data_3F6
# 
_chem_comp.id                                    3F6 
_chem_comp.name                                  "2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole]" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H28 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-05 
_chem_comp.pdbx_modified_date                    2015-01-30 
_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                        472.584 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3F6 
_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        4U8C 
_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 
3F6 NAU N1  N 0 1 N N N 16.956 -1.981 18.760 9.843   0.005  0.017  NAU 3F6 1  
3F6 CAQ C1  C 0 1 N N N 16.790 -2.872 17.633 11.095  -0.710 0.313  CAQ 3F6 2  
3F6 CAM C2  C 0 1 N N N 15.829 -2.373 16.730 11.046  -2.050 -0.435 CAM 3F6 3  
3F6 CAO C3  C 0 1 N N N 14.636 -1.907 17.473 9.825   -2.833 0.053  CAO 3F6 4  
3F6 NAS N2  N 0 1 N N N 14.939 -0.936 18.503 8.632   -1.996 0.022  NAS 3F6 5  
3F6 CAY C4  C 0 1 N N N 16.098 -1.039 19.092 8.661   -0.704 0.015  CAY 3F6 6  
3F6 CBA C5  C 0 1 Y N N 16.468 -0.192 20.149 7.383   0.039  0.011  CBA 3F6 7  
3F6 CAI C6  C 0 1 Y N N 15.581 0.280  21.085 6.177   -0.656 0.015  CAI 3F6 8  
3F6 CAE C7  C 0 1 Y N N 17.778 0.200  20.356 7.391   1.440  0.009  CAE 3F6 9  
3F6 CAG C8  C 0 1 Y N N 18.107 1.030  21.405 6.221   2.137  0.006  CAG 3F6 10 
3F6 CBG C9  C 0 1 Y N N 17.179 1.448  22.272 4.997   1.453  0.005  CBG 3F6 11 
3F6 CAK C10 C 0 1 Y N N 17.203 2.243  23.361 3.647   1.880  0.002  CAK 3F6 12 
3F6 CBI C11 C 0 1 Y N N 15.956 1.069  22.114 4.980   0.044  0.012  CBI 3F6 13 
3F6 NAW N3  N 0 1 Y N N 15.246 1.614  23.077 3.658   -0.350 0.014  NAW 3F6 14 
3F6 CBE C12 C 0 1 Y N N 15.973 2.352  23.865 2.861   0.773  0.002  CBE 3F6 15 
3F6 CBC C13 C 0 1 Y N N 15.536 3.018  24.979 1.384   0.773  0.000  CBC 3F6 16 
3F6 CAB C14 C 0 1 Y N N 14.378 2.668  25.590 0.686   1.983  -0.002 CAB 3F6 17 
3F6 CAD C15 C 0 1 Y N N 13.914 3.308  26.729 -0.686  1.983  -0.004 CAD 3F6 18 
3F6 CAA C16 C 0 1 Y N N 16.176 4.083  25.610 0.686   -0.437 -0.004 CAA 3F6 19 
3F6 CAC C17 C 0 1 Y N N 15.722 4.744  26.769 -0.686  -0.437 -0.006 CAC 3F6 20 
3F6 CBD C18 C 0 1 Y N N 14.523 4.375  27.341 -1.384  0.773  -0.004 CBD 3F6 21 
3F6 CBF C19 C 0 1 Y N N 13.987 4.897  28.463 -2.861  0.773  -0.005 CBF 3F6 22 
3F6 CAL C20 C 0 1 Y N N 14.143 6.079  29.030 -3.647  1.880  -0.007 CAL 3F6 23 
3F6 NAX N4  N 0 1 Y N N 13.166 4.215  29.207 -3.658  -0.350 -0.010 NAX 3F6 24 
3F6 CBJ C21 C 0 1 Y N N 12.771 4.947  30.240 -4.980  0.044  -0.010 CBJ 3F6 25 
3F6 CAJ C22 C 0 1 Y N N 11.950 4.670  31.287 -6.177  -0.656 -0.014 CAJ 3F6 26 
3F6 CBH C23 C 0 1 Y N N 13.369 6.107  30.133 -4.997  1.453  -0.008 CBH 3F6 27 
3F6 CAH C24 C 0 1 Y N N 13.171 7.000  31.088 -6.221  2.137  -0.010 CAH 3F6 28 
3F6 CAF C25 C 0 1 Y N N 12.316 6.791  32.190 -7.391  1.440  -0.011 CAF 3F6 29 
3F6 CBB C26 C 0 1 Y N N 11.693 5.554  32.338 -7.383  0.039  -0.012 CBB 3F6 30 
3F6 CAZ C27 C 0 1 N N N 10.818 5.188  33.398 -8.661  -0.704 -0.017 CAZ 3F6 31 
3F6 NAT N5  N 0 1 N N N 11.068 4.175  34.227 -8.632  -1.996 -0.017 NAT 3F6 32 
3F6 CAP C28 C 0 1 N N N 10.137 3.668  35.329 -9.826  -2.834 -0.041 CAP 3F6 33 
