data_PZ3 # _chem_comp.id PZ3 _chem_comp.name "4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H39 N5 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 745.843 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZ3 _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 3PZ3 _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 PZ3 CAA CAA C 0 1 N N N 3.257 17.865 31.716 -0.110 7.747 -0.258 CAA PZ3 1 PZ3 CAB CAB C 0 1 N N N 3.656 14.529 26.339 1.627 -4.432 -0.163 CAB PZ3 2 PZ3 OAC OAC O 0 1 N N N 0.043 26.742 30.404 -10.132 -0.168 -2.405 OAC PZ3 3 PZ3 OAD OAD O 0 1 N N N 7.732 24.348 19.790 6.010 0.902 -1.414 OAD PZ3 4 PZ3 OAE OAE O 0 1 N N N 7.782 20.906 26.634 -2.154 1.697 2.552 OAE PZ3 5 PZ3 OAF OAF O 0 1 N N N 6.590 22.851 27.553 -4.262 1.784 1.212 OAF PZ3 6 PZ3 CAG CAG C 0 1 N N N -0.463 25.768 30.963 -10.283 -1.289 -1.961 CAG PZ3 7 PZ3 CAH CAH C 0 1 Y N N 3.497 27.757 17.768 12.416 -1.567 -0.617 CAH PZ3 8 PZ3 CAI CAI C 0 1 Y N N 4.434 28.785 17.746 11.563 -2.116 -1.556 CAI PZ3 9 PZ3 CAJ CAJ C 0 1 Y N N 3.904 26.458 18.066 12.043 -0.430 0.075 CAJ PZ3 10 PZ3 CAK CAK C 0 1 Y N N 5.771 28.514 18.026 10.337 -1.526 -1.805 CAK PZ3 11 PZ3 CAL CAL C 0 1 Y N N 5.245 26.185 18.346 10.820 0.164 -0.178 CAL PZ3 12 PZ3 CAM CAM C 0 1 Y N N 5.408 22.531 22.863 2.073 -0.174 -1.050 CAM PZ3 13 PZ3 CAN CAN C 0 1 Y N N 7.679 21.741 23.100 2.269 1.391 0.753 CAN PZ3 14 PZ3 CAO CAO C 0 1 Y N N -0.028 23.380 31.699 -9.227 -3.248 -0.850 CAO PZ3 15 PZ3 CAP CAP C 0 1 Y N N 5.883 23.766 22.422 3.385 -0.561 -0.860 CAP PZ3 16 PZ3 CAQ CAQ C 0 1 Y N N 8.158 22.973 22.659 3.584 1.011 0.943 CAQ PZ3 17 PZ3 CAR CAR C 0 1 Y N N 4.712 20.177 30.591 -2.967 5.469 -0.491 CAR PZ3 18 PZ3 CAS CAS C 0 1 Y N N 5.900 18.285 29.683 -0.879 5.331 0.686 CAS PZ3 19 PZ3 CAT CAT C 0 1 Y N N 1.389 20.294 29.141 -5.023 -3.331 0.229 CAT PZ3 20 PZ3 CAU CAU C 0 1 Y N N 5.136 20.956 29.516 -3.299 4.204 -0.046 CAU PZ3 21 PZ3 CAV CAV C 0 1 Y N N 6.317 19.067 28.602 -1.213 4.064 1.125 CAV PZ3 22 PZ3 CAW CAW C 0 1 Y N N 0.526 22.276 31.195 -7.935 -3.534 -0.409 CAW PZ3 23 PZ3 CAX CAX C 0 1 Y N N 2.035 19.419 28.268 -3.689 -3.186 0.513 CAX PZ3 24 PZ3 CAY CAY C 0 1 Y N N 1.436 17.254 25.669 0.440 -2.611 2.713 CAY PZ3 25 PZ3 