data_PZD # _chem_comp.id PZD _chem_comp.name "(11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-16 _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 386.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZD _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 2K4L _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 PZD C1A C1A C 0 1 Y N N 7.658 35.583 -8.087 -5.184 0.689 0.130 C1A PZD 1 PZD C2A C2A C 0 1 Y N N 8.153 35.210 -6.835 -5.061 -0.697 0.012 C2A PZD 2 PZD C3A C3A C 0 1 Y N N 7.519 34.209 -6.141 -3.848 -1.250 -0.364 C3A PZD 3 PZD C4A C4A C 0 1 Y N N 6.388 33.557 -6.659 -2.781 -0.392 -0.597 C4A PZD 4 PZD C5A C5A C 0 1 Y N N 5.911 33.945 -7.904 -2.866 0.972 -0.411 C5A PZD 5 PZD C6A C6A C 0 1 Y N N 6.560 34.953 -8.594 -4.102 1.528 -0.081 C6A PZD 6 PZD C7A C7A C 0 1 N N N 5.771 32.477 -5.827 -1.457 -0.874 -1.100 C7A PZD 7 PZD N1A N1A N 0 1 N N N 4.980 31.540 -6.468 -0.367 -0.443 -0.400 N1A PZD 8 PZD C8A C8A C 0 1 N N S 5.058 31.082 -7.874 -0.575 0.183 0.941 C8A PZD 9 PZD C10 C10 C 0 1 N N N 3.957 30.815 -5.824 0.962 -0.551 -0.663 C10 PZD 10 PZD C11 C11 C 0 1 N N N 3.596 29.743 -6.522 1.728 -0.289 0.395 C11 PZD 11 PZD C12 C12 C 0 1 N N N 4.224 29.799 -7.902 0.841 0.090 1.560 C12 PZD 12 PZD O1A O1A O 0 1 N N N 5.951 32.420 -4.616 -1.359 -1.601 -2.070 O1A PZD 13 PZD C13 C13 C 0 1 Y N N 1.848 26.413 -6.608 5.347 0.446 -0.313 C13 PZD 14 PZD C14 C14 C 0 1 Y N N 1.155 26.414 -5.368 5.978 -0.520 0.512 C14 PZD 15 PZD C15 C15 C 0 1 Y N N 0.357 25.291 -5.016 7.380 -0.584 0.547 C15 PZD 16 PZD C16 C16 C 0 1 Y N N 0.253 24.220 -5.856 8.114 0.280 -0.208 C16 PZD 17 PZD C17 C17 C 0 1 Y N N 0.944 24.215 -7.096 7.495 1.230 -1.018 C17 PZD 18 PZD C18 C18 C 0 1 Y N N 1.718 25.278 -7.462 6.139 1.321 -1.078 C18 PZD 19 PZD C19 C19 C 0 1 Y N N 2.646 27.544 -6.957 3.947 0.517 -0.347 C19 PZD 20 PZD C20 C20 C 0 1 Y N N 2.759 28.622 -6.124 3.201 -0.358 0.426 C20 PZD 21 PZD C21 C21 C 0 1 Y N N 2.056 28.610 -4.874 3.839 -1.313 1.240 C21 PZD 22 PZD C22 C22 C 0 1 Y N N 1.288 27.550 -4.515 5.193 -1.399 1.281 C22 PZD 23 PZD O2A O2A O 0 1 N N N 9.166 35.906 -6.250 -6.129 -1.501 0.265 O2A PZD 24 PZD C23 C23 C 0 1 N N N 8.760 37.178 -5.702 -5.929 -2.909 0.124 C23 PZD 25 PZD O3A O3A O 0 1 N N N 8.275 36.620 -8.712 -6.389 1.225 0.454 O3A PZD 26 PZD C24 C24 C 0 1 N N N 7.481 37.595 -9.400 -6.458 2.649 0.561 C24 PZD 27 PZD C9A C9A C 0 1 N N N 4.498 32.118 -8.842 -0.766 1.750 0.676 C9A PZD 28 PZD N2A N2A N 0 1 N N N 4.741 33.448 -8.441 -1.735 1.744 -0.459 N2A PZD 29 PZD H8A H8A H 0 1 N N N 6.098 30.920 -8.193 -1.362 -0.280 1.536 H8A PZD 30 PZD H24 H24 H 0 1 N N N 8.026 37.952 -10.286 -7.474 2.944 0.824 H24 PZD 31 PZD H24A H24A H 0 0 N N N 7.278 38.443 -8.729 -5.769 2.988 1.335 H24A PZD 32 PZD H24B H24B H 0 0 N N N 6.530 37.139 -9.713 -6.184 3.099 -0.393 H24B PZD 33 PZD H23 H23 H 0 1 N N N 9.519 37.938 -5.939 -5.147 -3.235 0.810 H23 PZD 34 PZD H23A H23A H 0 0 N N N 7.795 37.474 -6.139 -6.856 -3.433 0.355 H23A PZD 35 PZD H23B H23B H 0 0 N N N 8.657 37.091 -4.610 -5.630 -3.132 -0.900 H23B PZD 36 PZD H3A H3A H 0 1 N N N 7.899 33.916 -5.174 -3.735 -2.319 -0.472 H3A PZD 37 PZD H6A H6A H 0 1 N N N 6.186 35.250 -9.563 -4.213 2.599 0.008 H6A PZD 38 PZD H16 H16 H 0 1 N N N -0.357 23.374 -5.576 9.193 0.228 -0.178 H16 PZD 39 PZD H22 H22 H 0 1 N N N 0.769 27.567 -3.568 5.668 -2.137 1.910 H22 