data_3F2 # _chem_comp.id 3F2 _chem_comp.name "N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H28 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BPH-1358 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 528.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4U8B _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 3F2 NAY N1 N 0 1 N N N 10.073 4.329 31.272 -11.163 0.578 -1.211 NAY 3F2 1 3F2 CAU C1 C 0 1 N N N 8.606 4.222 31.502 -11.533 1.724 -2.059 CAU 3F2 2 3F2 CAS C2 C 0 1 N N N 8.510 4.570 32.988 -10.174 2.371 -2.391 CAS 3F2 3 3F2 NAW N2 N 0 1 N N N 9.402 5.722 32.946 -9.195 1.523 -1.698 NAW 3F2 4 3F2 CBE C3 C 0 1 N N N 10.262 5.505 31.919 -9.799 0.565 -1.075 CBE 3F2 5 3F2 CBK C4 C 0 1 Y N N 11.095 6.401 31.477 -9.079 -0.458 -0.282 CBK 3F2 6 3F2 CAQ C5 C 0 1 Y N N 11.874 6.083 30.363 -7.690 -0.412 -0.178 CAQ 3F2 7 3F2 CAG C6 C 0 1 Y N N 11.130 7.649 32.036 -9.790 -1.467 0.367 CAG 3F2 8 3F2 CAC C7 C 0 1 Y N N 12.004 8.564 31.474 -9.118 -2.419 1.106 CAC 3F2 9 3F2 CAE C8 C 0 1 Y N N 12.812 8.220 30.402 -7.740 -2.378 1.205 CAE 3F2 10 3F2 CBG C9 C 0 1 Y N N 12.756 6.966 29.821 -7.023 -1.373 0.566 CBG 3F2 11 3F2 NBA N3 N 0 1 N N N 13.536 6.617 28.819 -5.629 -1.331 0.674 NBA 3F2 12 3F2 CBC C10 C 0 1 N N N 13.340 5.431 28.313 -4.989 -0.145 0.682 CBC 3F2 13 3F2 OAA O1 O 0 1 N N N 12.351 4.770 28.570 -5.627 0.890 0.691 OAA 3F2 14 3F2 CBI C11 C 0 1 Y N N 14.122 4.963 27.283 -3.513 -0.103 0.682 CBI 3F2 15 3F2 CAJ C12 C 0 1 Y N N 15.434 5.211 26.909 -2.849 1.126 0.691 CAJ 3F2 16 3F2 CAN C13 C 0 1 Y N N 15.972 4.586 25.793 -1.472 1.165 0.691 CAN 3F2 17 3F2 CAI C14 C 0 1 Y N N 13.404 4.085 26.600 -2.779 -1.292 0.678 CAI 3F2 18 3F2 CAM C15 C 0 1 Y N N 13.962 3.485 25.549 -1.403 -1.251 0.678 CAM 3F2 19 3F2 CBM C16 C 0 1 Y N N 15.202 3.703 25.119 -0.741 -0.023 0.682 CBM 3F2 20 3F2 CBN C17 C 0 1 Y N N 15.464 2.939 24.013 0.741 0.020 0.682 CBN 3F2 21 3F2 CAP C18 C 0 1 Y N N 14.391 2.217 23.579 1.403 1.248 0.685 CAP 3F2 22 3F2 CAL C19 C 0 1 Y N N 14.410 1.402 22.451 2.779 1.289 0.685 CAL 3F2 23 3F2 CAO C20 C 0 1 Y N N 16.622 2.818 23.321 1.473 -1.168 0.683 CAO 3F2 24 3F2 CAK C21 C 0 1 Y N N 16.638 1.932 22.208 2.849 -1.130 0.684 CAK 3F2 25 3F2 CBJ C22 C 0 1 Y N N 15.566 1.225 21.765 3.513 0.100 0.682 CBJ 3F2 26 3F2 CBD C23 C 0 1 N N N 15.639 0.439 20.666 4.989 0.142 0.683 CBD 3F2 27 3F2 OAB O2 O 0 1 N N N 16.763 0.243 20.282 5.627 -0.893 0.685 OAB 3F2 28 3F2 NBB N4 N 0 1 N N N 14.463 0.029 20.013 5.629 1.328 0.680 NBB 3F2 29 3F2 CBH C24 C 0 1 Y N N 14.565 -0.772 19.000 7.023 1.371 0.572 CBH 3F2 30 3F2 CAR C25 C 0 1 Y N N 13.621 -1.286 18.137 7.690 0.414 -0.178 CAR 3F2 31 3F2 CAF C26 C 0 1 Y N N 15.829 -1.200 18.781 7.740 2.375 1.213 CAF 3F2 32 3F2 CAD C27 C 0 1 Y N N 16.242 -2.048 17.857 9.117 2.421 1.109 CAD 3F2 33 3F2 CAH C28 C 0 1 Y N N 