data_F8J # _chem_comp.id F8J _chem_comp.name "2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 N7 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-15 _chem_comp.pdbx_modified_date 2019-03-15 _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 545.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F8J _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 6CQ1 _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 F8J N N1 N 0 1 Y N N -9.891 3.729 -1.903 -2.526 1.591 0.505 N F8J 1 F8J CA C1 C 0 1 N N N -8.789 4.420 -1.197 -1.663 2.548 1.201 CA F8J 2 F8J C C2 C 0 1 N N N -9.361 5.349 -0.115 -0.848 3.316 0.192 C F8J 3 F8J O O1 O 0 1 N N N -10.556 5.645 -0.099 -0.976 3.086 -0.992 O F8J 4 F8J CAA C3 C 0 1 N N N -8.540 8.153 1.468 -0.000 6.193 -0.889 CAA F8J 5 F8J CAB C4 C 0 1 N N N -8.062 6.351 3.133 2.097 5.513 0.286 CAB F8J 6 F8J CAC C5 C 0 1 N N N -15.906 6.736 -6.469 -9.116 -3.059 1.631 CAC F8J 7 F8J CAF C6 C 0 1 Y N N -18.859 -1.363 -1.546 8.929 0.427 1.779 CAF F8J 8 F8J CAG C7 C 0 1 Y N N -19.047 -1.083 -0.200 7.771 0.040 2.438 CAG F8J 9 F8J CAH C8 C 0 1 Y N N -12.665 0.941 -0.944 -2.000 -2.250 -0.927 CAH F8J 10 F8J CAI C9 C 0 1 Y N N -17.931 -0.608 -2.251 9.187 -0.007 0.497 CAI F8J 11 F8J CAJ C10 C 0 1 Y N N -18.294 -0.065 0.371 6.868 -0.785 1.827 CAJ F8J 12 F8J CAK C11 C 0 1 Y N N -12.523 1.545 -2.185 -3.169 -1.553 -1.040 CAK F8J 13 F8J CAL C12 C 0 1 Y N N -15.908 1.996 -1.134 7.108 -2.174 -1.525 CAL F8J 14 F8J CAM C13 C 0 1 Y N N -10.826 2.256 -0.185 -0.963 -0.392 0.209 CAM F8J 15 F8J CAN C14 C 0 1 Y N N -10.201 3.948 -3.180 -3.829 1.820 0.149 CAN F8J 16 F8J CAO C15 C 0 1 N N N -15.444 1.521 2.227 3.917 -1.808 -0.462 CAO F8J 17 F8J CAP C16 C 0 1 N N N -16.457 2.278 1.341 5.057 -2.778 -0.144 CAP F8J 18 F8J CAQ C17 C 0 1 N N N -14.587 5.748 -4.705 -6.881 -2.316 1.068 CAQ F8J 19 F8J CAR C18 C 0 1 N N N -13.997 5.357 -6.997 -8.783 -0.899 0.586 CAR F8J 20 F8J CAS C19 C 0 1 N N N -13.769 4.535 -4.287 -6.056 -1.566 0.019 CAS F8J 21 F8J CAT C20 C 0 1 N N N -13.167 4.148 -6.580 -7.959 -0.149 -0.463 CAT F8J 22 F8J CAV C21 C 0 1 N N N -11.922 3.077 -4.834 -5.723 0.593 -1.026 CAV F8J 23 F8J CBB C22 C 0 1 N N N -13.071 0.782 2.006 1.481 -1.797 -0.425 CBB F8J 24 F8J CBC C23 C 0 1 Y N N -11.814 1.314 0.090 -0.893 -1.675 -0.305 CBC F8J 25 F8J CBD C24 C 0 1 Y N N -16.592 1.629 -0.051 6.379 -2.102 -0.400 CBD F8J 26 F8J CBE C25 C 0 1 Y N N -11.234 3.166 -3.459 -4.328 0.744 -0.477 CBE F8J 27 F8J CBF C26 C 0 1 Y N N -17.235 0.361 -1.656 8.280 -0.842 -0.145 CBF F8J 28 F8J CBG C27 C 0 1 Y N N -17.417 0.629 -0.358 7.112 -1.242 0.531 CBG F8J 29 F8J CBH C28 C 0 1 Y N N -11.567 2.452 -2.385 -3.259 -0.258 -0.527 CBH F8J 30 F8J CBI C29 C 0 1 Y N N -10.729 2.809 -1.402 -2.147 0.329 0.105 CBI F8J 31 F8J CBJ C30 C 0 1 N N N -8.852 6.711 1.870 0.815 5.004 -0.375 CBJ F8J 32 F8J NAW N2 N 0 1 N N N -14.147 1.442 1.535 2.632 -2.465 -0.213 NAW F8J 33 F8J NAX N3 N 0 1 N N N -11.912 0.738 1.304 0.298 -2.402 -0.196 NAX F8J 34 F8J NAY N4 N 0 1 N N N -8.469 5.804 0.776 0.023 4.258 0.606 NAY F8J 35 F8J NAZ N5 N 0 1 Y N N -16.310 1.204 -2.127 8.250 -1.431 -1.389 NAZ F8J 36 F8J NBK N6 N 0 1 N N N -15.118 5.560 -6.066 -8.300 -2.283 0.687 NBK F8J 37 F8J NBL N7 N 0 1 N N N -12.643 4.308 -5.210 -6.540 -0.182 -0.082 NBL F8J 38 F8J SAE S1 S 0 1 N N N -13.147 0.017 3.520 1.520 -0.180 -0.986 SAE F8J 39 F8J H1 H1 H 0 1 N N N -8.133 3.673 -0.726 -2.277 3.241 1.776 H1 F8J 40 F8J H2 H2 H 0 1 N N N -8.210 5.014 -1.919 -0.994 2.011 1.875 H2 F8J 41 F8J H3 H3 H 0 1 N N N -8.826 8.832 2.285 -0.914 5.830 -1.360 H3 F8J 42 F8J H4 H4 H 0 1 N N N -7.463 8.253 1.268 -0.256 6.846 -0.055 H4 F8J 43 F8J H5 H5 H 0 1 N N N -9.107 8.412 0.561 0.589 6.748 -1.619 H5 F8J 44 F8J H6 H6 H 0 1 N N N -8.348 7.029 3.951 1.841 6.167 1.120 H6 F8J 45 F8J H7 H7 H 0 1 N N N -8.285 5.313 3.422 2.678 4.667 0.653 H7 F8J 46 F8J H8 H8 H 0 1 N N N -6.985 6.452 2.933 2.686 6.069 -0.443 H8 F8J 47 F8J H9 H9 H 0 1 N N N -16.740 6.877 -5.766 -10.151 -3.074 1.289 H9 F8J 48 F8J H10 H10 H 0 1 N N N -15.263 7.629 -6.459 -8.737 -4.079 1.687 H10 F8J 49 F8J H11 H11 H 0 1 N N N -16.303 6.581 -7.483 -9.066 -2.598 2.618 H11 F8J 50 F8J H12 H12 H 0 1 N N N -19.420 -2.147 -2.032 9.633 1.079 2.274 H12 F8J 51 F8J H13 H13 H 0 1 N N N -19.760 -1.642 0.388 7.581 0.393 3.441 H13 F8J 52 F8J H14 H14 H 0 1 N N N -13.426 0.192 -0.784 -1.932 -3.252 -1.323 H14 F8J 53 F8J H15 H15 H 0 1 N N N -17.770 -0.809 -3.300 10.092 0.300 -0.007 H15 F8J 54 F8J H16 H16 H 0 1 N N N -18.420 0.168 1.418 5.968 -1.082 2.346 H16 F8J 55 F8J H17 H17 H 0 1 N N N -13.190 1.279 -2.992 -4.022 -2.003 -1.526 H17 F8J 56 F8J H18 H18 H 0 1 N N N -15.171 2.783 -1.195 6.835 -2.735 -2.406 H18 F8J 57 F8J H19 H19 H 0 1 N N N -10.131 2.544 0.590 -0.101 0.048 0.689 H19 F8J 58 F8J H20 H20 H 0 1 N N N -9.707 4.630 -3.856 -4.373 2.732 0.344 H20 F8J 59 F8J H21 H21 H 0 1 N N N -15.319 2.056 3.180 4.003 -0.926 0.174 H21 F8J 60 F8J H22 H22 H 0 1 N N N -15.817 0.505 2.424 3.976 -1.508 -1.508 H22 F8J 61 F8J H23 H23 H 0 1 N N N -16.117 3.317 1.219 4.998 -3.078 0.902 H23 F8J 62 F8J H24 H24 H 0 1 N N N -17.440 2.269 1.835 4.970 -3.660 -0.780 H24 F8J 63 F8J H25 H25 H 0 1 N N N -13.947 6.642 -4.685 -6.543 -3.351 1.124 H25 F8J 64 F8J H26 H26 H 0 1 N N N -15.424 5.881 -4.004 -6.754 -1.839 2.040 H26 F8J 65 F8J H27 H27 H 0 1 N N N -13.358 6.253 -6.995 -8.678 -0.406 1.552 H27 F8J 66 F8J H28 H28 H 0 1 N N N -14.393 5.192 -8.010 -9.832 -0.901 0.290 H28 F8J 67 F8J H29 H29 H 0 1 N N N -14.418 3.647 -4.288 -5.007 -1.564 0.315 H29 F8J 68 F8J H30 H30 H 0 1 N N N -13.375 4.700 -3.274 -6.161 -2.060 -0.947 H30 F8J 69 F8J H31 H31 H 0 1 N N N -13.798 3.248 -6.620 -8.086 -0.627 -1.435 H31 F8J 70 F8J H32 H32 H 0 1 N N N -12.323 4.035 -7.276 -8.297 0.886 -0.519 H32 F8J 71 F8J H33 H33 H 0 1 N N N -12.641 2.245 -4.811 -6.167 1.579 -1.166 H33 F8J 72 F8J H34 H34 H 0 1 N N N -11.154 2.876 -5.596 -5.683 0.074 -1.983 H34 F8J 73 F8J H35 H35 H 0 1 N N N -9.928 6.617 2.078 1.070 4.351 -1.209 H35 F8J 74 F8J H36 H36 H 0 1 N N N -14.059 1.910 0.656 2.609 -3.382 0.105 H36 F8J 75 F8J H37 H37 H 0 1 N N N -11.118 0.271 1.693 0.273 -3.342 0.043 H37 F8J 76 F8J H38 H38 H 0 1 N N N -7.514 5.518 0.695 0.125 4.441 1.553 H38 F8J 77 F8J H39 H39 