data_BCQ # _chem_comp.id BCQ _chem_comp.name "N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-YL]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H42 N4 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-08 _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 662.817 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BCQ _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 2FYE _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 BCQ N3 N3 N 0 1 N N N 34.562 4.133 49.648 -0.354 -4.138 -1.395 N3 BCQ 1 BCQ O6 O6 O 0 1 N N N 32.827 1.797 49.607 -1.519 -6.502 -2.292 O6 BCQ 2 BCQ C2 C2 C 0 1 N N N 34.289 3.292 50.880 -0.731 -5.181 -0.426 C2 BCQ 3 BCQ C3 C3 C 0 1 N N N 32.984 2.516 50.830 -1.895 -5.984 -1.017 C3 BCQ 4 BCQ C4 C4 C 0 1 N N N 34.183 3.462 48.352 -0.200 -4.543 -2.803 C4 BCQ 5 BCQ C5 C5 C 0 1 N N N 32.901 2.652 48.444 -1.404 -5.401 -3.192 C5 BCQ 6 BCQ C1 C1 C 0 1 N N N 34.993 5.405 49.731 -0.163 -2.860 -1.010 C1 BCQ 7 BCQ O1 O1 O 0 1 N N N 35.362 5.856 50.818 0.039 -1.998 -1.842 O1 BCQ 8 BCQ N N N 0 1 N N N 35.126 6.144 48.635 -0.195 -2.539 0.299 N BCQ 9 BCQ CA CA C 0 1 N N R 35.567 7.529 48.751 -0.102 -1.137 0.712 CA BCQ 10 BCQ O O O 0 1 N N N 33.264 8.116 48.916 -1.845 -0.800 -0.843 O BCQ 11 BCQ C C C 0 1 N N N 34.405 8.323 49.320 -1.250 -0.361 0.118 C BCQ 12 BCQ C03 C03 C 0 1 N N N 35.954 8.100 47.386 1.221 -0.547 0.219 C03 BCQ 13 BCQ C09 C09 C 0 1 N N N 36.935 5.900 46.003 3.988 -0.575 0.189 C09 BCQ 14 BCQ S04 S04 S 0 1 N N N 37.522 7.466 46.719 2.603 -1.480 0.933 S04 BCQ 15 BCQ C12 C12 C 0 1 N N N 38.104 5.047 45.620 5.289 -1.183 0.646 C12 BCQ 16 BCQ C16 C16 C 0 1 N N S 38.965 5.286 44.600 5.920 -1.022 2.010 C16 BCQ 17 BCQ C13 C13 C 0 1 N N N 38.694 4.125 46.415 6.084 -1.951 -0.073 C13 BCQ 18 BCQ C18 C18 C 0 1 N N N 38.758 6.286 43.465 6.227 0.452 2.282 C18 BCQ 19 BCQ C17 C17 C 0 1 N N N 38.231 3.726 47.802 5.814 -2.356 -1.499 C17 BCQ 20 BCQ N14 N14 N 0 1 N N N 39.897 3.798 45.847 7.196 -2.337 0.653 N14 BCQ 21 BCQ O15 O15 O 0 1 N N N 39.955 4.361 44.672 7.136 -1.783 1.955 O15 BCQ 22 BCQ O05 O05 O 0 1 N N N 38.388 7.184 47.812 2.584 -2.803 0.415 O05 BCQ 23 BCQ O06 O06 O 0 1 N N N 37.937 8.319 45.648 2.620 -1.277 2.339 O06 BCQ 24 BCQ N2 N2 N 0 1 N N N 34.659 9.101 50.363 -1.615 0.819 0.656 N2 BCQ 25 BCQ CA2 CA2 C 0 1 N N S 33.629 9.992 50.874 -2.731 1.573 0.080 CA2 BCQ 26 BCQ CB2 CB2 C 0 1 N N N 33.446 9.781 52.380 -4.048 1.064 0.668 CB2 BCQ 27 BCQ CG2 CG2 C 0 1 Y N N 32.790 8.151 54.209 -5.571 -0.887 0.817 CG2 BCQ 28 BCQ CD1 CD1 C 0 1 Y N N 31.670 8.704 54.847 -6.749 -0.736 0.108 CD1 BCQ 29 BCQ CD2 CD2 C 0 1 Y N N 33.720 7.410 54.956 -5.583 -1.502 2.054 CD2 BCQ 30 BCQ CE1 CE1 C 0 1 Y N N 31.487 8.516 56.208 -7.939 -1.196 0.640 CE1 BCQ 31 BCQ CE2 CE2 C 0 1 Y N N 33.529 7.229 56.314 -6.774 -1.958 2.588 CE2 BCQ 32 BCQ CZ CZ C 0 1 Y N N 32.415 7.779 56.940 -7.951 -1.807 1.880 CZ BCQ 33 BCQ CB8 CB8 C 0 1 N N N 33.003 8.361 52.725 -4.273 -0.386 0.237 CB8 BCQ 34 BCQ C7A C7A C 0 1 N N N 35.135 11.934 51.402 -1.313 3.597 -0.286 C7A BCQ 35 BCQ CT CT C 0 1 N N N 33.954 11.452 50.559 -2.566 3.059 0.407 CT BCQ 36 BCQ C4A C4A C 0 1 Y N N 36.595 13.144 53.567 0.351 5.800 -0.766 C4A BCQ 37 BCQ C1A C1A C 0 1 Y N N 38.703 12.900 55.422 2.656 6.493 -2.128 C1A BCQ 38 BCQ C2A C2A C 0 1 Y N N 38.443 14.127 54.821 1.426 6.604 -2.749 C2A BCQ 39 BCQ C3A C3A C 0 1 Y N N 37.394 14.249 53.901 0.274 6.258 -2.068 C3A BCQ 40 BCQ C5A C5A C 0 1 Y N N 36.870 11.907 54.182 1.581 5.694 -0.143 C5A BCQ 41 BCQ C6A C6A C 0 1 Y N N 37.920 11.790 55.108 2.733 6.036 -0.825 C6A BCQ 42 BCQ S1 S1 S 0 1 N N N 35.163 13.333 52.569 -1.117 5.359 0.102 S1 BCQ 43 BCQ O1A O1A O 0 1 N N N 35.345 14.522 51.816 -2.110 6.149 -0.537 O1A BCQ 44 BCQ O2 O2 O 0 1 N N N 34.047 13.262 53.469 -0.752 5.558 1.460 O2 BCQ 45 BCQ H21 1H2 H 0 1 N N N 34.213 3.987 51.729 0.118 -5.841 -0.247 H21 BCQ 46 BCQ H22 2H2 H 0 1 N N N 35.110 2.567 50.983 -1.041 -4.718 0.511 H22 BCQ 47 BCQ H31 1H3 H 0 1 N N N 32.994 1.786 51.652 -2.143 -6.808 -0.349 H31 BCQ 48 BCQ H32 2H3 H 0 1 N N N 32.150 3.227 50.927 -2.763 -5.335 -1.130 H32 BCQ 49 BCQ H41 1H4 H 0 1 N N N 34.993 2.763 48.097 -0.158 -3.659 -3.440 H41 BCQ 50 BCQ H42 2H4 H 0 1 N N N 34.042 4.243 47.590 0.716 -5.122 -2.915 H42 BCQ 51 BCQ H51 1H5 H 0 1 N N N 32.072 3.371 48.522 -1.272 -5.774 -4.208 H51 BCQ 52 BCQ H52 2H5 H 0 1 N N N 32.837 2.015 47.550 -2.309 -4.795 -3.143 H52 BCQ 53 BCQ HN HN H 0 1 N N N 34.925 5.753 47.737 -0.280 -3.237 0.967 HN BCQ 54 BCQ HA HA H 0 1 N N N 36.453 7.587 49.400 -0.145 -1.075 1.799 HA BCQ 55 BCQ H031 1H03 H 0 0 N N N 36.085 9.184 47.523 1.290 0.497 0.526 H031 BCQ 56 BCQ H032 2H03 H 0 0 N N N 35.156 7.841 46.674 1.264 -0.609 -0.869 H032 BCQ 57 BCQ H091 1H09 H 0 0 N N N 36.325 5.367 46.747 3.946 0.469 0.497 H091 BCQ 58 BCQ H092 2H09 H 0 0 N N N 36.330 6.112 45.109 3.920 -0.636 -0.897 H092 BCQ 59 BCQ H16 H16 H 0 1 N N N 39.173 6.319 44.285 5.260 -1.419 2.781 H16 BCQ 60 BCQ H181 1H18 H 0 0 N N N 37.818 6.056 42.941 6.897 0.832 1.510 H181 BCQ 61 BCQ H182 2H18 H 0 0 N N N 39.598 6.217 42.758 5.300 1.025 2.271 H182 BCQ 62 BCQ H183 3H18 H 0 0 N N N 38.708 7.305 43.878 6.704 0.550 3.257 H183 BCQ 63 BCQ H171 1H17 H 0 0 N N N 37.702 2.763 47.749 6.625 -2.991 -1.856 H171 BCQ 64 BCQ H172 2H17 H 0 0 N N N 37.552 4.496 48.197 4.874 -2.904 -1.550 H172 BCQ 65 BCQ H173 3H17 H 0 0 N N N 39.102 3.629 48.466 5.750 -1.465 -2.124 H173 BCQ 66 BCQ HN14 HN14 H 0 0 N N N 40.646 4.128 