data_EGP
# 
_chem_comp.id                                    EGP 
_chem_comp.name                                  "N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H39 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-10 
_chem_comp.pdbx_modified_date                    2019-01-11 
_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                        573.752 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EGP 
_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        6C3L 
_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 
EGP N   N1  N 0 1 Y N N -20.717 3.700  2.166  -3.349 1.174  0.012  N   EGP 1  
EGP CA  C1  C 0 1 N N N -21.715 4.494  1.442  -3.421 2.554  0.500  CA  EGP 2  
EGP C   C2  C 0 1 N N N -20.986 5.789  1.050  -2.751 3.471  -0.490 C   EGP 3  
EGP O   O1  O 0 1 N N N -19.960 6.130  1.639  -2.261 3.017  -1.503 O   EGP 4  
EGP CAA C3  C 0 1 N N N -14.801 6.521  6.434  -8.206 -5.044 1.234  CAA EGP 5  
EGP CAD C4  C 0 1 Y N N -12.018 -1.378 1.721  9.688  0.163  -1.914 CAD EGP 6  
EGP CAE C5  C 0 1 Y N N -11.831 -1.176 0.362  8.619  0.989  -1.595 CAE EGP 7  
EGP CAF C6  C 0 1 Y N N -18.143 0.801  1.090  -0.512 -1.820 0.253  CAF EGP 8  
EGP CAG C7  C 0 1 Y N N -12.927 -0.565 2.389  9.846  -1.054 -1.287 CAG EGP 9  
EGP CAH C8  C 0 1 Y N N -12.563 -0.172 -0.265 7.704  0.609  -0.654 CAH EGP 10 
EGP CAI C9  C 0 1 Y N N -18.252 1.330  2.374  -1.712 -1.964 -0.382 CAI EGP 11 
EGP CAJ C10 C 0 1 Y N N -14.892 2.017  1.132  7.709  -2.482 1.263  CAJ EGP 12 
EGP CAK C11 C 0 1 Y N N -19.874 2.283  0.383  -1.056 0.455  0.840  CAK EGP 13 
EGP CAL C12 C 0 1 Y N N -20.417 3.841  3.457  -4.331 0.539  -0.702 CAL EGP 14 
EGP CAM C13 C 0 1 N N N -15.398 1.429  -2.232 4.607  -1.189 0.831  CAM EGP 15 
EGP CAN C14 C 0 1 N N N -20.872 7.877  -1.880 -1.055 6.590  -0.428 CAN EGP 16 
EGP CAO C15 C 0 1 N N N -22.645 6.363  -2.163 -2.231 6.265  1.638  CAO EGP 17 
EGP CAP C16 C 0 1 N N N -14.347 2.158  -1.365 5.819  -0.832 1.694  CAP EGP 18 
EGP CAQ C17 C 0 1 N N N -20.821 7.731  -0.381 -2.046 5.712  -1.202 CAQ EGP 19 
EGP CAR C18 C 0 1 N N N -22.721 6.043  -0.675 -3.282 5.370  0.971  CAR EGP 20 
EGP CAS C19 C 0 1 N N N -16.526 4.970  7.122  -6.982 -2.967 1.006  CAS EGP 21 
EGP CAT C20 C 0 1 N N N -16.302 5.579  4.812  -6.551 -4.799 -0.517 CAT EGP 22 
EGP CAU C21 C 0 1 N N N -17.335 3.743  6.728  -6.397 -1.984 -0.011 CAU EGP 23 
EGP CAV C22 C 0 1 N N N -17.099 4.355  4.416  -5.966 -3.815 -1.534 CAV EGP 24 
EGP CAX C23 C 0 1 N N N -18.796 2.774  5.074  -4.742 -1.738 -1.762 CAX EGP 25 
EGP CBC C24 C 0 1 N N N -17.790 0.790  -1.936 2.187  -0.916 0.901  CBC EGP 26 
EGP CBE C25 C 0 1 Y N N -18.954 1.290  0.065  -0.173 -0.610 0.857  CBE EGP 27 
EGP CBF C26 C 0 1 Y N N -14.226 1.577  0.066  7.076  -1.323 1.022  CBF EGP 28 
EGP CBG C27 C 0 1 Y N N -19.452 2.967  3.709  -3.948 -0.714 -0.991 CBG EGP 29 
EGP CBH C28 C 0 1 Y N N -13.601 0.388  1.740  8.930  -1.458 -0.322 CBH EGP 30 
EGP CBI C29 C 0 1 Y N N -13.419 0.581  0.429  7.846  -0.620 -0.006 CBI EGP 31 
EGP CBJ C30 C 0 1 Y N N -19.142 2.292  2.604  -2.613 -0.898 -0.415 CBJ EGP 32 
EGP CBK C31 C 0 1 Y N N -19.935 2.761  1.634  -2.283 0.323  0.199  CBK EGP 33 
EGP NAY N2  N 0 1 N N N -16.667 1.377  -1.493 3.385  -0.712 1.483  NAY EGP 34 
EGP NAZ N3  N 0 1 N N N -18.902 0.774  -1.179 1.063  -0.478 1.502  NAZ EGP 35 
EGP NBA N4  N 0 1 Y N N -14.507 1.274  2.170  8.814  -2.584 0.462  NBA EGP 36 
EGP NBL N5  N 0 1 N N N -15.570 5.324  6.060  -7.566 -4.113 0.295  NBL EGP 37 
EGP NBM N6  N 0 1 N N N -18.062 3.991  5.471  -5.382 -2.669 -0.823 NBM EGP 38 
EGP NBN N7  N 0 1 N N N -21.498 6.487  0.031  -2.695 4.796  -0.250 NBN EGP 39 
EGP OBB O2  O 0 1 N N N -22.224 7.721  -2.349 -1.728 7.196  0.678  OBB EGP 40 
EGP SAC S1  S 0 1 N N N -17.841 0.024  -3.500 2.092  -1.733 -0.601 SAC EGP 41 
EGP H1  H1  H 0 1 N N N -22.576 4.716  2.090  -4.465 2.845  0.615  H1  EGP 42 
EGP H2  H2  H 0 1 N N N -22.059 3.958  0.545  -2.915 2.626  1.462  H2  EGP 43 
EGP H3  H3  H 0 1 N N N -14.254 6.329  7.368  -7.452 -5.464 1.900  H3  EGP 44 
EGP H4  H4  H 0 1 N N N -14.086 6.762  5.633  -8.953 -4.510 1.822  H4  EGP 45 
EGP H5  H5  H 0 1 N N N -15.488 7.368  6.579  -8.689 -5.847 0.678  H5  EGP 46 
EGP H6  H6  H 0 1 N N N -11.472 -2.147 2.247  10.400 0.475  -2.663 H6  EGP 47 
EGP H7  H7  H 0 1 N N N -11.134 -1.783 -0.197 8.509  1.940  -2.095 H7  EGP 48 
EGP H8  H8  H 0 1 N N N -17.432 0.014  0.888  0.185  -2.645 0.277  H8  EGP 49 
EGP H9  H9  H 0 1 N N N -13.090 -0.706 3.447  10.679 -1.692 -1.546 H9  EGP 50 
EGP H10 H10 H 0 1 N N N -12.437 -0.000 -1.324 6.876  1.258  -0.411 H10 EGP 51 
EGP H11 H11 H 0 1 N N N -17.623 0.964  3.172  -1.963 -2.901 -0.858 H11 EGP 52 
EGP H12 H12 H 0 1 N N N -15.609 2.824  1.152  7.388  -3.228 1.974  H12 EGP 53 
EGP H13 H13 H 0 1 N N N -20.538 2.668  -0.376 -0.793 1.385  1.322  H13 EGP 54 
EGP H14 H14 H 0 1 N N N -20.869 4.528  4.157  -5.273 0.982  -0.989 H14 EGP 55 
EGP H15 H15 H 0 1 N N N -15.054 0.407  -2.449 4.705  -0.717 -0.147 H15 EGP 56 
EGP H16 H16 H 0 1 N N N -15.542 1.975  -3.176 4.555  -2.271 0.708  H16 EGP 57 
EGP H17 H17 H 0 1 N N N -20.236 7.107  -2.342 -0.233 5.975  -0.062 H17 EGP 58 
EGP H18 H18 H 0 1 N N N -20.503 8.874  -2.161 -0.664 7.365  -1.087 H18 EGP 59 
EGP H19 H19 H 0 1 N N N -23.637 6.223  -2.617 -2.688 6.807  2.467  H19 EGP 60 
EGP H20 H20 H 0 1 N N N -21.923 5.688  -2.645 -1.414 5.649  2.013  H20 EGP 61 
EGP H21 H21 H 0 1 N N N -13.368 2.075  -1.860 5.871  0.249  1.817  H21 EGP 62 
EGP H22 H22 H 0 1 N N N -14.631 3.218  -1.289 5.721  -1.305 2.671  H22 EGP 63 
EGP H23 H23 H 0 1 N N N -19.771 7.699  -0.054 -2.798 6.340  -1.679 H23 EGP 64 
