data_851 # _chem_comp.id 851 _chem_comp.name "N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-15 _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 504.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 851 _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 3GTA _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 851 O16 O16 O 0 1 N N N 68.743 55.934 49.260 0.519 -1.026 0.663 O16 851 1 851 C15 C15 C 0 1 N N N 68.551 55.056 50.119 1.139 -0.101 1.144 C15 851 2 851 C8 C8 C 0 1 N N S 67.868 55.526 51.439 2.626 0.006 0.922 C8 851 3 851 C9 C9 C 0 1 N N N 66.340 55.214 51.500 2.941 1.320 0.206 C9 851 4 851 C14 C14 C 0 1 N N N 65.707 55.343 52.919 4.451 1.429 -0.019 C14 851 5 851 C13 C13 C 0 1 N N N 64.205 54.981 52.917 4.766 2.744 -0.736 C13 851 6 851 C12 C12 C 0 1 N N N 63.414 55.839 51.903 4.046 2.774 -2.086 C12 851 7 851 C11 C11 C 0 1 N N N 64.017 55.774 50.479 2.536 2.665 -1.861 C11 851 8 851 C10 C10 C 0 1 N N N 65.538 56.067 50.465 2.221 1.351 -1.144 C10 851 9 851 N7 N7 N 0 1 N N N 68.129 56.947 51.753 3.080 -1.119 0.101 N7 851 10 851 C5 C5 C 0 1 N N N 68.545 57.370 52.953 4.359 -1.535 0.176 C5 851 11 851 O6 O6 O 0 1 N N N 68.687 56.631 53.932 5.135 -0.978 0.924 O6 851 12 851 C3 C3 C 0 1 N N S 68.821 58.880 53.095 4.826 -2.692 -0.669 C3 851 13 851 C4 C4 C 0 1 N N N 70.241 59.246 52.623 4.011 -3.940 -0.320 C4 851 14 851 N2 N2 N 0 1 N N N 68.495 59.262 54.500 6.249 -2.948 -0.406 N2 851 15 851 C1 C1 C 0 1 N N N 67.069 59.411 54.886 6.886 -3.608 -1.553 C1 851 16 851 N17 N17 N 0 1 N N N 68.912 53.768 49.869 0.497 0.834 1.871 N17 851 17 851 C21 C21 C 0 1 N N N 68.877 52.651 50.829 1.123 2.006 2.510 C21 851 18 851 C20 C20 C 0 1 N N N 69.774 51.597 50.185 0.170 2.381 3.672 C20 851 19 851 C19 C19 C 0 1 N N N 69.630 51.837 48.686 -1.218 2.090 3.043 C19 851 20 851 C18 C18 C 0 1 N N S 69.389 53.353 48.538 -0.946 0.858 2.154 C18 851 21 851 C22 C22 C 0 1 Y N N 68.475 53.676 47.352 -1.719 0.971 0.866 C22 851 22 851 N26 N26 N 0 1 Y N N 68.943 54.188 46.202 -2.753 0.271 0.583 N26 851 23 851 C25 C25 C 0 1 Y N N 67.899 54.390 45.327 -3.345 0.478 -0.607 C25 851 24 851 C30 C30 C 0 1 Y N N 68.001 54.903 44.016 -4.489 -0.147 -1.170 C30 851 25 851 C29 C29 C 0 1 Y N N 66.786 55.029 43.282 -4.932 0.225 -2.428 C29 851 26 851 C28 C28 C 0 1 Y N N 65.549 54.656 43.823 -4.268 1.205 -3.146 C28 851 27 851 C27 C27 C 0 1 Y N N 65.458 54.151 45.111 -3.157 1.822 -2.614 C27 851 28 851 C24 C24 C 0 1 Y N N 66.660 54.025 45.861 -2.691 1.466 -1.350 C24 851 29 851 S23 S23 S 0 1 Y N N 66.778 53.430 47.466 -1.331 2.052 -0.396 S23 851 30 851 C31 C31 C 0 1 Y N N 69.235 55.304 43.470 -5.207 -1.197 -0.412 C31 851 31 851 C36 C36 C 0 1 Y N N 70.149 56.069 44.245 -6.591 -1.125 -0.256 C36 851 32 851 C35 C35 C 0 1 Y N N 71.373 56.499 43.729 -7.255 -2.107 0.450 C35 851 33 851 C34 C34 C 0 1 Y N N 71.714 56.187 42.420 -6.551 -3.161 1.004 C34 851 34 851 C33 C33 C 0 1 Y N N 70.844 55.447 41.632 -5.178 -3.238 