46.421 7.909 -2.904 0.321 HN14 BCQ 67 BCQ HN2 HN2 H 0 1 N N N 35.559 9.075 50.798 -1.139 1.170 1.425 HN2 BCQ 68 BCQ HA2 HA2 H 0 1 N N N 32.682 9.750 50.370 -2.740 1.438 -1.002 HA2 BCQ 69 BCQ HB21 1HB2 H 0 0 N N N 32.659 10.469 52.721 -4.004 1.117 1.756 HB21 BCQ 70 BCQ HB22 2HB2 H 0 0 N N N 34.407 9.976 52.878 -4.870 1.683 0.308 HB22 BCQ 71 BCQ HD1 HD1 H 0 1 N N N 30.951 9.276 54.279 -6.739 -0.259 -0.861 HD1 BCQ 72 BCQ HD2 HD2 H 0 1 N N N 34.584 6.982 54.470 -4.663 -1.621 2.607 HD2 BCQ 73 BCQ HE1 HE1 H 0 1 N N N 30.625 8.941 56.701 -8.859 -1.077 0.087 HE1 BCQ 74 BCQ HE2 HE2 H 0 1 N N N 34.245 6.660 56.889 -6.784 -2.435 3.557 HE2 BCQ 75 BCQ HZ HZ H 0 1 N N N 32.269 7.634 58.000 -8.882 -2.165 2.296 HZ BCQ 76 BCQ HB81 1HB8 H 0 0 N N N 33.804 7.678 52.406 -4.317 -0.439 -0.851 HB81 BCQ 77 BCQ HB82 2HB8 H 0 0 N N N 32.053 8.160 52.208 -3.452 -1.004 0.597 HB82 BCQ 78 BCQ H7A1 1H7A H 0 0 N N N 35.775 12.343 50.607 -0.439 3.049 0.065 H7A1 BCQ 79 BCQ H7A2 2H7A H 0 0 N N N 35.386 11.064 52.027 -1.411 3.471 -1.364 H7A2 BCQ 80 BCQ HT1 1HT H 0 1 N N N 33.075 12.070 50.793 -3.440 3.607 0.055 HT1 BCQ 81 BCQ HT2 2HT H 0 1 N N N 34.212 11.541 49.493 -2.468 3.184 1.485 HT2 BCQ 82 BCQ H1A H1A H 0 1 N N N 39.512 12.807 56.132 3.556 6.763 -2.660 H1A BCQ 83 BCQ H2A H2A H 0 1 N N N 39.050 14.986 55.064 1.365 6.961 -3.767 H2A BCQ 84 BCQ H3A H3A H 0 1 N N N 37.197 15.207 53.442 -0.687 6.344 -2.554 H3A BCQ 85 BCQ H5A H5A H 0 1 N N N 36.270 11.043 53.940 1.641 5.337 0.874 H5A BCQ 86 BCQ H6A H6A H 0 1 N N N 38.121 10.838 55.578 3.694 5.950 -0.340 H6A BCQ 87 # 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 BCQ N3 C2 SING N N 1 BCQ N3 C4 SING N N 2 BCQ N3 C1 SING N N 3 BCQ O6 C3 SING N N 4 BCQ O6 C5 SING N N 5 BCQ C2 C3 SING N N 6 BCQ C2 H21 SING N N 7 BCQ C2 H22 SING N N 8 BCQ C3 H31 SING N N 9 BCQ C3 H32 SING N N 10 BCQ C4 C5 SING N N 11 BCQ C4 H41 SING N N 12 BCQ C4 H42 SING N N 13 BCQ C5 H51 SING N N 14 BCQ C5 H52 SING N N 15 BCQ C1 O1 DOUB N N 16 BCQ C1 N SING N N 17 BCQ N CA SING N N 18 BCQ N HN SING N N 19 BCQ CA C SING N N 20 BCQ CA C03 SING N N 21 BCQ CA HA SING N N 22 BCQ O C DOUB N N 23 BCQ C N2 SING N N 24 BCQ C03 S04 SING N N 25 BCQ C03 H031 SING N N 26 BCQ C03 H032 SING N N 27 BCQ C09 S04 SING N N 28 BCQ C09 C12 SING N N 29 BCQ C09 H091 SING N N 30 BCQ C09 H092 SING N N 31 BCQ S04 O05 DOUB N N 32 BCQ S04 O06 DOUB N N 33 BCQ C12 C16 SING N N 34 BCQ C12 C13 DOUB N N 35 BCQ C16 C18 SING N N 36 BCQ C16 O15 SING N N 37 BCQ C16 H16 SING N N 38 BCQ C13 C17 SING N N 39 BCQ C13 N14 SING N N 40 BCQ C18 H181 SING N N 41 BCQ C18 H182 SING N N 42 BCQ C18 H183 SING N N 43 BCQ C17 H171 SING N N 44 BCQ C17 H172 SING N N 45 BCQ C17 H173 SING N N 46 BCQ N14 O15 SING N N 47 