EGP H24 H24 H 0 1 N N N -21.324 8.591  0.086  -1.513 5.137  -1.959 H24 EGP 65 
EGP H25 H25 H 0 1 N N N -23.592 6.556  -0.242 -3.568 4.569  1.652  H25 EGP 66 
EGP H26 H26 H 0 1 N N N -22.835 4.956  -0.547 -4.159 5.964  0.713  H26 EGP 67 
EGP H27 H27 H 0 1 N N N -15.974 4.756  8.049  -6.192 -3.316 1.671  H27 EGP 68 
EGP H28 H28 H 0 1 N N N -17.210 5.815  7.289  -7.756 -2.468 1.590  H28 EGP 69 
EGP H29 H29 H 0 1 N N N -15.586 5.821  4.013  -7.011 -5.635 -1.043 H29 EGP 70 
EGP H30 H30 H 0 1 N N N -16.987 6.427  4.959  -5.757 -5.169 0.131  H30 EGP 71 
EGP H31 H31 H 0 1 N N N -18.057 3.513  7.525  -7.192 -1.614 -0.659 H31 EGP 72 
EGP H32 H32 H 0 1 N N N -16.655 2.889  6.592  -5.938 -1.147 0.515  H32 EGP 73 
EGP H33 H33 H 0 1 N N N -17.647 4.567  3.486  -5.192 -4.313 -2.118 H33 EGP 74 
EGP H34 H34 H 0 1 N N N -16.410 3.514  4.252  -6.756 -3.466 -2.199 H34 EGP 75 
EGP H35 H35 H 0 1 N N N -19.573 2.560  5.822  -5.507 -1.235 -2.353 H35 EGP 76 
EGP H36 H36 H 0 1 N N N -18.094 1.929  5.022  -4.075 -2.290 -2.424 H36 EGP 77 
EGP H37 H37 H 0 1 N N N -16.696 1.811  -0.593 3.439  -0.250 2.334  H37 EGP 78 
EGP H38 H38 H 0 1 N N N -19.730 0.359  -1.557 1.110  -0.070 2.381  H38 EGP 79 
EGP H39 H39 H 0 1 N N N -14.839 1.364  3.109  9.431  -3.333 0.457  H39 EGP 80 
# 
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 
EGP SAC CBC DOUB N N 1  
EGP OBB CAO SING N N 2  
EGP OBB CAN SING N N 3  
EGP CAM NAY SING N N 4  
EGP CAM CAP SING N N 5  
EGP CAO CAR SING N N 6  
EGP CBC NAY SING N N 7  
EGP CBC NAZ SING N N 8  
EGP CAN CAQ SING N N 9  
EGP CAP CBF SING N N 10 
EGP NAZ CBE SING N N 11 
EGP CAR NBN SING N N 12 
EGP CAQ NBN SING N N 13 
EGP CAH CAE DOUB Y N 14 
EGP CAH CBI SING Y N 15 
EGP NBN C   SING N N 16 
EGP CBE CAK DOUB Y N 17 
EGP CBE CAF SING Y N 18 
EGP CBF CBI SING Y N 19 
EGP CBF CAJ DOUB Y N 20 
EGP CAE CAD SING Y N 21 
EGP CAK CBK SING Y N 22 
EGP CBI CBH DOUB Y N 23 
EGP C   CA  SING N N 24 
EGP C   O   DOUB N N 25 
EGP CAF CAI DOUB Y N 26 
EGP CAJ NBA SING Y N 27 
EGP CA  N   SING N N 28 
EGP CBK N   SING Y N 29 
EGP CBK CBJ DOUB Y N 30 
EGP CAD CAG DOUB Y N 31 
EGP CBH NBA SING Y N 32 
EGP CBH CAG SING Y N 33 
EGP N   CAL SING Y N 34 
EGP CAI CBJ SING Y N 35 
EGP CBJ CBG SING Y N 36 
EGP CAL CBG DOUB Y N 37 
EGP CBG CAX SING N N 38 
EGP CAV CAT SING N N 39 
EGP CAV NBM SING N N 40 
EGP CAT NBL SING N N 41 
EGP CAX NBM SING N N 42 
EGP NBM CAU SING N N 43 
EGP NBL CAA SING N N 44 
EGP NBL CAS SING N N 45 
EGP CAU CAS SING N N 46 
EGP CA  H1  SING N N 47 
EGP CA  H2  SING N N 48 
EGP CAA H3  SING N N 49 
EGP CAA H4  SING N N 50 
EGP CAA H5  SING N N 51 
EGP CAD H6  SING N N 52 
EGP CAE H7  SING N N 53 
EGP CAF H8  SING N N 54 
EGP CAG H9  SING N N 55 
EGP CAH H10 SING N N 56 
EGP CAI H11 SING N N 57 
EGP CAJ H12 SING N N 58 
EGP CAK H13 SING N N 59 