0.853 C33 851 35 851 C32 C32 C 0 1 Y N N 69.621 55.010 42.139 -4.503 -2.265 0.144 C32 851 36 851 H8 H8 H 0 1 N N N 68.348 54.921 52.223 3.139 -0.016 1.884 H8 851 37 851 H9 H9 H 0 1 N N N 66.263 54.150 51.232 2.603 2.158 0.817 H9 851 38 851 H14 H14 H 0 1 N N N 66.233 54.659 53.602 4.964 1.408 0.942 H14 851 39 851 H14A H14A H 0 0 N N N 65.806 56.390 53.243 4.788 0.592 -0.630 H14A 851 40 851 H13 H13 H 0 1 N N N 64.097 53.921 52.644 4.428 3.581 -0.125 H13 851 41 851 H13A H13A H 0 0 N N N 63.802 55.175 53.922 5.841 2.821 -0.896 H13A 851 42 851 H12 H12 H 0 1 N N N 62.380 55.466 51.862 4.271 3.711 -2.596 H12 851 43 851 H12A H12A H 0 0 N N N 63.457 56.885 52.240 4.384 1.937 -2.697 H12A 851 44 851 H11 H11 H 0 1 N N N 63.853 54.763 50.077 2.199 3.503 -1.250 H11 851 45 851 H11A H11A H 0 0 N N N 63.521 56.543 49.869 2.023 2.687 -2.822 H11A 851 46 851 H10 H10 H 0 1 N N N 65.686 57.130 50.707 2.559 0.514 -1.755 H10 851 47 851 H10A H10A H 0 0 N N N 65.913 55.807 49.464 1.146 1.273 -0.984 H10A 851 48 851 HN7 HN7 H 0 1 N N N 67.988 57.626 51.033 2.459 -1.565 -0.497 HN7 851 49 851 H3 H3 H 0 1 N N N 68.179 59.475 52.429 4.689 -2.451 -1.723 H3 851 50 851 H4 H4 H 0 1 N N N 70.252 59.333 51.527 4.148 -4.181 0.734 H4 851 51 851 H4A H4A H 0 1 N N N 70.540 60.206 53.070 2.956 -3.750 -0.515 H4A 851 52 851 H4B H4B H 0 1 N N N 70.945 58.460 52.935 4.349 -4.777 -0.931 H4B 851 53 851 HN2 HN2 H 0 1 N N N 68.874 58.545 55.085 6.731 -2.095 -0.166 HN2 851 54 851 H1 H1 H 0 1 N N N 66.987 59.448 55.982 6.802 -2.969 -2.432 H1 851 55 851 H1A H1A H 0 1 N N N 66.669 60.341 54.457 7.938 -3.785 -1.332 H1A 851 56 851 H1B H1B H 0 1 N N N 66.495 58.554 54.504 6.390 -4.559 -1.747 H1B 851 57 851 H21 H21 H 0 1 N N N 69.257 52.955 51.815 2.109 1.745 2.896 H21 851 58 851 H21A H21A H 0 0 N N N 67.857 52.284 51.017 1.199 2.829 1.800 H21A 851 59 851 H20 H20 H 0 1 N N N 70.819 51.714 50.507 0.346 1.747 4.541 H20 851 60 851 H20A H20A H 0 0 N N N 69.487 50.575 50.472 0.268 3.435 3.933 H20A 851 61 851 H19 H19 H 0 1 N N N 70.541 51.531 48.150 -1.951 1.858 3.815 H19 851 62 851 H19A H19A H 0 0 N N N 68.806 51.249 48.256 -1.550 2.933 2.436 H19A 851 63 851 H18 H18 H 0 1 N N N 70.288 53.930 48.273 -1.235 -0.050 2.684 H18 851 64 851 H29 H29 H 0 1 N N N 66.820 55.424 42.278 -5.802 -0.254 -2.852 H29 851 65 851 H28 H28 H 0 1 N N N 64.654 54.763 43.229 -4.622 1.487 -4.126 H28 851 66 851 H27 H27 H 0 1 N N N 64.506 53.863 45.531 -2.644 2.586 -3.179 H27 851 67 851 H36 H36 H 0 1 N N N 69.889 56.325 45.262 -7.142 -0.303 -0.688 H36 851 68 851 H35 H35 H 0 1 N N N 72.051 57.071 44.345 -8.327 -2.053 0.572 H35 851 69 851 H34 H34 H 0 1 N N N 72.658 56.521 42.014 -7.074 -3.927 1.557 H34 851 70 851 H33 H33 H 0 1 N N N 71.117 55.207 40.615 -4.633 -4.063 1.288 H33 851 71 851 H32 H32 H 0 1 N N N 68.957 54.438 41.507 -3.432 -2.328 0.023 H32 851 72 # 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 851 O16 C15 DOUB N N 1 851 C15 C8 SING N N 2 851 