data_3EZ # _chem_comp.id 3EZ _chem_comp.name "N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H32 N6 O2" _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 556.657 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3EZ _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 4U8A _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 3EZ NBA N1 N 0 1 N N N 15.011 -3.146 13.291 11.303 0.599 0.232 NBA 3EZ 1 3EZ CAW C1 C 0 1 N N N 14.590 -4.272 12.466 12.073 1.774 0.669 CAW 3EZ 2 3EZ CAS C2 C 0 1 N N N 15.640 -4.493 11.428 11.461 2.257 1.993 CAS 3EZ 3 3EZ CAU C3 C 0 1 N N N 17.061 -4.303 12.063 9.992 2.610 1.747 CAU 3EZ 4 3EZ NAY N2 N 0 1 N N N 17.100 -3.946 13.518 9.316 1.528 1.040 NAY 3EZ 5 3EZ CBG C4 C 0 1 N N N 16.041 -3.410 14.068 9.931 0.627 0.348 CBG 3EZ 6 3EZ CBM C5 C 0 1 Y N N 15.860 -2.994 15.400 9.133 -0.407 -0.349 CBM 3EZ 7 3EZ CAQ C6 C 0 1 Y N N 16.782 -2.467 16.321 7.742 -0.400 -0.253 CAQ 3EZ 8 3EZ CAG C7 C 0 1 Y N N 14.538 -3.044 15.752 9.770 -1.389 -1.108 CAG 3EZ 9 3EZ CAC C8 C 0 1 Y N N 14.141 -2.609 16.979 9.024 -2.352 -1.757 CAC 3EZ 10 3EZ CAE C9 C 0 1 Y N N 15.098 -2.149 17.811 7.646 -2.349 -1.658 CAE 3EZ 11 3EZ CBI C10 C 0 1 Y N N 16.413 -2.052 17.578 7.002 -1.372 -0.908 CBI 3EZ 12 3EZ NBC N3 N 0 1 N N N 17.183 -1.483 18.532 5.606 -1.369 -0.815 NBC 3EZ 13 3EZ CBE C11 C 0 1 N N N 16.521 -0.533 19.265 4.940 -0.201 -0.716 CBE 3EZ 14 3EZ OAA O1 O 0 1 N N N 15.322 -0.349 19.173 5.542 0.851 -0.802 OAA 3EZ 15 3EZ CBK C12 C 0 1 Y N N 17.093 0.263 20.281 3.478 -0.201 -0.504 CBK 3EZ 16 3EZ CAJ C13 C 0 1 Y N N 18.367 0.688 20.639 2.787 1.009 -0.402 CAJ 3EZ 17 3EZ CAN C14 C 0 1 Y N N 18.484 1.558 21.764 1.424 1.008 -0.205 CAN 3EZ 18 3EZ CAI C15 C 0 1 Y N N 16.086 0.733 21.031 2.785 -1.411 -0.411 CAI 3EZ 19 3EZ CAM C16 C 0 1 Y N N 16.189 1.509 22.067 1.422 -1.409 -0.214 CAM 3EZ 20 3EZ CBO C17 C 0 1 Y N N 17.353 1.945 22.472 0.734 -0.200 -0.106 CBO 3EZ 21 3EZ CBP C18 C 0 1 Y N N 17.077 2.749 23.576 -0.733 -0.200 0.108 CBP 3EZ 22 3EZ CAP C19 C 0 1 Y N N 17.829 3.729 24.161 -1.423 1.009 0.204 CAP 3EZ 23 3EZ CAL C20 C 0 1 Y N N 17.248 4.407 25.237 -2.786 1.010 0.403 CAL 3EZ 24 3EZ CAO C21 C 0 1 Y N N 15.812 2.534 24.083 -1.424 -1.408 0.206 CAO 3EZ 25 3EZ CAK C22 C 0 1 Y N N 15.233 3.185 25.136 -2.786 -1.409 