3F6 CAN C29 C 0 1 N N N 8.989  4.529  35.415 -11.045 -2.047 0.444  CAN 3F6 34 
3F6 CAR C30 C 0 1 N N N 9.377  5.962  34.917 -11.095 -0.711 -0.311 CAR 3F6 35 
3F6 NAV N6  N 0 1 N N N 9.687  5.816  33.511 -9.843  0.005  -0.015 NAV 3F6 36 
3F6 H1  H1  H 0 1 N N N 17.775 -2.087 19.323 9.850   0.957  -0.170 H1  3F6 37 
3F6 H2  H2  H 0 1 N N N 16.463 -3.857 17.998 11.947  -0.123 -0.031 H2  3F6 38 
3F6 H3  H3  H 0 1 N N N 17.753 -2.976 17.112 11.175  -0.886 1.386  H3  3F6 39 
3F6 H4  H4  H 0 1 N N N 15.536 -3.171 16.032 10.960  -1.868 -1.507 H4  3F6 40 
3F6 H5  H5  H 0 1 N N N 16.260 -1.532 16.166 11.953  -2.618 -0.228 H5  3F6 41 
3F6 H6  H6  H 0 1 N N N 13.937 -1.449 16.757 9.674   -3.700 -0.591 H6  3F6 42 
3F6 H7  H7  H 0 1 N N N 14.158 -2.778 17.945 10.001  -3.172 1.074  H7  3F6 43 
3F6 H8  H8  H 0 1 N N N 14.540 0.009  20.994 6.174   -1.736 0.021  H8  3F6 44 
3F6 H9  H9  H 0 1 N N N 18.552 -0.148 19.688 8.331   1.971  0.010  H9  3F6 45 
3F6 H10 H10 H 0 1 N N N 19.132 1.348  21.529 6.235   3.217  0.004  H10 3F6 46 
3F6 H11 H11 H 0 1 N N N 18.085 2.719  23.764 3.303   2.904  0.000  H11 3F6 47 
3F6 H12 H12 H 0 1 N N N 14.262 1.477  23.191 3.341   -1.267 0.019  H12 3F6 48 
3F6 H13 H13 H 0 1 N N N 13.795 1.860  25.174 1.226   2.918  -0.003 H13 3F6 49 
3F6 H14 H14 H 0 1 N N N 13.000 2.937  27.170 -1.226  2.918  -0.006 H14 3F6 50 
3F6 H15 H15 H 0 1 N N N 17.100 4.432  25.173 1.226   -1.373 -0.007 H15 3F6 51 
3F6 H16 H16 H 0 1 N N N 16.311 5.536  27.207 -1.226  -1.373 -0.011 H16 3F6 52 
3F6 H17 H17 H 0 1 N N N 14.776 6.879  28.674 -3.303  2.904  -0.008 H17 3F6 53 
3F6 H18 H18 H 0 1 N N N 12.875 3.275  29.026 -3.341  -1.267 -0.014 H18 3F6 54 
3F6 H19 H19 H 0 1 N N N 11.465 3.705  31.308 -6.174  -1.736 -0.018 H19 3F6 55 
3F6 H20 H20 H 0 1 N N N 13.694 7.943  31.020 -6.235  3.217  -0.012 H20 3F6 56 
3F6 H21 H21 H 0 1 N N N 12.147 7.579  32.909 -8.331  1.971  -0.013 H21 3F6 57 
3F6 H22 H22 H 0 1 N N N 9.811  2.644  35.093 -10.002 -3.178 -1.060 H22 3F6 58 
3F6 H23 H23 H 0 1 N N N 10.671 3.670  36.291 -9.673  -3.696 0.607  H23 3F6 59 
3F6 H24 H24 H 0 1 N N N 8.648  4.583  36.459 -11.952 -2.617 0.242  H24 3F6 60 
3F6 H25 H25 H 0 1 N N N 8.181  4.128  34.786 -10.960 -1.863 1.515  H25 3F6 61 
3F6 H26 H26 H 0 1 N N N 10.254 6.335  35.467 -11.177 -0.894 -1.383 H26 3F6 62 
3F6 H27 H27 H 0 1 N N N 8.535  6.657  35.054 -11.947 -0.124 0.030  H27 3F6 63 
3F6 H28 H28 H 0 1 N N N 9.124  6.144  32.753 -9.849  0.956  0.174  H28 3F6 64 
# 
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 
3F6 CAM CAO SING N N 1  
3F6 CAM CAQ SING N N 2  
3F6 CAO NAS SING N N 3  
3F6 CAQ NAU SING N N 4  
3F6 NAS CAY DOUB N N 5  
3F6 NAU CAY SING N N 6  
3F6 CAY CBA SING N N 7  
3F6 CBA CAE DOUB Y N 8  
3F6 CBA CAI SING Y N 9  
3F6 CAE CAG SING Y N 10 
3F6 CAI CBI DOUB Y N 11 
3F6 CAG CBG DOUB Y N 12 
3F6 CBI CBG SING Y N 13 
3F6 CBI NAW SING Y N 14 
3F6 CBG CAK SING Y N 15 
3F6 NAW CBE SING Y N 16 
3F6 CAK CBE DOUB Y N 17 
3F6 CBE CBC SING N N 18 
3F6 CBC CAB DOUB Y N 19 
3F6 CBC CAA SING Y N 20 
3F6 CAB CAD SING Y N 21 
3F6 CAA CAC DOUB Y N 22 
3F6 CAD CBD DOUB Y N 23 
3F6 CAC CBD SING Y N 24 
3F6 CBD CBF SING N N 25 
3F6 CBF CAL DOUB Y N 26 
3F6 CBF NAX SING Y N 27 
3F6 CAL CBH SING Y N 28 