C15 N17 SING N N 3 851 C8 C9 SING N N 4 851 C8 N7 SING N N 5 851 C9 C14 SING N N 6 851 C9 C10 SING N N 7 851 C14 C13 SING N N 8 851 C13 C12 SING N N 9 851 C12 C11 SING N N 10 851 C11 C10 SING N N 11 851 N7 C5 SING N N 12 851 C5 O6 DOUB N N 13 851 C5 C3 SING N N 14 851 C3 C4 SING N N 15 851 C3 N2 SING N N 16 851 N2 C1 SING N N 17 851 N17 C21 SING N N 18 851 N17 C18 SING N N 19 851 C21 C20 SING N N 20 851 C20 C19 SING N N 21 851 C19 C18 SING N N 22 851 C18 C22 SING N N 23 851 C22 N26 DOUB Y N 24 851 C22 S23 SING Y N 25 851 N26 C25 SING Y N 26 851 C25 C30 DOUB Y N 27 851 C25 C24 SING Y N 28 851 C30 C29 SING Y N 29 851 C30 C31 SING Y N 30 851 C29 C28 DOUB Y N 31 851 C28 C27 SING Y N 32 851 C27 C24 DOUB Y N 33 851 C24 S23 SING Y N 34 851 C31 C36 DOUB Y N 35 851 C31 C32 SING Y N 36 851 C36 C35 SING Y N 37 851 C35 C34 DOUB Y N 38 851 C34 C33 SING Y N 39 851 C33 C32 DOUB Y N 40 851 C8 H8 SING N N 41 851 C9 H9 SING N N 42 851 C14 H14 SING N N 43 851 C14 H14A SING N N 44 851 C13 H13 SING N N 45 851 C13 H13A SING N N 46 851 C12 H12 SING N N 47 851 C12 H12A SING N N 48 851 C11 H11 SING N N 49 851 C11 H11A SING N N 50 851 C10 H10 SING N N 51 851 C10 H10A SING N N 52 851 N7 HN7 SING N N 53 851 C3 H3 SING N N 54 851 C4 H4 SING N N 55 851 C4 H4A SING N N 56 851 C4 H4B SING N N 57 851 N2 HN2 SING N N 58 851 C1 H1 SING N N 59 851 C1 H1A SING N N 60 851 C1 H1B SING N N 61 851 C21 H21 SING N N 62 851 C21 H21A SING N N 63 851 C20 H20 SING N N 64 851 C20 H20A SING N N 65 851 C19 H19 SING N N 66 851 C19 H19A SING N N 67 851 C18 H18 SING N N 68 851 C29 H29 SING N N 69 851 C28 H28 SING N N 70 851 C27 H27 SING N N 71 851 C36 H36 SING N N 72 851 C35 H35 SING N N 73 851 C34 H34 SING N N 74 851 C33 H33 SING N N 75 851 C32 H32 SING N N 76 # 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 851 SMILES ACDLabs 10.04 "O=C(NC(C(=O)N4CCCC4c1nc2c(cccc2s1)c3ccccc3)C5CCCCC5)C(NC)C" 851 SMILES_CANONICAL CACTVS 3.341 "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3sc4cccc(c5ccccc5)c4n3" 851 SMILES CACTVS 3.341 "CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3sc4cccc(c5ccccc5)c4n3" 851 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc4c(cccc4s3)c5ccccc5)NC" 851 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc4c(cccc4s3)c5ccccc5)NC" 851 InChI InChI 1.03 "InChI=1S/C29H36N4O2S/c1-19(30-2)27(34)31-25(21-13-7-4-8-14-21)29(35)33-18-10-16-23(33)28-32-26-22(15-9-17-24(26)36-28)20-11-5-3-6-12-20/h3,5-6,9,11-12,15,17,19,21,23,25,30H,4,7-8,10,13-14,16,18H2,1-2H3,(H,31,34)/t19-,23-,25-/m0/s1" 851 InChIKey InChI 1.03 ZMBDQSBUBMMIRB-QXWFJRNPSA-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 851 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide" 851 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylamino-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 851 "Create component" 2009-04-15 RCSB 851 "Modify aromatic_flag" 2011-06-04 RCSB 851 "Modify descriptor" 2011-06-04 RCSB #