0.404 CAK 3EZ 26 3EZ CBL C23 C 0 1 Y N N 15.970 4.127 25.723 -3.477 -0.199 0.507 CBL 3EZ 27 3EZ CBF C24 C 0 1 N N N 15.476 4.832 26.773 -4.939 -0.198 0.720 CBF 3EZ 28 3EZ OAB O2 O 0 1 N N N 16.133 5.796 27.102 -5.541 0.855 0.805 OAB 3EZ 29 3EZ NBD N4 N 0 1 N N N 14.349 4.436 27.400 -5.606 -1.365 0.820 NBD 3EZ 30 3EZ CBJ C25 C 0 1 Y N N 13.918 5.218 28.400 -7.001 -1.368 0.914 CBJ 3EZ 31 3EZ CAR C26 C 0 1 Y N N 12.891 4.881 29.263 -7.742 -0.397 0.258 CAR 3EZ 32 3EZ CAF C27 C 0 1 Y N N 14.486 6.466 28.554 -7.646 -2.346 1.662 CAF 3EZ 33 3EZ CAD C28 C 0 1 Y N N 14.112 7.348 29.538 -9.025 -2.353 1.757 CAD 3EZ 34 3EZ CAH C29 C 0 1 Y N N 13.110 6.987 30.393 -9.770 -1.387 1.110 CAH 3EZ 35 3EZ CBN C30 C 0 1 Y N N 12.512 5.774 30.253 -9.132 -0.404 0.354 CBN 3EZ 36 3EZ CBH C31 C 0 1 N N N 11.492 5.542 31.155 -9.930 0.630 -0.344 CBH 3EZ 37 3EZ NAZ N5 N 0 1 N N N 10.857 4.382 31.344 -9.316 1.530 -1.038 NAZ 3EZ 38 3EZ CAV C32 C 0 1 N N N 9.674 4.259 32.202 -9.992 2.607 -1.751 CAV 3EZ 39 3EZ CAT C33 C 0 1 N N N 9.444 5.380 33.191 -11.459 2.249 -2.000 CAT 3EZ 40 3EZ CAX C34 C 0 1 N N N 10.521 6.469 33.109 -12.075 1.770 -0.677 CAX 3EZ 41 3EZ NBB N6 N 0 1 N N N 11.104 6.666 31.777 -11.304 0.596 -0.236 NBB 3EZ 42 3EZ H1 H1 H 0 1 N N N 14.559 -2.254 13.269 11.753 -0.178 -0.135 H1 3EZ 43 3EZ H2 H2 H 0 1 N N N 13.628 -4.044 11.983 13.116 1.497 0.823 H2 3EZ 44 3EZ H3 H3 H 0 1 N N N 14.483 -5.173 13.088 12.005 2.562 -0.081 H3 3EZ 45 3EZ H4 H4 H 0 1 N N N 15.505 -3.768 10.611 11.527 1.464 2.738 H4 3EZ 46 3EZ H5 H5 H 0 1 N N N 15.551 -5.515 11.030 11.995 3.139 2.343 H5 3EZ 47 3EZ H6 H6 H 0 1 N N N 17.613 -5.246 11.935 9.498 2.779 2.703 H6 3EZ 48 3EZ H7 H7 H 0 1 N N N 17.571 -3.501 11.508 9.936 3.519 1.148 H7 3EZ 49 3EZ H8 H8 H 0 1 N N N 17.819 -2.385 16.030 7.244 0.360 0.330 H8 3EZ 50 3EZ H9 H9 H 0 1 N N N 13.809 -3.429 15.055 10.847 -1.395 -1.188 H9 3EZ 51 3EZ H10 H10 H 0 1 N N N 13.102 -2.631 17.274 9.520 -3.111 -2.344 H10 3EZ 52 3EZ H11 H11 H 0 1 N N N 14.763 -1.819 18.783 7.068 -3.105 -2.168 H11 3EZ 53 3EZ H12 H12 H 0 1 N N N 18.139 -1.730 18.687 5.118 -2.207 -0.821 H12 3EZ 54 3EZ H13 H13 H 0 1 N N N 19.238 0.371 20.085 3.321 1.944 -0.477 H13 3EZ 55 3EZ H14 H14 H 0 1 N N N 19.456 1.917 22.067 0.890 1.943 -0.125 H14 3EZ 56 3EZ H15 H15 H 0 1 