CAZ CAZ C 0 1 Y N N 1.466 15.126 25.313 2.323 -3.408 2.025 CAZ PZ3 26 PZ3 CBA CBA C 0 1 Y N N 2.485 22.167 28.103 -5.040 -1.120 -0.729 CBA PZ3 27 PZ3 CBB CBB C 0 1 N N N 7.646 26.915 18.634 8.630 0.256 -1.386 CBB PZ3 28 PZ3 CBC CBC C 0 1 N N N 5.799 20.146 23.697 0.086 1.229 -0.460 CBC PZ3 29 PZ3 CBD CBD C 0 1 N N N 3.661 17.615 26.886 -1.125 -3.292 0.818 CBD PZ3 30 PZ3 CBE CBE C 0 1 N N N 4.054 22.043 26.242 -3.000 0.277 -0.870 CBE PZ3 31 PZ3 CBF CBF C 0 1 N N N 3.923 19.407 25.160 -0.790 -1.108 -0.161 CBF PZ3 32 PZ3 NBG NBG N 0 1 Y N N 0.755 16.239 25.143 1.744 -2.752 2.993 NBG PZ3 33 PZ3 NBH NBH N 0 1 N N N 7.699 26.586 20.063 7.620 -0.319 -0.494 NBH PZ3 34 PZ3 OBI OBI O 0 1 N N N 4.682 18.077 31.737 -1.422 7.277 -0.570 OBI PZ3 35 PZ3 OBJ OBJ O 0 1 N N N 7.744 25.190 21.882 5.436 -0.349 0.327 OBJ PZ3 36 PZ3 OBK OBK O 0 1 Y N N 0.670 23.838 29.663 -7.930 -1.504 -1.282 OBK PZ3 37 PZ3 CBL CBL C 0 1 N N N 7.722 25.339 20.524 6.343 0.107 -0.558 CBL PZ3 38 PZ3 CBM CBM C 0 1 Y N N 6.181 27.216 18.319 9.965 -0.388 -1.114 CBM PZ3 39 PZ3 CBN CBN C 0 1 Y N N 6.306 21.521 23.209 1.516 0.804 -0.246 CBN PZ3 40 PZ3 CBO CBO C 0 1 Y N N 0.059 24.334 30.777 -9.191 -1.975 -1.393 CBO PZ3 41 PZ3 CBP CBP C 0 1 Y N N 5.093 18.837 30.679 -1.754 6.035 -0.128 CBP PZ3 42 PZ3 CBQ CBQ C 0 1 Y N N 7.260 23.987 22.317 4.144 0.031 0.138 CBQ PZ3 43 PZ3 CBR CBR C 0 1 Y N N 1.603 21.669 29.065 -5.721 -2.291 -0.393 CBR PZ3 44 PZ3 CBS CBS C 0 1 Y N N 5.935 20.409 28.511 -2.423 3.502 0.761 CBS PZ3 45 PZ3 CBT CBT C 0 1 Y N N 3.138 21.298 27.231 -3.695 -0.987 -0.447 CBT PZ3 46 PZ3 CBU CBU C 0 1 Y N N 2.575 16.785 26.179 0.202 -3.201 1.526 CBU PZ3 47 PZ3 CBV CBV C 0 1 Y N N 0.954 22.532 29.955 -7.158 -2.431 -0.691 CBV PZ3 48 PZ3 CBW CBW C 0 1 Y N N 2.923 19.929 27.313 -3.005 -2.000 0.199 CBW PZ3 49 PZ3 CBX CBX C 0 1 N N R 5.302 20.059 25.188 -0.840 0.339 0.371 CBX PZ3 50 PZ3 NBY NBY N 0 1 N N N 3.489 19.029 26.505 -1.681 -1.943 0.645 NBY PZ3 51 PZ3 NBZ NBZ N 0 1 N N N 5.345 21.380 25.875 -2.210 0.807 0.251 NBZ PZ3 52 PZ3 NCA NCA N 0 1 Y N N 2.577 15.475 25.949 1.397 -3.703 1.087 NCA PZ3 53 PZ3 SCB SCB S 0 1 N N N 6.453 21.411 27.138 -2.850 1.889 1.328 SCB PZ3 54 PZ3 HAA HAA H 0 1 N N N 2.964 17.251 32.580 -0.011 