data_3PZ # _chem_comp.id 3PZ _chem_comp.name "(3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 N5 O3 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 527.637 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3PZ _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 3PZ1 _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 3PZ C1 C1 C 0 1 Y N N 2.988 19.849 27.519 1.300 1.399 -1.065 C1 3PZ 1 3PZ N1 N1 N 0 1 N N N 5.905 21.036 27.207 -0.744 -0.682 -1.030 N1 3PZ 2 3PZ O1 O1 O 0 1 N N N 6.616 22.100 29.400 -1.759 -2.284 0.549 O1 3PZ 3 3PZ S1 S1 S 0 1 N N N 6.507 20.758 28.757 -0.559 -2.096 -0.188 S1 3PZ 4 3PZ C2 C2 C 0 1 Y N N 3.349 21.182 27.645 1.300 0.297 -1.903 C2 3PZ 5 3PZ N2 N2 N 0 1 N N N 3.741 18.961 26.872 0.207 1.896 -0.350 N2 3PZ 6 3PZ O2 O2 O 0 1 N N N 7.851 20.114 28.677 -0.058 -3.051 -1.113 O2 3PZ 7 3PZ C3 C3 C 0 1 Y N N 2.502 22.084 28.283 2.473 -0.153 -2.477 C3 3PZ 8 3PZ N3 N3 N 0 1 Y N N 1.157 16.537 24.663 -2.044 4.284 2.519 N3 3PZ 9 3PZ O3 O3 O 0 1 N N N 3.004 17.444 32.109 3.707 -1.220 3.773 O3 3PZ 10 3PZ C4 C4 C 0 1 Y N N 1.279 21.662 28.807 3.675 0.519 -2.247 C4 3PZ 11 3PZ N4 N4 N 0 1 Y N N 2.467 15.545 26.042 -1.921 4.315 0.364 N4 3PZ 12 3PZ C5 C5 C 0 1 Y N N 0.904 20.324 28.685 3.677 1.653 -1.429 C5 3PZ 13 3PZ N5 N5 N 0 1 N N N -0.189 23.422 29.980 5.856 -0.319 -3.311 N5 3PZ 14 3PZ C6 C6 C 0 1 Y N N 1.751 19.410 28.035 2.510 2.082 -0.851 C6 3PZ 15 3PZ C7 C7 C 0 1 N N N 4.638 21.852 27.143 0.022 -0.415 -2.250 C7 3PZ 16 3PZ C8 C8 C 0 1 N N R 5.985 19.860 26.316 -1.673 0.343 -0.589 C8 3PZ 17 3PZ C9 C9 C 0 1 N N N 4.617 19.408 25.784 -1.091 1.711 -1.000 C9 3PZ 18 3PZ C10 C10 C 0 1 N N N 3.688 17.514 27.119 0.416 3.302 0.021 C10 3PZ 19 3PZ C11 C11 C 0 1 Y N N 2.694 16.855 26.169 -0.753 3.783 0.841 C11 3PZ 20 3PZ C12 C12 C 0 1 Y N N 1.880 17.464 25.299 -0.850 3.773 2.185 C12 3PZ 21 3PZ C13 C13 C 0 1 Y N N 1.532 15.344 25.132 -2.691 4.612 1.434 C13 3PZ 22 3PZ C14 C14 C 0 1 N N N 3.151 14.445 26.811 -2.269 4.525 -1.043 C14 3PZ 23 3PZ C15 C15 C 0 1 N N N 6.970 20.128 25.157 -3.033 0.134 -1.259 C15 3PZ 24 3PZ C16 C16 C 0 1 Y N N 5.836 23.492 22.674 -4.724 -3.555 0.072 C16 3PZ 25 3PZ C17 C17 C 0 1 Y N N 6.385 23.715 23.937 -4.984 -2.386 0.763 C17 3PZ 26 3PZ C18 C18 C 0 1 Y N N 6.753 22.637 24.741 -4.437 -1.192 0.332 C18 3PZ 27 3PZ C19 C19 C 0 1 Y N N 6.572 21.330 24.285 -3.629 -1.167 -0.789 C19 3PZ 28 3PZ C20 C20 C 0 1 Y N N 6.030 21.110 23.023 -3.369 -2.336 -1.480 C20 3PZ 29 3PZ C21 C21 C 0 1 Y N N 5.663 22.188 22.218 -3.912 -3.531 -1.046 C21 3PZ 30 3PZ C22 C22 C 0 1 Y N N 3.825 18.199 31.328 2.723 -1.422 2.859 C22 3PZ 31 3PZ C23 C23 C 0 1 Y N N 3.679 19.583 31.310 1.402 -1.156 3.190 C23 3PZ 32 3PZ C24 C24 C 0 1 Y N N 4.509 20.366 30.523 0.403 -1.363 2.259 C24 3PZ 33 3PZ C25 C25 C 0 1 Y N N 5.484 19.757 29.742 0.718 -1.834 0.997 C25 3PZ 34 3PZ C26 C26 C 0 1 Y N N 5.646 18.372 29.757 2.033 -2.099 0.665 C26 3PZ 35 3PZ C27 C27 C 0 1 Y N N 4.808 17.592 30.552 3.037 -1.889 1.591 C27 3PZ 36 3PZ C28 C28 C 0 1 N N N 1.610 17.656 31.792 5.044 -1.515 3.363 C28 3PZ 37 3PZ C29 C29 C 0 1 N N N 0.444 22.628 29.463 4.891 0.052 -2.840 C29 3PZ 38 3PZ H3 H3 H 0 1 N N N 2.794 23.120 28.373 2.461 -1.030 -3.107 H3 3PZ 39 3PZ H5 H5 H 0 1 N N N -0.039 19.990 29.091 4.597 2.191 -1.252 H5 3PZ 40 3PZ H6 H6 H 0 1 N N N 1.456 18.376 27.931 2.520 2.960 -0.221 H6 3PZ 41 3PZ H7 H7 H 0 1 N N N 4.799 22.746 27.764 0.256 -1.358 -2.744 H7 3PZ 42 3PZ H7A H7A H 0 1 N N N 4.475 22.112 26.087 -0.569 0.208 -2.921 H7A 3PZ 43 3PZ H8 H8 H 0 1 N N N 6.364 19.027 26.926 -1.785 0.300 0.494 H8 3PZ 44 3PZ H9 H9 H 0 1 N N N 4.767 18.574 25.083 -1.771 2.505 -0.688 H9 3PZ 45 3PZ H9A H9A H 0 1 N N N 4.139 20.254 25.268 -0.965 1.743 -2.082 H9A 3PZ 46 3PZ H10 H10 H 0 1 N N N 4.686 17.082 26.956 1.331 3.391 0.606 H10 3PZ 47 3PZ H10A H10A H 0 0 N N N 3.371 17.335 28.157 0.500 3.907 -0.881 H10A 3PZ 48 3PZ H12 H12 H 0 1 N N N 1.817 18.530 25.137 -0.098 3.415 2.872 H12 3PZ 49 3PZ H13 H13 H 0 1 N N N 1.140 14.386 24.822 -3.678 5.047 1.397 H13 3PZ 50 3PZ H14 H14 H 0 1 N N N 3.886 14.883 27.503 -2.857 3.681 -1.401 H14 3PZ 51 3PZ H14A H14A H 0 0 N N N 2.402 13.877 27.383 -2.852 5.441 -1.140 H14A 3PZ 52 3PZ H14B H14B H 0 0 N N N 3.665 13.772 26.109 -1.357 4.610 -1.634 H14B 3PZ 53 3PZ H15 H15 H 0 1 N N N 7.962 20.330 25.588 -3.698 0.956 -0.994 H15 3PZ 54 3PZ H15A H15A H 0 0 N N N 6.999 19.234 24.517 -2.904 0.106 -2.341 H15A 3PZ 55 3PZ H16 H16 H 0 1 N N N 5.547 24.327 22.053 -5.151 -4.488 0.409 H16 3PZ 56 3PZ H17 H17 H 0 1 N N N 6.525 24.725 24.293 -5.615 -2.406 1.639 H17 3PZ 57 3PZ H18 H18 H 0 1 N N N 7.179 22.813 25.718 -4.641 -0.279 0.871 H18 3PZ 58 3PZ H20 H20 H 0 1 N N N 5.893 20.100 22.665 -2.738 -2.316 -2.356 H20 3PZ 59 3PZ H21 H21 H 0 1 N N N 5.244 22.011 21.239 -3.708 -4.444 -1.586 H21 3PZ 60 3PZ H23 H23 H 0 1 N N N 2.914 20.050 31.913 1.155 -0.789 4.175 H23 3PZ 61 3PZ H24 H24 H 0 1 N N N 4.399 21.440 30.517 -0.626 -1.157 2.516 H24 3PZ 62 3PZ H26 H26 H 0 1 N N N 6.415 17.907 29.157 2.277 -2.467 -0.321 H26 3PZ 63 3PZ H27 H27 H 0 1 N N N 4.921 16.518 30.566 4.064 -2.096 1.330 H27 3PZ 64 3PZ H28 H28 H 0 1 N N N 0.985 17.028 32.445 5.307 -0.893 2.507 H28 3PZ 65 3PZ H28A H28A H 0 0 N N N 1.355 18.715 31.949 5.730 -1.310 4.185 H28A 3PZ 66 3PZ H28B H28B H 0 0 N N N 1.428 17.387 30.741 5.115 -2.566 3.083 H28B 3PZ 67 # 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 3PZ N2 C1 SING