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 #