7.859 0.822 HAA PZ3 55 PZ3 HAAA HAAA H 0 0 N N N 2.741 18.835 31.764 0.628 7.030 -0.618 HAAA PZ3 56 PZ3 HAAB HAAB H 0 0 N N N 2.977 17.347 30.787 0.055 8.711 -0.740 HAAB PZ3 57 PZ3 HAB HAB H 0 1 N N N 4.459 15.079 26.851 1.423 -5.491 -0.009 HAB PZ3 58 PZ3 HABA HABA H 0 0 N N N 3.246 13.764 27.015 0.966 -4.043 -0.937 HABA PZ3 59 PZ3 HABB HABB H 0 0 N N N 4.061 14.044 25.439 2.664 -4.303 -0.473 HABB PZ3 60 PZ3 HAG HAG H 0 1 N N N -1.311 25.928 31.612 -11.255 -1.759 -2.001 HAG PZ3 61 PZ3 HAH HAH H 0 1 N N N 2.459 27.965 17.555 13.371 -2.031 -0.419 HAH PZ3 62 PZ3 HAI HAI H 0 1 N N N 4.125 29.793 17.512 11.854 -3.004 -2.097 HAI PZ3 63 PZ3 HAJ HAJ H 0 1 N N N 3.179 25.658 18.081 12.707 -0.004 0.812 HAJ PZ3 64 PZ3 HAK HAK H 0 1 N N N 6.494 29.316 18.016 9.671 -1.954 -2.539 HAK PZ3 65 PZ3 HAL HAL H 0 1 N N N 5.555 25.178 18.583 10.530 1.053 0.361 HAL PZ3 66 PZ3 HAM HAM H 0 1 N N N 4.345 22.357 22.937 1.482 -0.631 -1.830 HAM PZ3 67 PZ3 HAN HAN H 0 1 N N N 8.373 20.954 23.358 1.832 2.155 1.380 HAN PZ3 68 PZ3 HAO HAO H 0 1 N N N -0.468 23.481 32.680 -10.088 -3.897 -0.785 HAO PZ3 69 PZ3 HAP HAP H 0 1 N N N 5.188 24.551 22.162 3.819 -1.325 -1.489 HAP PZ3 70 PZ3 HAQ HAQ H 0 1 N N N 9.222 23.144 22.582 4.172 1.471 1.724 HAQ PZ3 71 PZ3 HAR HAR H 0 1 N N N 4.087 20.611 31.358 -3.650 6.015 -1.126 HAR PZ3 72 PZ3 HAS HAS H 0 1 N N N 6.203 17.250 29.748 0.066 5.769 0.971 HAS PZ3 73 PZ3 HAT HAT H 0 1 N N N 0.714 19.901 29.886 -5.532 -4.249 0.481 HAT PZ3 74 PZ3 HAU HAU H 0 1 N N N 4.843 21.994 29.460 -4.244 3.763 -0.328 HAU PZ3 75 PZ3 HAV HAV H 0 1 N N N 6.938 18.632 27.833 -0.533 3.515 1.759 HAV PZ3 76 PZ3 HAW HAW H 0 1 N N N 0.614 21.329 31.706 -7.606 -4.448 0.064 HAW PZ3 77 PZ3 HAX HAX H 0 1 N N N 1.852 18.356 28.328 -3.156 -3.997 0.988 HAX PZ3 78 PZ3 HAY HAY H 0 1 N N N 1.119 18.286 25.681 -0.292 -2.114 3.332 HAY PZ3 79 PZ3 HAZ HAZ H 0 1 N N N 1.191 14.131 24.995 3.370 -3.672 1.981 HAZ PZ3 80 PZ3 HBA HBA H 0 1 N N N 2.662 23.230 28.035 -5.569 -0.312 -1.213 HBA PZ3 81 PZ3 HBB HBB H 0 1 N N N 8.005 26.069 18.029 8.344 0.076 -2.422 HBB PZ3 82 PZ3 HBBA HBBA H 0 0 N N N 8.276 27.790 18.415 8.701 1.329 -1.210 HBBA PZ3 83 PZ3 HBC HBC H 0 1 N N N 4.949 19.869 23.056 -0.034 2.268 -0.150 HBC PZ3 84 