N N 1 3PZ C1 C2 DOUB Y N 2 3PZ C1 C6 SING Y N 3 3PZ C8 N1 SING N N 4 3PZ C7 N1 SING N N 5 3PZ N1 S1 SING N N 6 3PZ S1 O1 DOUB N N 7 3PZ O2 S1 DOUB N N 8 3PZ S1 C25 SING N N 9 3PZ C7 C2 SING N N 10 3PZ C2 C3 SING Y N 11 3PZ C9 N2 SING N N 12 3PZ N2 C10 SING N N 13 3PZ C3 C4 DOUB Y N 14 3PZ C3 H3 SING N N 15 3PZ N3 C13 DOUB Y N 16 3PZ N3 C12 SING Y N 17 3PZ C22 O3 SING N N 18 3PZ C28 O3 SING N N 19 3PZ C5 C4 SING Y N 20 3PZ C4 C29 SING N N 21 3PZ C13 N4 SING Y N 22 3PZ N4 C11 SING Y N 23 3PZ N4 C14 SING N N 24 3PZ C6 C5 DOUB Y N 25 3PZ C5 H5 SING N N 26 3PZ C29 N5 TRIP N N 27 3PZ C6 H6 SING N N 28 3PZ C7 H7 SING N N 29 3PZ C7 H7A SING N N 30 3PZ C15 C8 SING N N 31 3PZ C9 C8 SING N N 32 3PZ C8 H8 SING N N 33 3PZ C9 H9 SING N N 34 3PZ C9 H9A SING N N 35 3PZ C11 C10 SING N N 36 3PZ C10 H10 SING N N 37 3PZ C10 H10A SING N N 38 3PZ C12 C11 DOUB Y N 39 3PZ C12 H12 SING N N 40 3PZ C13 H13 SING N N 41 3PZ C14 H14 SING N N 42 3PZ C14 H14A SING N N 43 3PZ C14 H14B SING N N 44 3PZ C19 C15 SING N N 45 3PZ C15 H15 SING N N 46 3PZ C15 H15A SING N N 47 3PZ C21 C16 DOUB Y N 48 3PZ C16 C17 SING Y N 49 3PZ C16 H16 SING N N 50 3PZ C17 C18 DOUB Y N 51 3PZ C17 H17 SING N N 52 3PZ C19 C18 SING Y N 53 3PZ C18 H18 SING N N 54 3PZ C20 C19 DOUB Y N 55 3PZ C21 C20 SING Y N 56 3PZ C20 H20 SING N N 57 3PZ C21 H21 SING N N 58 3PZ C27 C22 DOUB Y N 59 3PZ C23 C22 SING Y N 60 3PZ C24 C23 DOUB Y N 61 3PZ C23 H23 SING N N 62 3PZ C25 C24 SING Y N 63 3PZ C24 H24 SING N N 64 3PZ C25 C26 DOUB Y N 65 3PZ C26 C27 SING Y N 66 3PZ C26 H26 SING N N 67 3PZ C27 H27 SING N N 68 3PZ C28 H28 SING N N 69 3PZ C28 H28A SING N N 70 3PZ C28 H28B SING N N 71 # 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 3PZ SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC)cc1)N3C(CN(c2c(cc(C#N)cc2)C3)Cc4cncn4C)Cc5ccccc5" 3PZ SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C#N" 3PZ SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccccc4)Cc5cncn5C)C#N" 3PZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5" 3PZ SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5" 3PZ InChI InChI 1.03 "InChI=1S/C29H29N5O3S/c1-32-21-31-17-26(32)20-33-19-25(15-22-6-4-3-5-7-22)34(18-24-14-23(16-30)8-13-29(24)33)38(35,36)28-11-9-27(37-2)10-12-28/h3-14,17,21,25H,15,18-20H2,1-2H3/t25-/m1/s1" 3PZ InChIKey InChI 1.03 BJWZXDNEKWSGQH-RUZDIDTESA-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 3PZ "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile" 3PZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3R,4R)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3PZ "Create component" 2010-12-17 RCSB 3PZ "Modify aromatic_flag" 2011-06-04 RCSB 3PZ "Modify descriptor" 2011-06-04 RCSB #