BCQ N14 HN14 SING N N 48 BCQ N2 CA2 SING N N 49 BCQ N2 HN2 SING N N 50 BCQ CA2 CB2 SING N N 51 BCQ CA2 CT SING N N 52 BCQ CA2 HA2 SING N N 53 BCQ CB2 CB8 SING N N 54 BCQ CB2 HB21 SING N N 55 BCQ CB2 HB22 SING N N 56 BCQ CG2 CD1 DOUB Y N 57 BCQ CG2 CD2 SING Y N 58 BCQ CG2 CB8 SING N N 59 BCQ CD1 CE1 SING Y N 60 BCQ CD1 HD1 SING N N 61 BCQ CD2 CE2 DOUB Y N 62 BCQ CD2 HD2 SING N N 63 BCQ CE1 CZ DOUB Y N 64 BCQ CE1 HE1 SING N N 65 BCQ CE2 CZ SING Y N 66 BCQ CE2 HE2 SING N N 67 BCQ CZ HZ SING N N 68 BCQ CB8 HB81 SING N N 69 BCQ CB8 HB82 SING N N 70 BCQ C7A CT SING N N 71 BCQ C7A S1 SING N N 72 BCQ C7A H7A1 SING N N 73 BCQ C7A H7A2 SING N N 74 BCQ CT HT1 SING N N 75 BCQ CT HT2 SING N N 76 BCQ C4A C3A DOUB Y N 77 BCQ C4A C5A SING Y N 78 BCQ C4A S1 SING N N 79 BCQ C1A C2A DOUB Y N 80 BCQ C1A C6A SING Y N 81 BCQ C1A H1A SING N N 82 BCQ C2A C3A SING Y N 83 BCQ C2A H2A SING N N 84 BCQ C3A H3A SING N N 85 BCQ C5A C6A DOUB Y N 86 BCQ C5A H5A SING N N 87 BCQ C6A H6A SING N N 88 BCQ S1 O1A DOUB N N 89 BCQ S1 O2 DOUB N N 90 # 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 BCQ SMILES ACDLabs 10.04 "O=S(=O)(CC1=C(NOC1C)C)CC(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCc3ccccc3)NC(=O)N4CCOCC4" BCQ SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1ONC(=C1C[S](=O)(=O)C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4)C" BCQ SMILES CACTVS 3.341 "C[CH]1ONC(=C1C[S](=O)(=O)C[CH](NC(=O)N2CCOCC2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4)C" BCQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1C(=C(NO1)C)CS(=O)(=O)C[C@@H](C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4" BCQ SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(=C(NO1)C)CS(=O)(=O)CC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4" BCQ InChI InChI 1.03 "InChI=1S/C31H42N4O8S2/c1-23-28(24(2)43-34-23)21-44(38,39)22-29(33-31(37)35-16-18-42-19-17-35)30(36)32-26(14-13-25-9-5-3-6-10-25)15-20-45(40,41)27-11-7-4-8-12-27/h3-12,24,26,29,34H,13-22H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,29-/m0/s1" BCQ InChIKey InChI 1.03 KPLOSZKQTFPNFM-MIUCGUHXSA-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 BCQ "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R)-1-[({[(5S)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl}sulfonyl)methyl]-2-oxo-2-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}amino)ethyl]morpholine-4-carboxamide" BCQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R)-3-[(3,5-dimethyl-2,5-dihydro-1,2-oxazol-4-yl)methylsulfonyl]-1-oxo-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]morpholine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BCQ "Create component" 2006-02-08 RCSB BCQ "Modify descriptor" 2011-06-04 RCSB #