PZ3 HBCA HBCA H 0 0 N N N 6.635 19.438 23.593 -0.168 1.134 -1.515 HBCA PZ3 85 PZ3 HBD HBD H 0 1 N N N 3.562 17.508 27.976 -0.985 -3.755 -0.159 HBD PZ3 86 PZ3 HBDA HBDA H 0 0 N N N 4.657 17.265 26.579 -1.813 -3.895 1.411 HBDA PZ3 87 PZ3 HBE HBE H 0 1 N N N 4.308 23.008 26.704 -2.342 0.063 -1.712 HBE PZ3 88 PZ3 HBEA HBEA H 0 0 N N N 3.483 22.173 25.311 -3.742 1.016 -1.169 HBEA PZ3 89 PZ3 HBF HBF H 0 1 N N N 3.200 20.121 24.740 -1.115 -1.125 -1.201 HBF PZ3 90 PZ3 HBFA HBFA H 0 0 N N N 3.968 18.504 24.533 0.229 -1.487 -0.090 HBFA PZ3 91 PZ3 HNBH HNBH H 0 0 N N N 7.719 27.337 20.723 7.871 -1.007 0.143 HNBH PZ3 92 PZ3 HBX HBX H 0 1 N N N 5.976 19.438 25.796 -0.533 0.359 1.416 HBX PZ3 93 # 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 PZ3 CAA OBI SING N N 1 PZ3 CAA HAA SING N N 2 PZ3 CAA HAAA SING N N 3 PZ3 CAA HAAB SING N N 4 PZ3 NCA CAB SING N N 5 PZ3 CAB HAB SING N N 6 PZ3 CAB HABA SING N N 7 PZ3 CAB HABB SING N N 8 PZ3 OAC CAG DOUB N N 9 PZ3 OAD CBL DOUB N N 10 PZ3 OAE SCB DOUB N N 11 PZ3 SCB OAF DOUB N N 12 PZ3 CBO CAG SING N N 13 PZ3 CAG HAG SING N N 14 PZ3 CAI CAH DOUB Y N 15 PZ3 CAH CAJ SING Y N 16 PZ3 CAH HAH SING N N 17 PZ3 CAI CAK SING Y N 18 PZ3 CAI HAI SING N N 19 PZ3 CAJ CAL DOUB Y N 20 PZ3 CAJ HAJ SING N N 21 PZ3 CAK CBM DOUB Y N 22 PZ3 CAK HAK SING N N 23 PZ3 CBM CAL SING Y N 24 PZ3 CAL HAL SING N N 25 PZ3 CAP CAM DOUB Y N 26 PZ3 CAM CBN SING Y N 27 PZ3 CAM HAM SING N N 28 PZ3 CAQ CAN SING Y N 29 PZ3 CAN CBN DOUB Y N 30 PZ3 CAN HAN SING N N 31 PZ3 CBO CAO DOUB Y N 32 PZ3 CAW CAO SING Y N 33 PZ3 CAO HAO SING N N 34 PZ3 CBQ CAP SING Y N 35 PZ3 CAP HAP SING N N 36 PZ3 CBQ CAQ DOUB Y N 37 PZ3 CAQ HAQ SING N N 38 PZ3 CAU CAR DOUB Y N 39 PZ3 CAR CBP SING Y N 40 PZ3 CAR HAR SING N N 41 PZ3 CAV CAS SING Y N 42 PZ3 CAS CBP DOUB Y N 43 PZ3 CAS HAS SING N N 44 PZ3 CAX CAT DOUB Y N 45 PZ3 CBR CAT SING Y N 46 PZ3 CAT HAT SING N N 47 PZ3 CBS CAU SING Y N 48 PZ3 CAU HAU SING N N 49 PZ3 CBS CAV DOUB Y N 50 PZ3 CAV HAV SING N N 51 PZ3 CBV CAW DOUB Y N 52 PZ3 CAW HAW SING N N 53 PZ3 CBW CAX SING Y N 54 PZ3 CAX HAX SING N N 55 PZ3 NBG CAY SING Y N 56 PZ3 CAY CBU DOUB Y N 57 PZ3 CAY HAY SING N N 58 PZ3 NBG CAZ DOUB Y N 59 PZ3 CAZ NCA SING Y N 60 PZ3 CAZ HAZ SING N N 61 PZ3 CBT