PZD 40 PZD H15 H15 H 0 1 N N N -0.172 25.285 -4.075 7.875 -1.314 1.170 H15 PZD 41 PZD H17 H17 H 0 1 N N N 0.857 23.364 -7.755 8.101 1.903 -1.607 H17 PZD 42 PZD H18 H18 H 0 1 N N N 2.238 25.260 -8.409 5.672 2.062 -1.711 H18 PZD 43 PZD H21 H21 H 0 1 N N N 2.139 29.457 -4.209 3.243 -1.988 1.836 H21 PZD 44 PZD H19 H19 H 0 1 N N N 3.172 27.548 -7.900 3.454 1.249 -0.971 H19 PZD 45 PZD H10 H10 H 0 1 N N N 3.519 31.097 -4.878 1.357 -0.821 -1.631 H10 PZD 46 PZD H12 H12 H 0 1 N N N 4.828 28.908 -8.128 1.142 1.053 1.971 H12 PZD 47 PZD H12A H12A H 0 0 N N N 3.458 29.836 -8.690 0.872 -0.681 2.330 H12A PZD 48 PZD H9A H9A H 0 1 N N N 4.972 31.963 -9.823 -1.191 2.245 1.549 H9A PZD 49 PZD HN2A HN2A H 0 0 N N N 4.056 33.618 -7.733 -1.562 2.294 -1.239 HN2A PZD 50 PZD H9AA H9AA H 0 0 N N N 3.407 31.980 -8.873 0.175 2.215 0.384 H9AA PZD 51 # 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 PZD O3A C1A SING N N 1 PZD C6A C1A DOUB Y N 2 PZD C1A C2A SING Y N 3 PZD C2A O2A SING N N 4 PZD C2A C3A DOUB Y N 5 PZD C4A C3A SING Y N 6 PZD C3A H3A SING N N 7 PZD C5A C4A DOUB Y N 8 PZD C4A C7A SING N N 9 PZD C6A C5A SING Y N 10 PZD N2A C5A SING N N 11 PZD H6A C6A SING N N 12 PZD N1A C7A SING N N 13 PZD C7A O1A DOUB N N 14 PZD C8A N1A SING N N 15 PZD N1A C10 SING N N 16 PZD C9A C8A SING N N 17 PZD H8A C8A SING N N 18 PZD C12 C8A SING N N 19 PZD C11 C10 DOUB N N 20 PZD C10 H10 SING N N 21 PZD C12 C11 SING N N 22 PZD C11 C20 SING N N 23 PZD H12A C12 SING N N 24 PZD H12 C12 SING N N 25 PZD C18 C13 DOUB Y N 26 PZD C19 C13 SING Y N 27 PZD C13 C14 SING Y N 28 PZD C14 C15 DOUB Y N 29 PZD C14 C22 SING Y N 30 PZD C16 C15 SING Y N 31 PZD C15 H15 SING N N 32 PZD C17 C16 DOUB Y N 33 PZD C16 H16 SING N N 34 PZD H17 C17 SING N N 35 PZD C18 C17 SING Y N 36 PZD H18 C18 SING N N 37 PZD H19 C19 SING N N 38 PZD C19 C20 DOUB Y N 39 PZD C20 C21 SING Y N 40 PZD C21 C22 DOUB Y N 41 PZD C21 H21 SING N N 42 PZD C22 H22 SING N N 43 PZD O2A C23 SING N N 44 PZD H23B C23 SING N N 45 PZD C23 H23 SING N N 46 PZD C23 H23A SING N N 47 PZD C24 O3A SING N N 48 PZD H24A C24 SING N N 49 PZD C24 H24 SING N N 50 PZD C24 H24B SING N N 51 PZD H9A C9A SING N N 52 PZD C9A N2A SING N N 53 PZD C9A H9AA SING N N 54 PZD HN2A N2A SING N N 55 # 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 PZD SMILES ACDLabs 10.04 "O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccccc3cc4)C5" PZD SMILES_CANONICAL CACTVS 3.341 "COc1cc2NC[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4" PZD SMILES CACTVS 3.341 "COc1cc2NC[CH]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4" PZD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4ccc5ccccc5c4" PZD SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc2c(cc1OC)NCC3CC(=CN3C2=O)c4ccc5ccccc5c4" PZD InChI InChI 1.03 "InChI=1S/C24H22N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-12,14,19,25H,10,13H2,1-2H3/t19-/m0/s1" PZD InChIKey InChI 1.03 QCHVNYAXOGUSSL-IBGZPJMESA-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 PZD "SYSTEMATIC NAME" ACDLabs 10.04 "(11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one" PZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6aS)-2,3-dimethoxy-8-naphthalen-2-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PZD "Create component" 2008-06-16 RCSB PZD "Modify aromatic_flag" 2011-06-04 RCSB PZD "Modify descriptor" 2011-06-04 RCSB #