N N N 15.088 0.436 20.744 3.317 -2.346 -0.494 H15 3EZ 57 3EZ H16 H16 H 0 1 N N N 15.298 1.799 22.603 0.886 -2.344 -0.142 H16 3EZ 58 3EZ H17 H17 H 0 1 N N N 18.822 3.968 23.810 -0.889 1.944 0.124 H17 3EZ 59 3EZ H18 H18 H 0 1 N N N 17.818 5.188 25.717 -3.320 1.946 0.478 H18 3EZ 60 3EZ H19 H19 H 0 1 N N N 15.218 1.773 23.598 -0.889 -2.343 0.127 H19 3EZ 61 3EZ H20 H20 H 0 1 N N N 14.234 2.949 25.473 -3.321 -2.344 0.479 H20 3EZ 62 3EZ H21 H21 H 0 1 N N N 13.862 3.604 27.133 -5.118 -2.204 0.827 H21 3EZ 63 3EZ H22 H22 H 0 1 N N N 12.389 3.930 29.166 -7.244 0.362 -0.327 H22 3EZ 64 3EZ H23 H23 H 0 1 N N N 15.264 6.764 27.866 -7.068 -3.104 2.169 H23 3EZ 65 3EZ H24 H24 H 0 1 N N N 14.600 8.307 29.634 -9.521 -3.116 2.338 H24 3EZ 66 3EZ H25 H25 H 0 1 N N N 12.795 7.661 31.176 -10.847 -1.396 1.186 H25 3EZ 67 3EZ H26 H26 H 0 1 N N N 8.791 4.202 31.549 -9.941 3.519 -1.156 H26 3EZ 68 3EZ H27 H27 H 0 1 N N N 9.769 3.323 32.772 -9.495 2.773 -2.707 H27 3EZ 69 3EZ H28 H28 H 0 1 N N N 8.465 5.837 32.985 -11.995 3.129 -2.357 H28 3EZ 70 3EZ H29 H29 H 0 1 N N N 9.445 4.959 34.207 -11.521 1.456 -2.745 H29 3EZ 71 3EZ H30 H30 H 0 1 N N N 11.333 6.199 33.800 -12.011 2.562 0.070 H30 3EZ 72 3EZ H31 H31 H 0 1 N N N 10.070 7.420 33.428 -13.117 1.491 -0.832 H31 3EZ 73 3EZ H32 H32 H 0 1 N N N 11.205 7.571 31.363 -11.752 -0.184 0.126 H32 3EZ 74 # 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 3EZ CAS CAU SING N N 1 3EZ CAS CAW SING N N 2 3EZ CAU NAY SING N N 3 3EZ CAW NBA SING N N 4 3EZ NBA CBG SING N N 5 3EZ NAY CBG DOUB N N 6 3EZ CBG CBM SING N N 7 3EZ CBM CAG DOUB Y N 8 3EZ CBM CAQ SING Y N 9 3EZ CAG CAC SING Y N 10 3EZ CAQ CBI DOUB Y N 11 3EZ CAC CAE DOUB Y N 12 3EZ CBI CAE SING Y N 13 3EZ CBI NBC SING N N 14 3EZ NBC CBE SING N N 15 3EZ OAA CBE DOUB N N 16 3EZ CBE CBK SING N N 17 3EZ CBK CAJ DOUB Y N 18 3EZ CBK CAI SING Y N 19 3EZ CAJ CAN SING Y N 20 3EZ CAI CAM DOUB Y N 21 3EZ CAN CBO DOUB Y N 22 3EZ CAM CBO SING Y N 23 3EZ CBO CBP SING N N 24 3EZ CBP CAO DOUB Y N 25 3EZ CBP CAP SING Y N 26 3EZ CAO CAK SING Y N 27 3EZ CAP CAL DOUB Y N 28 3EZ CAK CBL DOUB Y N 29 3EZ CAL CBL SING Y N 30 3EZ CBL CBF SING N N 31 3EZ CBF OAB DOUB N N 32 3EZ CBF NBD SING N N 33 3EZ NBD CBJ SING N N 34 3EZ CBJ CAF DOUB Y N 35 3EZ CBJ CAR SING Y N 36 3EZ CAF CAD SING