15.314 -2.514 17.021 9.790 1.469 0.368 CAH 3F2 34 3F2 CBL C29 C 0 1 Y N N 14.049 -2.157 17.151 9.079 0.461 -0.282 CBL 3F2 35 3F2 CBF C30 C 0 1 N N N 13.303 -2.743 16.245 9.799 -0.561 -1.077 CBF 3F2 36 3F2 NAX N5 N 0 1 N N N 12.005 -2.957 16.398 11.163 -0.573 -1.214 NAX 3F2 37 3F2 CAT C31 C 0 1 N N N 11.441 -3.670 15.498 11.533 -1.718 -2.063 CAT 3F2 38 3F2 CAV C32 C 0 1 N N N 12.638 -3.919 14.495 10.174 -2.365 -2.395 CAV 3F2 39 3F2 NAZ N6 N 0 1 N N N 13.807 -3.362 15.191 9.196 -1.521 -1.696 NAZ 3F2 40 3F2 H1 H1 H 0 1 N N N 10.713 3.727 30.794 -11.779 -0.056 -0.814 H1 3F2 41 3F2 H3 H3 H 0 1 N N N 8.048 4.940 30.883 -12.030 1.386 -2.967 H3 3F2 42 3F2 H4 H4 H 0 1 N N N 8.240 3.204 31.302 -12.166 2.421 -1.509 H4 3F2 43 3F2 H5 H5 H 0 1 N N N 7.488 4.838 33.294 -9.997 2.358 -3.467 H5 3F2 44 3F2 H6 H6 H 0 1 N N N 8.888 3.766 33.636 -10.134 3.392 -2.012 H6 3F2 45 3F2 H10 H10 H 0 1 N N N 11.773 5.105 29.917 -7.135 0.369 -0.676 H10 3F2 46 3F2 H11 H11 H 0 1 N N N 10.504 7.909 32.877 -10.867 -1.503 0.293 H11 3F2 47 3F2 H12 H12 H 0 1 N N N 12.057 9.564 31.878 -9.670 -3.200 1.609 H12 3F2 48 3F2 H13 H13 H 0 1 N N N 13.504 8.951 30.010 -7.219 -3.125 1.785 H13 3F2 49 3F2 H14 H14 H 0 1 N N N 14.242 7.230 28.464 -5.123 -2.156 0.742 H14 3F2 50 3F2 H15 H15 H 0 1 N N N 16.039 5.893 27.488 -3.415 2.046 0.698 H15 3F2 51 3F2 H16 H16 H 0 1 N N N 16.981 4.800 25.471 -0.959 2.115 0.698 H16 3F2 52 3F2 H17 H17 H 0 1 N N N 12.388 3.860 26.888 -3.291 -2.243 0.675 H17 3F2 53 3F2 H18 H18 H 0 1 N N N 13.363 2.769 25.006 -0.836 -2.170 0.675 H18 3F2 54 3F2 H19 H19 H 0 1 N N N 13.473 2.282 24.144 0.836 2.167 0.688 H19 3F2 55 3F2 H20 H20 H 0 1 N N N 13.506 0.911 22.123 3.292 2.239 0.687 H20 3F2 56 3F2 H21 H21 H 0 1 N N N 17.503 3.375 23.604 0.959 -2.118 0.685 H21 3F2 57 3F2 H22 H22 H 0 1 N N N 17.571 1.813 21.676 3.415 -2.049 0.686 H22 3F2 58 3F2 H23 H23 H 0 1 N N N 13.568 0.349 20.324 5.123 2.153 0.753 H23 3F2 59 3F2 H24 H24 H 0 1 N N N 12.579 -1.017 18.228 7.135 -0.365 -0.679 H24 3F2 60 3F2 H25 H25 H 0 1 N N N 16.588 -0.802 19.438 7.219 3.122 1.793 H25 3F2 61 3F2 H26 H26 H 0 1 N N N 17.277 -2.348 17.782 9.669 3.203 1.608 H26 3F2 62 3F2 H27 H27 H 0 1 N N N 15.600 -3.191 16.229 10.866 1.508 0.289 H27 3F2 63 3F2 H28 H28 H 0 1 N N N 11.495 -2.583 17.173 11.779 0.064 -0.819 H28 3F2 64 3F2 H29 H29 H 0 1 N N N 10.617 -3.126 15.013 12.029 -1.378 -2.972 H29 3F2 65 3F2 H30 H30 H 0 1 N N N 12.465 -3.397 13.542 9.991 -2.352 -3.470 H30 3F2 66 3F2 H2 H2 H 0 1 N N N 11.062 -4.615 15.914 12.169 -2.413 -1.515 H2 3F2 67 3F2 H7 H7 H 0 1 N N N 12.772 -4.994 14.305 10.140 -3.386 -2.013 H7 3F2 68 # # 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 3F2 CAV NAZ SING N N 1 3F2 CAV CAT SING N N 2 3F2 NAZ CBF DOUB N N 3 3F2 CAT NAX SING N N 4 3F2 CBF NAX SING N N 5 3F2 CBF CBL SING N N 6 3F2 CAH CBL DOUB