EGP CAL H14 SING N N 60 
EGP CAM H15 SING N N 61 
EGP CAM H16 SING N N 62 
EGP CAN H17 SING N N 63 
EGP CAN H18 SING N N 64 
EGP CAO H19 SING N N 65 
EGP CAO H20 SING N N 66 
EGP CAP H21 SING N N 67 
EGP CAP H22 SING N N 68 
EGP CAQ H23 SING N N 69 
EGP CAQ H24 SING N N 70 
EGP CAR H25 SING N N 71 
EGP CAR H26 SING N N 72 
EGP CAS H27 SING N N 73 
EGP CAS H28 SING N N 74 
EGP CAT H29 SING N N 75 
EGP CAT H30 SING N N 76 
EGP CAU H31 SING N N 77 
EGP CAU H32 SING N N 78 
EGP CAV H33 SING N N 79 
EGP CAV H34 SING N N 80 
EGP CAX H35 SING N N 81 
EGP CAX H36 SING N N 82 
EGP NAY H37 SING N N 83 
EGP NAZ H38 SING N N 84 
EGP NBA H39 SING N N 85 
# 
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 
EGP SMILES           ACDLabs              12.01 "n2(cc(CN1CCN(C)CC1)c3ccc(cc23)NC(NCCc4cnc5ccccc45)=S)CC(=O)N6CCOCC6"                                                                                                                                        
EGP InChI            InChI                1.03  "InChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)" 
EGP InChIKey         InChI                1.03  KSDJEFBPBCSCLA-UHFFFAOYSA-N                                                                                                                                                                                  
EGP SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[nH]c6ccccc56)ccc24"                                                                                                                                       
EGP SMILES           CACTVS               3.385 "CN1CCN(CC1)Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[nH]c6ccccc56)ccc24"                                                                                                                                       
EGP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)Cc2cn(c3c2ccc(c3)NC(=S)NCCc4c[nH]c5c4cccc5)CC(=O)N6CCOCC6"                                                                                                                                       
EGP SMILES           "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)Cc2cn(c3c2ccc(c3)NC(=S)NCCc4c[nH]c5c4cccc5)CC(=O)N6CCOCC6"                                                                                                                                       
# 
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 
EGP "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea"        
EGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-(1~{H}-indol-3-yl)ethyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-1-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indol-6-yl]thiourea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EGP "Create component" 2018-01-10 RCSB 
EGP "Initial release"  2019-01-16 RCSB 
# 
