data_872 # _chem_comp.id 872 _chem_comp.name "(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 F6 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 411.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 872 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2IIT _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 872 C1 C1 C 0 1 Y N N -0.184 62.461 37.330 3.394 1.699 -5.460 C1 872 1 872 C2 C2 C 0 1 Y N N -1.359 62.363 36.500 3.241 2.712 -4.514 C2 872 2 872 C3 C3 C 0 1 Y N N -2.548 63.178 36.748 4.308 3.043 -3.694 C3 872 3 872 C4 C4 C 0 1 Y N N -2.536 64.076 37.842 5.524 2.387 -3.795 C4 872 4 872 C5 C5 C 0 1 Y N N -1.392 64.173 38.654 5.678 1.373 -4.741 C5 872 5 872 C6 C6 C 0 1 Y N N -0.239 63.390 38.416 4.613 1.029 -5.574 C6 872 6 872 F9 F9 F 0 1 N N N -1.415 65.012 39.650 6.848 0.731 -4.850 F9 872 7 872 F10 F10 F 0 1 N N N -1.342 61.507 35.477 2.066 3.350 -4.412 F10 872 8 872 C11 C11 C 0 1 N N N -3.758 63.096 35.894 4.145 4.139 -2.669 C11 872 9 872 C12 C12 C 0 1 N N R -3.997 64.331 34.919 4.366 3.691 -1.207 C12 872 10 872 C15 C15 C 0 1 N N N -5.109 63.863 34.002 3.345 2.660 -0.727 C15 872 11 872 C16 C16 C 0 1 N N N -6.541 63.736 34.662 3.543 2.316 0.730 C16 872 12 872 N19 N19 N 0 1 N N N -7.619 63.265 33.860 2.400 1.933 1.446 N19 872 13 872 N20 N20 N 0 1 N N N -2.947 64.409 34.259 4.237 4.867 -0.337 N20 872 14 872 O22 O22 O 0 1 N N N -6.683 64.043 35.854 4.678 2.386 1.206 O22 872 15 872 C25 C25 C 0 1 N N N -7.704 63.642 32.395 1.254 1.256 0.826 C25 872 16 872 C26 C26 C 0 1 N N N -8.418 64.983 32.212 1.377 -0.265 0.942 C26 872 17 872 C27 C27 C 0 1 N N N -9.830 64.954 32.829 1.406 -0.753 2.389 C27 872 18 872 N28 N28 N 0 1 N N N -9.947 64.176 34.064 2.664 -0.476 3.070 N28 872 19 872 C29 C29 C 0 1 N N N -10.051 63.040 34.708 3.167 0.764 3.415 C29 872 20 872 C30 C30 C 0 1 N N N -8.614 62.410 34.619 2.380 1.973 2.920 C30 872 21 872 C37 C37 C 0 1 N N N -8.597 61.017 35.353 2.850 3.296 3.523 C37 872 22 872 O39 O39 O 0 1 N N N -10.949 62.457 35.284 4.179 0.884 4.106 O39 872 23 872 F41 F41 F 0 1 N N N 0.795 63.522 39.200 4.760 0.056 -6.482 F41 872 24 872 C42 C42 C 0 1 N N N -7.712 60.887 36.581 2.018 4.443 3.030 C42 872 25 872 F45 F45 F 0 1 N N N -7.996 59.744 37.158 2.071 4.566 1.686 F45 872 26 872 F46 F46 F 0 1 N N N -7.951 61.859 37.463 2.482 5.595 3.564 F46 872 27 872 F47 F47 F 0 1 N N N -6.426 60.911 36.267 0.722 4.320 3.389 F47 872 28 872 H1 H1 H 0 1 N N N 0.695 61.862 37.141 2.565 1.431 -6.108 H1 872 29 872 H4 H4 H 0 1 N N N -3.403 64.685 38.052 6.360 2.648 -3.151 H4 872 30 872 H111 1H11 H 0 0 N N N -4.630 63.029 36.562 3.154 4.601 -2.772 H111 872 31 872 H112 2H11 H 0 0 N N N -3.614 62.220 35.245 4.864 4.930 -2.929 H112 872 32 872 H12 H12 H 0 1 N N N -4.241 65.286 35.408 5.382 3.298 -1.086 H12 872 33 872 H151 1H15 H 0 0 N N N -4.830 62.867 33.629 2.327 3.053 -0.788 H151 872 34 872 H152 2H15 H 0 0 N N N -5.203 64.635 33.224 3.388 1.733 -1.301 H152 872 35 872 H201 1H20 H 0 0 N N N -3.167 64.430 33.284 4.937 5.009 0.353 H201 872 36 872 H202 2H20 H 0 0 N N N -2.458 65.245 34.508 3.367 5.346 -0.336 H202 872 37 872 H251 1H25 H 0 0 N N N -8.265 62.863 31.858 1.190 1.527 -0.232 H251 872 38 872 H252 2H25 H 0 0 N N N -6.683 63.732 31.997 0.333 1.616 1.299 H252 872 39 872 H261 1H26 H 0 0 N N N -7.830 65.770 32.707 2.278 -0.607 0.418 H261 872 40 872 H262 2H26 H 0 0 N N N -8.513 65.183 31.134 0.515 -0.716 0.437 H262 872 41 872 H271 1H27 H 0 0 N N N -10.116 65.991 33.059 0.588 -0.316 2.972 H271 872 42 872 H272 2H27 H 0 0 N N N -10.483 64.466 32.090 1.282 -1.841 2.405 H272 872 43 872 HN28 HN28 H 0 0 N N N -9.948 64.867 34.787 3.189 -1.281 3.397 HN28 872 44 872 H30 H30 H 0 1 N N N -7.572 62.071 34.526 1.343 1.858 3.257 H30 872 45 872 H371 1H37 H 0 0 N N N -9.628 60.813 35.678 3.892 3.429 3.249 H371 872 46 872 H372 2H37 H 0 0 N N N -8.177 60.312 34.621 2.783 3.206 4.603 H372 872 47 # 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 872 C1 C2 SING Y N 1 872 C1 C6 DOUB Y N 2 872 C1 H1 SING N N 3 872 C2 F10 SING N N 4 872 C2 C3 DOUB Y N 5 872 C3 C11 SING N N 6 872 C3 C4 SING Y N 7 872 C4 C5 DOUB Y N 8 872 C4 H4 SING N N 9 872 C5 C6 SING Y N 10 872 C5 F9 SING N N 11 872 C6 F41 SING N N 12 872 C11 C12 SING N N 13 872 C11 H111 SING N N 14 872 C11 H112 SING N N 15 872 C12 C15 SING N N 16 872 C12 N20 SING N N 17 872 C12 H12 SING N N 18 872 C15 C16 SING N N 19 872 C15 H151 SING N N 20 872 C15 H152 SING N N 21 872 C16 N19 SING N N 22 872 C16 O22 DOUB N N 23 872 N19 C25 SING N N 24 872 N19 C30 SING N N 25 872 N20 H201 SING N N 26 872 N20 H202 SING N N 27 872 C25 C26 SING N N 28 872 C25 H251 SING N N 29 872 C25 H252 SING N N 30 872 C26 C27 SING N N 31 872 C26 H261 SING N N 32 872 C26 H262 SING N N 33 872 C27 N28 SING N N 34 872 C27 H271 SING N N 35 872 C27 H272 SING N N 36 872 N28 C29 SING N N 37 872 N28 HN28 SING N N 38 872 C29 C30 SING N N 39 872 C29 O39 DOUB N N 40 872 C30 C37 SING N N 41 872 C30 H30 SING N N 42 872 C37 C42 SING N N 43 872 C37 H371 SING N N 44 872 C37 H372 SING N N 45 872 C42 F47 SING N N 46 872 C42 F45 SING N N 47 872 C42 F46 SING N N 48 # 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 872 SMILES ACDLabs 10.04 "O=C(N1C(C(=O)NCCC1)CC(F)(F)F)CC(N)Cc2cc(F)c(F)cc2F" 872 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc2cc(F)c(F)cc2F" 872 SMILES CACTVS 3.341 "N[CH](CC(=O)N1CCCNC(=O)[CH]1CC(F)(F)F)Cc2cc(F)c(F)cc2F" 872 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N" 872 SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N" 872 InChI InChI 1.03 "InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14?/m1/s1" 872 InChIKey InChI 1.03 RMDAPSXWBVPVOG-IAPIXIRKSA-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 872 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one" 872 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-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 872 "Create component" 2006-10-02 RCSB 872 "Modify descriptor" 2011-06-04 RCSB #