3F6 NAX CBJ SING Y N 29 
3F6 CBH CBJ DOUB Y N 30 
3F6 CBH CAH SING Y N 31 
3F6 CBJ CAJ SING Y N 32 
3F6 CAH CAF DOUB Y N 33 
3F6 CAJ CBB DOUB Y N 34 
3F6 CAF CBB SING Y N 35 
3F6 CBB CAZ SING N N 36 
3F6 CAZ NAV SING N N 37 
3F6 CAZ NAT DOUB N N 38 
3F6 NAV CAR SING N N 39 
3F6 NAT CAP SING N N 40 
3F6 CAR CAN SING N N 41 
3F6 CAP CAN SING N N 42 
3F6 NAU H1  SING N N 43 
3F6 CAQ H2  SING N N 44 
3F6 CAQ H3  SING N N 45 
3F6 CAM H4  SING N N 46 
3F6 CAM H5  SING N N 47 
3F6 CAO H6  SING N N 48 
3F6 CAO H7  SING N N 49 
3F6 CAI H8  SING N N 50 
3F6 CAE H9  SING N N 51 
3F6 CAG H10 SING N N 52 
3F6 CAK H11 SING N N 53 
3F6 NAW H12 SING N N 54 
3F6 CAB H13 SING N N 55 
3F6 CAD H14 SING N N 56 
3F6 CAA H15 SING N N 57 
3F6 CAC H16 SING N N 58 
3F6 CAL H17 SING N N 59 
3F6 NAX H18 SING N N 60 
3F6 CAJ H19 SING N N 61 
3F6 CAH H20 SING N N 62 
3F6 CAF H21 SING N N 63 
3F6 CAP H22 SING N N 64 
3F6 CAP H23 SING N N 65 
3F6 CAN H24 SING N N 66 
3F6 CAN H25 SING N N 67 
3F6 CAR H26 SING N N 68 
3F6 CAR H27 SING N N 69 
3F6 NAV H28 SING N N 70 
# 
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 
3F6 SMILES           ACDLabs              12.01 "N7=C(c1cc6c(cc1)cc(c5ccc(c4cc3ccc(C2=NCCCN2)cc3n4)cc5)n6)NCCC7"                                                                                                                              
3F6 InChI            InChI                1.03  "InChI=1S/C30H28N6/c1-11-31-29(32-12-1)23-9-7-21-15-25(35-27(21)17-23)19-3-5-20(6-4-19)26-16-22-8-10-24(18-28(22)36-26)30-33-13-2-14-34-30/h3-10,15-18,35-36H,1-2,11-14H2,(H,31,32)(H,33,34)" 
3F6 InChIKey         InChI                1.03  CYZKZDNPVSMEPI-UHFFFAOYSA-N                                                                                                                                                                   
3F6 SMILES_CANONICAL CACTVS               3.385 "C1CNC(=NC1)c2ccc3cc([nH]c3c2)c4ccc(cc4)c5[nH]c6cc(ccc6c5)C7=NCCCN7"                                                                                                                          
3F6 SMILES           CACTVS               3.385 "C1CNC(=NC1)c2ccc3cc([nH]c3c2)c4ccc(cc4)c5[nH]c6cc(ccc6c5)C7=NCCCN7"                                                                                                                          
3F6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2cc3ccc(cc3[nH]2)C4=NCCCN4)c5cc6ccc(cc6[nH]5)C7=NCCCN7"                                                                                                                            
3F6 SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2cc3ccc(cc3[nH]2)C4=NCCCN4)c5cc6ccc(cc6[nH]5)C7=NCCCN7"                                                                                                                            
# 
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 
3F6 "SYSTEMATIC NAME" ACDLabs              12.01 "2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole]"                                        
3F6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-1H-indole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3F6 "Create component"  2014-08-05 RCSB 
3F6 "Modify descriptor" 2014-09-05 RCSB 
3F6 "Initial release"   2015-02-04 RCSB 
# 
