFA C23 C16 C 0 1 N N N 26.515 153.040 17.817 -5.355 -0.932 0.370 C23 XFA 23 XFA C24 C17 C 0 1 Y N N 27.730 152.846 18.709 -6.537 -0.018 0.140 C24 XFA 24 XFA C25 C18 C 0 1 Y N N 28.669 153.850 18.385 -6.300 1.173 0.805 C25 XFA 25 XFA C26 C19 C 0 1 N N N 28.077 154.704 17.288 -4.956 1.074 1.489 C26 XFA 26 XFA C27 C20 C 0 1 Y N N 28.019 151.895 19.709 -7.709 -0.190 -0.572 C27 XFA 27 XFA C28 C21 C 0 1 Y N N 29.260 151.945 20.392 -8.644 0.827 -0.622 C28 XFA 28 XFA C29 C22 C 0 1 Y N N 30.205 152.950 20.069 -8.407 2.016 0.042 C29 XFA 29 XFA C30 C23 C 0 1 Y N N 29.908 153.905 19.064 -7.236 2.189 0.755 C30 XFA 30 XFA C31 C24 C 0 1 N N N 22.719 157.767 18.182 0.060 -2.155 -0.013 C31 XFA 31 XFA C32 C25 C 0 1 N N N 21.658 157.768 17.077 1.508 -2.473 0.259 C32 XFA 32 XFA N33 N4 N 0 1 N N N 21.964 157.374 15.806 1.933 -3.752 0.237 N33 XFA 33 XFA C34 C26 C 0 1 N N N 20.983 157.370 14.710 3.341 -4.060 0.501 C34 XFA 34 XFA C35 C27 C 0 1 N N N 21.073 158.729 13.984 3.556 -5.573 0.416 C35 XFA 35 XFA N36 N5 N 0 1 N N N 20.216 158.742 12.797 4.967 -5.882 0.681 N36 XFA 36 XFA C37 C28 C 0 1 N N N 20.329 160.048 12.133 5.212 -7.329 0.607 C37 XFA 37 XFA O38 O3 O 0 1 N N N 20.528 158.131 17.342 2.291 -1.578 0.497 O38 XFA 38 XFA H1 H1 H 0 1 N N N 26.460 161.214 16.678 2.938 2.161 -1.676 H1 XFA 39 XFA H2 H2 H 0 1 N N N 23.389 162.408 15.748 4.443 0.610 1.142 H2 XFA 40 XFA H3 H3 H 0 1 N N N 23.363 163.357 13.442 6.167 2.335 1.473 H3 XFA 41 XFA H4 H4 H 0 1 N N N 24.950 159.657 11.892 3.307 5.372 0.576 H4 XFA 42 XFA H5 H5 H 0 1 N N N 28.472 160.407 17.931 2.154 1.737 -3.971 H5 XFA 43 XFA H6 H6 H 0 1 N N N 26.346 156.785 18.978 -0.789 -0.969 -2.481 H6 XFA 44 XFA H7 H7 H 0 1 N N N 24.978 158.692 14.207 1.578 3.652 0.248 H7 XFA 45 XFA H8 H8 H 0 1 N N N 23.194 155.465 17.343 -1.707 0.703 0.092 H8 XFA 46 XFA H9 H9 H 0 1 N N N 24.803 155.410 18.140 -2.098 -0.845 -0.696 H9 XFA 47 XFA H10 H10 H 0 1 N N N 27.473 153.757 14.820 -3.840 -0.476 3.770 H10 XFA 48 XFA H11 H11 H 0 1 N N N 25.809 153.715 14.144 -5.071 -1.389 2.866 H11 XFA 49 XFA H12 H12 H 0 1 N N N 26.762 155.236 14.089 -3.507 -2.145 3.250 H12 XFA 50 XFA H13 H13 H 0 1 N N N 25.592 152.961 18.410 -5.074 -1.426 -0.560 H13 XFA 51 XFA H14 H14 H 0 1 N N N 26.504 152.282 17.020 -5.595 -1.673 1.133 H14 XFA 52 XFA H15 H15 H 0 1 N N N 28.553 154.471 16.324 -5.089 0.871 2.552 H15 XFA 53 XFA H16 H16 H 0 1 N N N 28.217 155.771 17.517 -4.393 1.997 1.349 H16 XFA 54 XFA H17 H17 H 0 1 N N N 27.297 151.130 19.954 -7.894 -1.119 -1.091 H17 XFA 55 XFA H18 H18 H 0 1 N N N 29.485 151.218 21.158 -9.559 0.692 -1.179 H18 XFA 56 XFA H19 H19 H 0 1 N N N 31.151 152.989 20.588 -9.138 2.811 0.004 H19 XFA 57 XFA H20 H20 H 0 1 N N N 30.627 154.673 18.818 -7.051 3.118 1.274 H20 XFA 58 XFA H21 H21 H 0 1 N N N 22.816 158.794 18.565 -0.566 -2.654 0.727 H21 XFA 59 XFA H22 H22 H 0 1 N N N 22.372 157.105 18.990 -0.208 -2.505 -1.010 H22 XFA 60 XFA H23 H23 H 0 1 N N N 22.898 157.074 15.611 1.307 -4.468 0.047 H23 XFA 61 XFA H24 H24 H 0 1 N N N 19.970 157.230 15.116 3.967 -3.562 -0.239 H24 XFA 62 XFA H25 H25 H 0 1 N N N 21.212 156.555 14.007 3.608 -3.711 1.498 H25 XFA 63 XFA H26 H26 H 0 1 N N N 22.115 158.906 13.679 2.930 -6.071 1.156 H26 