H 0 1 N N N -15.975 1.235 -3.069 8.936 -1.335 -2.068 H39 F8J 78 # # 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 F8J CAR CAT SING N N 1 F8J CAR NBK SING N N 2 F8J CAT NBL SING N N 3 F8J CAC NBK SING N N 4 F8J NBK CAQ SING N N 5 F8J NBL CAV SING N N 6 F8J NBL CAS SING N N 7 F8J CAV CBE SING N N 8 F8J CAQ CAS SING N N 9 F8J CBE CAN DOUB Y N 10 F8J CBE CBH SING Y N 11 F8J CAN N SING Y N 12 F8J CBH CAK DOUB Y N 13 F8J CBH CBI SING Y N 14 F8J CAI CBF DOUB Y N 15 F8J CAI CAF SING Y N 16 F8J CAK CAH SING Y N 17 F8J NAZ CBF SING Y N 18 F8J NAZ CAL SING Y N 19 F8J N CBI SING Y N 20 F8J N CA SING N N 21 F8J CBF CBG SING Y N 22 F8J CAF CAG DOUB Y N 23 F8J CBI CAM DOUB Y N 24 F8J CA C SING N N 25 F8J CAL CBD DOUB Y N 26 F8J CAH CBC DOUB Y N 27 F8J CBG CBD SING Y N 28 F8J CBG CAJ DOUB Y N 29 F8J CAG CAJ SING Y N 30 F8J CAM CBC SING Y N 31 F8J C O DOUB N N 32 F8J C NAY SING N N 33 F8J CBD CAP SING N N 34 F8J CBC NAX SING N N 35 F8J NAY CBJ SING N N 36 F8J NAX CBB SING N N 37 F8J CAP CAO SING N N 38 F8J CAA CBJ SING N N 39 F8J NAW CBB SING N N 40 F8J NAW CAO SING N N 41 F8J CBJ CAB SING N N 42 F8J CBB SAE DOUB N N 43 F8J CA H1 SING N N 44 F8J CA H2 SING N N 45 F8J CAA H3 SING N N 46 F8J CAA H4 SING N N 47 F8J CAA H5 SING N N 48 F8J CAB H6 SING N N 49 F8J CAB H7 SING N N 50 F8J CAB H8 SING N N 51 F8J CAC H9 SING N N 52 F8J CAC H10 SING N N 53 F8J CAC H11 SING N N 54 F8J CAF H12 SING N N 55 F8J CAG H13 SING N N 56 F8J CAH H14 SING N N 57 F8J CAI H15 SING N N 58 F8J CAJ H16 SING N N 59 F8J CAK H17 SING N N 60 F8J CAL H18 SING N N 61 F8J CAM H19 SING N N 62 F8J CAN H20 SING N N 63 F8J CAO H21 SING N N 64 F8J CAO H22 SING N N 65 F8J CAP H23 SING N N 66 F8J CAP H24 SING N N 67 F8J CAQ H25 SING N N 68 F8J CAQ H26 SING N N 69 F8J CAR H27 SING N N 70 F8J CAR H28 SING N N 71 F8J CAS H29 SING N N 72 F8J CAS H30 SING N N 73 F8J CAT H31 SING N N 74 F8J CAT H32 SING N N 75 F8J CAV H33 SING N N 76 F8J CAV H34 SING N N 77 F8J CBJ H35 SING N N 78 F8J NAW H36 SING N N 79 F8J NAX H37 SING N N 80 F8J NAY H38 SING N N 81 F8J NAZ H39 SING N N 82 # # 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 F8J SMILES ACDLabs 12.01 "n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C" F8J InChI InChI 1.03 "InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)" F8J InChIKey InChI 1.03 DCSGGGDRUYCRAM-UHFFFAOYSA-N F8J SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13" F8J SMILES CACTVS 3.385 "CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13" F8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C" F8J SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C" # # 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 F8J "SYSTEMATIC NAME" ACDLabs 12.01 "2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide" F8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[6-[2-(1~{H}-indol-3-yl)ethylcarbamothioylamino]-3-[(4-methylpiperazin-1-yl)methyl]indol-1-yl]-~{N}-propan-2-yl-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 F8J "Create component" 2018-03-15 RCSB F8J "Modify name" 2018-03-15 RCSB F8J "Initial release" 2019-03-20 RCSB ##