CBA SING Y N 62 PZ3 CBA CBR DOUB Y N 63 PZ3 CBA HBA SING N N 64 PZ3 CBM CBB SING N N 65 PZ3 CBB NBH SING N N 66 PZ3 CBB HBB SING N N 67 PZ3 CBB HBBA SING N N 68 PZ3 CBN CBC SING N N 69 PZ3 CBC CBX SING N N 70 PZ3 CBC HBC SING N N 71 PZ3 CBC HBCA SING N N 72 PZ3 CBU CBD SING N N 73 PZ3 NBY CBD SING N N 74 PZ3 CBD HBD SING N N 75 PZ3 CBD HBDA SING N N 76 PZ3 NBZ CBE SING N N 77 PZ3 CBE CBT SING N N 78 PZ3 CBE HBE SING N N 79 PZ3 CBE HBEA SING N N 80 PZ3 CBF CBX SING N N 81 PZ3 CBF NBY SING N N 82 PZ3 CBF HBF SING N N 83 PZ3 CBF HBFA SING N N 84 PZ3 NBH CBL SING N N 85 PZ3 NBH HNBH SING N N 86 PZ3 CBP OBI SING N N 87 PZ3 CBL OBJ SING N N 88 PZ3 OBJ CBQ SING N N 89 PZ3 OBK CBV SING Y N 90 PZ3 OBK CBO SING Y N 91 PZ3 CBR CBV SING Y N 92 PZ3 SCB CBS SING N N 93 PZ3 CBT CBW DOUB Y N 94 PZ3 NCA CBU SING Y N 95 PZ3 NBY CBW SING N N 96 PZ3 CBX NBZ SING N N 97 PZ3 CBX HBX SING N N 98 PZ3 NBZ SCB SING N N 99 # 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 PZ3 SMILES ACDLabs 12.01 "O=Cc7oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3ccc(OC)cc3)C4)Cc6ccc(OC(=O)NCc5ccccc5)cc6)cc7" PZ3 SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)c7oc(C=O)cc7" PZ3 SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)c7oc(C=O)cc7" PZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)OC(=O)NCc7ccccc7" PZ3 SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)OC(=O)NCc7ccccc7" PZ3 InChI InChI 1.03 ;InChI=1S/C41H39N5O7S/c1-44-28-42-23-34(44)26-45-25-33(20-29-8-11-36(12-9-29)53-41(48)43-22-30-6-4-3-5-7-30)46(54(49,50)38-16-13-35(51-2)14-17-38)24-32-21-31(10-18-39(32)45)40-19-15-37(27-47)52-40/h3-19,21,23,27-28,33H,20,22,24-26H2,1-2H3,(H,43,48)/t33-/m1/s1 ; PZ3 InChIKey InChI 1.03 GAZNDTRYZUUOKB-MGBGTMOVSA-N # 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 PZ3 "SYSTEMATIC NAME" ACDLabs 12.01 "4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate" PZ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[4-[[(3R,4R)-7-(5-methanoylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-(phenylmethyl)carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PZ3 "Create component" 2010-12-17 RCSB PZ3 "Modify aromatic_flag" 2011-06-04 RCSB PZ3 "Modify descriptor" 2011-06-04 RCSB #