XFA 64 XFA H27 H27 H 0 1 N N N 20.751 159.526 14.670 3.288 -5.922 -0.581 H27 XFA 65 XFA H28 H28 H 0 1 N N N 19.266 158.586 13.069 5.258 -5.511 1.573 H28 XFA 66 XFA H30 H30 H 0 1 N N N 19.687 160.063 11.240 6.264 -7.530 0.807 H30 XFA 67 XFA H31 H31 H 0 1 N N N 20.011 160.840 12.826 4.597 -7.839 1.349 H31 XFA 68 XFA H32 H32 H 0 1 N N N 21.374 160.219 11.835 4.955 -7.691 -0.388 H32 XFA 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 XFA CL2 C12 SING N N 1 XFA C37 N36 SING N N 2 XFA C12 C11 DOUB Y N 3 XFA C12 C13 SING Y N 4 XFA C11 C10 SING Y N 5 XFA N36 C35 SING N N 6 XFA C13 C14 DOUB Y N 7 XFA C35 C34 SING N N 8 XFA C10 C9 DOUB Y N 9 XFA C21 N19 SING N N 10 XFA C34 N33 SING N N 11 XFA C14 C9 SING Y N 12 XFA O22 C18 DOUB N N 13 XFA C9 O8 SING N N 14 XFA N33 C32 SING N N 15 XFA N19 C18 SING N N 16 XFA N19 N20 SING N N 17 XFA C18 C17 SING N N 18 XFA O8 C3 SING N N 19 XFA C32 O38 DOUB N N 20 XFA C32 C31 SING N N 21 XFA C3 C2 DOUB Y N 22 XFA C3 C4 SING Y N 23 XFA C2 C1 SING Y N 24 XFA N20 C26 SING N N 25 XFA N20 C23 SING N N 26 XFA C26 C25 SING N N 27 XFA C17 N16 SING N N 28 XFA N16 C4 SING N N 29 XFA N16 C31 SING N N 30 XFA C4 C5 DOUB Y N 31 XFA C23 C24 SING N N 32 XFA C1 C6 DOUB Y N 33 XFA C25 C24 DOUB Y N 34 XFA C25 C30 SING Y N 35 XFA C5 C6 SING Y N 36 XFA C6 CL1 SING N N 37 XFA C24 C27 SING Y N 38 XFA C30 C29 DOUB Y N 39 XFA C27 C28 DOUB Y N 40 XFA C29 C28 SING Y N 41 XFA C2 H1 SING N N 42 XFA C14 H2 SING N N 43 XFA C13 H3 SING N N 44 XFA C11 H4 SING N N 45 XFA C1 H5 SING N N 46 XFA C5 H6 SING N N 47 XFA C10 H7 SING N N 48 XFA C17 H8 SING N N 49 XFA C17 H9 SING N N 50 XFA C21 H10 SING N N 51 XFA C21 H11 SING N N 52 XFA C21 H12 SING N N 53 XFA C23 H13 SING N N 54 XFA C23 H14 SING N N 55 XFA C26 H15 SING N N 56 XFA C26 H16 SING N N 57 XFA C27 H17 SING N N 58 XFA C28 H18 SING N N 59 XFA C29 H19 SING N N 60 XFA C30 H20 SING N N 61 XFA C31 H21 SING N N 62 XFA C31 H22 SING N N 63 XFA N33 H23 SING N N 64 XFA C34 H24 SING N N 65 XFA C34 H25 SING N N 66 XFA C35 H26 SING N N 67 XFA C35 H27 SING N N 68 XFA N36 H28 SING N N 69 XFA C37 H30 SING N N 70 XFA C37 H31 SING N N 71 XFA C37 H32 SING N N 72 # 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 XFA SMILES ACDLabs 12.01 "c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O" XFA InChI InChI 1.03 "InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36)" XFA InChIKey InChI 1.03 AOQCCSFIEWPXMC-UHFFFAOYSA-N XFA SMILES_CANONICAL CACTVS 3.385 "CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4" XFA SMILES CACTVS 3.385 "CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4" XFA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl" XFA SMILES "OpenEye OEToolkits" 1.9.2 "CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl" # 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 XFA "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide" XFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[5-chloranyl-2-(4-chloranylphenoxy)phenyl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxidanylidene-ethyl]amino]-N-[2-(methylamino)ethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XFA "Create component" 2015-04-01 PDBJ XFA "Initial release" 2015-11-25 RCSB #