Y N 7 3F2 CAH CAD SING Y N 8 3F2 CBL CAR SING Y N 9 3F2 CAD CAF DOUB Y N 10 3F2 CAR CBH DOUB Y N 11 3F2 CAF CBH SING Y N 12 3F2 CBH NBB SING N N 13 3F2 NBB CBD SING N N 14 3F2 OAB CBD DOUB N N 15 3F2 CBD CBJ SING N N 16 3F2 CBJ CAK DOUB Y N 17 3F2 CBJ CAL SING Y N 18 3F2 CAK CAO SING Y N 19 3F2 CAL CAP DOUB Y N 20 3F2 CAO CBN DOUB Y N 21 3F2 CAP CBN SING Y N 22 3F2 CBN CBM SING N N 23 3F2 CBM CAM DOUB Y N 24 3F2 CBM CAN SING Y N 25 3F2 CAM CAI SING Y N 26 3F2 CAN CAJ DOUB Y N 27 3F2 CAI CBI DOUB Y N 28 3F2 CAJ CBI SING Y N 29 3F2 CBI CBC SING N N 30 3F2 CBC OAA DOUB N N 31 3F2 CBC NBA SING N N 32 3F2 NBA CBG SING N N 33 3F2 CBG CAQ DOUB Y N 34 3F2 CBG CAE SING Y N 35 3F2 CAQ CBK SING Y N 36 3F2 CAE CAC DOUB Y N 37 3F2 NAY CAU SING N N 38 3F2 NAY CBE SING N N 39 3F2 CAC CAG SING Y N 40 3F2 CBK CBE SING N N 41 3F2 CBK CAG DOUB Y N 42 3F2 CAU CAS SING N N 43 3F2 CBE NAW DOUB N N 44 3F2 NAW CAS SING N N 45 3F2 NAY H1 SING N N 46 3F2 CAU H3 SING N N 47 3F2 CAU H4 SING N N 48 3F2 CAS H5 SING N N 49 3F2 CAS H6 SING N N 50 3F2 CAQ H10 SING N N 51 3F2 CAG H11 SING N N 52 3F2 CAC H12 SING N N 53 3F2 CAE H13 SING N N 54 3F2 NBA H14 SING N N 55 3F2 CAJ H15 SING N N 56 3F2 CAN H16 SING N N 57 3F2 CAI H17 SING N N 58 3F2 CAM H18 SING N N 59 3F2 CAP H19 SING N N 60 3F2 CAL H20 SING N N 61 3F2 CAO H21 SING N N 62 3F2 CAK H22 SING N N 63 3F2 NBB H23 SING N N 64 3F2 CAR H24 SING N N 65 3F2 CAF H25 SING N N 66 3F2 CAD H26 SING N N 67 3F2 CAH H27 SING N N 68 3F2 NAX H28 SING N N 69 3F2 CAT H29 SING N N 70 3F2 CAV H30 SING N N 71 3F2 CAT H2 SING N N 72 3F2 CAV H7 SING N N 73 # # 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 3F2 SMILES ACDLabs 12.01 "O=C(Nc2cc(C1=NCCN1)ccc2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCN6" 3F2 InChI InChI 1.03 "InChI=1S/C32H28N6O2/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)" 3F2 InChIKey InChI 1.03 HOYOJUMMRGKESB-UHFFFAOYSA-N 3F2 SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1cccc(c1)C2=NCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCN6" 3F2 SMILES CACTVS 3.385 "O=C(Nc1cccc(c1)C2=NCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCN6" 3F2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)Nc4cccc(c4)C5=NCCN5)C6=NCCN6" 3F2 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)Nc4cccc(c4)C5=NCCN5)C6=NCCN6" # # 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 3F2 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide" 3F2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3F2 "Create component" 2014-08-05 RCSB 3F2 "Modify descriptor" 2014-09-05 RCSB 3F2 "Other modification" 2014-10-10 RCSB 3F2 "Initial release" 2015-02-04 RCSB 3F2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3F2 _pdbx_chem_comp_synonyms.name BPH-1358 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##