Y N 37 3EZ CAR CBN DOUB Y N 38 3EZ CAD CAH DOUB Y N 39 3EZ CBN CAH SING Y N 40 3EZ CBN CBH SING N N 41 3EZ CBH NAZ DOUB N N 42 3EZ CBH NBB SING N N 43 3EZ NAZ CAV SING N N 44 3EZ NBB CAX SING N N 45 3EZ CAV CAT SING N N 46 3EZ CAX CAT SING N N 47 3EZ NBA H1 SING N N 48 3EZ CAW H2 SING N N 49 3EZ CAW H3 SING N N 50 3EZ CAS H4 SING N N 51 3EZ CAS H5 SING N N 52 3EZ CAU H6 SING N N 53 3EZ CAU H7 SING N N 54 3EZ CAQ H8 SING N N 55 3EZ CAG H9 SING N N 56 3EZ CAC H10 SING N N 57 3EZ CAE H11 SING N N 58 3EZ NBC H12 SING N N 59 3EZ CAJ H13 SING N N 60 3EZ CAN H14 SING N N 61 3EZ CAI H15 SING N N 62 3EZ CAM H16 SING N N 63 3EZ CAP H17 SING N N 64 3EZ CAL H18 SING N N 65 3EZ CAO H19 SING N N 66 3EZ CAK H20 SING N N 67 3EZ NBD H21 SING N N 68 3EZ CAR H22 SING N N 69 3EZ CAF H23 SING N N 70 3EZ CAD H24 SING N N 71 3EZ CAH H25 SING N N 72 3EZ CAV H26 SING N N 73 3EZ CAV H27 SING N N 74 3EZ CAT H28 SING N N 75 3EZ CAT H29 SING N N 76 3EZ CAX H30 SING N N 77 3EZ CAX H31 SING N N 78 3EZ NBB H32 SING N N 79 # 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 3EZ SMILES ACDLabs 12.01 "O=C(Nc2cc(C1=NCCCN1)ccc2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc6cc(C5=NCCCN5)ccc6" 3EZ InChI InChI 1.03 "InChI=1S/C34H32N6O2/c41-33(39-29-7-1-5-27(21-29)31-35-17-3-18-36-31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)34(42)40-30-8-2-6-28(22-30)32-37-19-4-20-38-32/h1-2,5-16,21-22H,3-4,17-20H2,(H,35,36)(H,37,38)(H,39,41)(H,40,42)" 3EZ InChIKey InChI 1.03 FIDDBSXGDWEBNT-UHFFFAOYSA-N 3EZ SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1cccc(c1)C2=NCCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCCN6" 3EZ SMILES CACTVS 3.385 "O=C(Nc1cccc(c1)C2=NCCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCCN6" 3EZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)Nc4cccc(c4)C5=NCCCN5)C6=NCCCN6" 3EZ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)Nc4cccc(c4)C5=NCCCN5)C6=NCCCN6" # 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 3EZ "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide" 3EZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-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 3EZ "Create component" 2014-08-05 RCSB 3EZ "Modify descriptor" 2014-09-05 RCSB 3EZ "Initial release" 2015-02-04 RCSB #