data_CPX # _chem_comp.id CPX _chem_comp.name "N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H38 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-11 _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 446.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CPX _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 1RTL _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 CPX O27 O27 O 0 1 N N N 4.826 30.830 12.265 -3.927 0.862 1.214 O27 CPX 1 CPX C17 C17 C 0 1 N N N 6.625 23.469 16.746 7.721 2.674 0.120 C17 CPX 2 CPX C16 C16 C 0 1 N N N 5.302 22.885 16.304 7.658 1.610 -0.978 C16 CPX 3 CPX C12 C12 C 0 1 N N N 6.537 22.611 15.488 6.390 2.360 -0.566 C12 CPX 4 CPX C26 C26 C 0 1 N N N 5.802 31.463 11.792 -3.877 0.492 0.057 C26 CPX 5 CPX N4 N4 N 0 1 N N N 6.245 32.749 11.929 -4.935 0.680 -0.757 N4 CPX 6 CPX C29 C29 C 0 1 N N N 6.040 34.104 12.464 -6.145 1.329 -0.247 C29 CPX 7 CPX C30 C30 C 0 1 N N N 7.202 34.678 13.424 -6.920 1.983 -1.404 C30 CPX 8 CPX C32 C32 C 0 1 N N N 8.122 35.618 12.615 -8.306 1.306 -1.445 C32 CPX 9 CPX C31 C31 C 0 1 N N N 7.497 35.750 11.219 -8.506 0.765 -0.008 C31 CPX 10 CPX C28 C28 C 0 1 N N N 6.061 35.168 11.302 -7.087 0.277 0.375 C28 CPX 11 CPX N3 N3 N 0 1 N N N 6.675 30.783 10.939 -2.764 -0.105 -0.412 N3 CPX 12 CPX C13 C13 C 0 1 N N S 6.819 29.448 10.432 -1.614 -0.309 0.473 C13 CPX 13 CPX C19 C19 C 0 1 N N N 7.607 29.719 9.135 -1.801 -1.607 1.261 C19 CPX 14 CPX C22 C22 C 0 1 N N N 8.557 28.573 8.783 -0.669 -1.753 2.279 C22 CPX 15 CPX C18 C18 C 0 1 N N N 6.586 30.085 8.069 -3.144 -1.570 1.993 C18 CPX 16 CPX C14 C14 C 0 1 N N N 7.514 28.543 11.482 -0.356 -0.399 -0.352 C14 CPX 17 CPX O15 O15 O 0 1 N N N 8.296 29.129 12.285 -0.396 -0.861 -1.472 O15 CPX 18 CPX N2 N2 N 0 1 N N N 7.252 27.194 11.560 0.815 0.035 0.156 N2 CPX 19 CPX C6 C6 C 0 1 N N R 7.858 26.397 12.596 2.132 -0.107 -0.483 C6 CPX 20 CPX C8 C8 C 0 1 N N S 6.746 25.194 12.691 3.167 0.560 0.447 C8 CPX 21 CPX C9 C9 C 0 1 N N N 5.758 25.787 12.026 2.302 1.531 1.293 C9 CPX 22 CPX C7 C7 C 0 1 N N N 6.409 26.328 10.719 0.989 0.724 1.448 C7 CPX 23 CPX N1 N1 N 0 1 N N N 6.267 24.676 14.057 4.169 1.298 -0.326 N1 CPX 24 CPX C10 C10 C 0 1 N N N 6.834 23.407 14.234 5.359 1.601 0.229 C10 CPX 25 CPX O11 O11 O 0 1 N N N 7.639 22.818 13.442 5.600 1.263 1.368 O11 CPX 26 CPX C25 C25 C 0 1 N N N 9.243 26.084 12.889 2.475 -1.586 -0.668 C25 CPX 27 CPX C24 C24 C 0 1 N N N 9.566 25.284 14.179 2.584 -2.330 0.638 C24 CPX 28 CPX O5 O5 O 0 1 N N N 9.821 24.093 13.690 1.857 -3.267 0.862 O5 CPX 29 CPX C23 C23 C 0 1 N N N 10.438 27.001 12.914 1.595 -2.298 -1.710 C23 CPX 30 CPX C21 C21 C 0 1 N N N 10.907 26.614 11.536 2.868 -3.026 -2.172 C21 CPX 31 CPX C20 C20 C 0 1 N N N 10.052 25.367 11.744 3.659 -1.830 -1.619 C20 CPX 32 CPX H171 1H17 H 0 0 N N N 7.230 23.444 17.682 8.202 3.621 -0.125 H171 CPX 33 CPX H172 2H17 H 0 0 N N N 7.001 24.492 16.984 7.851 2.331 1.146 H172 CPX 34 CPX H161 1H16 H 0 0 N N N 4.295 23.309 16.081 7.747 0.567 -0.673 H161 CPX 35 CPX H162 2H16 H 0 0 N N N 4.527 22.247 16.789 8.098 1.857 -1.944 H162 CPX 36 CPX H12 H12 H 0 1 N N N 6.961 21.662 15.085 5.995 3.101 -1.262 H12 CPX 37 CPX HN4 HN4 H 0 1 N N N 6.370 32.982 10.944 -4.895 0.386 -1.680 HN4 CPX 38 CPX H29 H29 H 0 1 N N N 5.081 33.983 13.020 -5.881 2.081 0.497 H29 CPX 39 CPX H301 1H30 H 0 0 N N N 7.772 33.863 13.929 -7.032 3.052 -1.222 H301 CPX 40 CPX H302 2H30 H 0 0 N N N 6.790 35.173 14.334 -6.396 1.818 -2.345 H302 CPX 41 CPX H321 1H32 H 0 0 N N N 9.185 35.282 12.592 -9.079 2.034 -1.690 H321 CPX 42 CPX H322 2H32 H 0 0 N N N 8.297 36.600 13.114 -8.309 0.488 -2.165 H322 CPX 43 CPX H311 1H31 H 0 0 N N N 8.114 35.279 10.418 -8.836 1.559 0.662 H311 CPX 44 CPX H312 2H31 H 0 0 N N N 7.523 36.793 10.826 -9.214 -0.065 -0.003 H312 CPX 45 CPX H281 1H28 H 0 0 N N N 5.281 35.956 11.422 -6.893 -0.707 -0.051 H281 CPX 46 CPX H282 2H28 H 0 0 N N N 5.705 34.754 10.330 -6.971 0.255 1.459 H282 CPX 47 CPX HN3 HN3 H 0 1 N N N 7.390 31.426 10.599 -2.724 -0.399 -1.335 HN3 CPX 48 CPX H13 H13 H 0 1 N N N 5.883 28.879 10.226 -1.535 0.529 1.165 H13 CPX 49 CPX H19 H19 H 0 1 N N N 8.311 30.577 9.248 -1.784 -2.454 0.575 H19 CPX 50 CPX H221 1H22 H 0 0 N N N 8.013 27.601 8.728 -0.847 -2.632 2.898 H221 CPX 51 CPX H222 2H22 H 0 0 N N N 9.127 28.769 7.845 0.280 -1.865 1.754 H222 CPX 52 CPX H223 3H22 H 0 0 N N N 9.244 28.344 9.631 -0.632 -0.865 2.911 H223 CPX 53 CPX H181 1H18 H 0 0 N N N 5.925 30.932 8.366 -3.161 -0.723 2.679 H181 CPX 54 CPX H182 2H18 H 0 0 N N N 7.156 30.281 7.131 -3.951 -1.466 1.267 H182 CPX 55 CPX H183 3H18 H 0 0 N N N 5.786 29.318 7.945 -3.277 -2.495 2.554 H183 CPX 56 CPX H6 H6 H 0 1 N N N 8.114 27.106 13.418 2.124 0.396 -1.450 H6 CPX 57 CPX H8 H8 H 0 1 N N N 7.175 24.236 12.315 3.645 -0.185 1.083 H8 CPX 58 CPX H91 1H9 H 0 1 N N N 5.222 26.566 12.617 2.126 2.465 0.759 H91 CPX 59 CPX H92 2H9 H 0 1 N N N 4.876 25.128 11.850 2.762 1.719 2.264 H92 CPX 60 CPX H71 1H7 H 0 1 N N N 6.865 25.633 9.976 0.151 1.395 1.635 H71 CPX 61 CPX H72 2H7 H 0 1 N N N 5.783 26.757 9.903 1.083 -0.002 2.255 H72 CPX 62 CPX HN1 HN1 H 0 1 N N N 5.658 25.113 14.749 3.976 1.568 -1.237 HN1 CPX 63 CPX H24 H24 H 0 1 N N N 9.607 25.521 15.256 3.313 -2.024 1.374 H24 CPX 64 CPX H231 1H23 H 0 0 N N N 11.157 26.905 13.761 0.848 -2.959 -1.271 H231 CPX 65 CPX H232 2H23 H 0 0 N N N 10.267 28.082 13.128 1.179 -1.626 -2.461 H232 CPX 66 CPX H211 1H21 H 0 0 N N N 11.988 26.557 11.269 3.055 -3.958 -1.639 H211 CPX 67 CPX H212 2H21 H 0 0 N N N 10.779 27.283 10.654 2.940 -3.135 -3.254 H212 CPX 68 CPX H201 1H20 H 0 0 N N N 9.507 24.922 10.879 3.807 -1.031 -2.345 H201 CPX 69 CPX H202 2H20 H 0 0 N N N 10.545 24.388 11.947 4.579 -2.114 -1.107 H202 CPX 70 # 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 CPX O27 C26 DOUB N N 1 CPX C17 C16 SING N N 2 CPX C17 C12 SING N N 3 CPX C17 H171 SING N N 4 CPX C17 H172 SING N N 5 CPX C16 C12 SING N N 6 CPX C16 H161 SING N N 7 CPX C16 H162 SING N N 8 CPX C12 C10 SING N N 9 CPX C12 H12 SING N N 10 CPX C26 N4 SING N N 11 CPX C26 N3 SING N N 12 CPX N4 C29 SING N N 13 CPX N4 HN4 SING N N 14 CPX C29 C30 SING N N 15 CPX C29 C28 SING N N 16 CPX C29 H29 SING N N 17 CPX C30 C32 SING N N 18 CPX C30 H301 SING N N 19 CPX C30 H302 SING N N 20 CPX C32 C31 SING N N 21 CPX C32 H321 SING N N 22 CPX C32 H322 SING N N 23 CPX C31 C28 SING N N 24 CPX C31 H311 SING N N 25 CPX C31 H312 SING N N 26 CPX C28 H281 SING N N 27 CPX C28 H282 SING N N 28 CPX N3 C13 SING N N 29 CPX N3 HN3 SING N N 30 CPX C13 C19 SING N N 31 CPX C13 C14 SING N N 32 CPX C13 H13 SING N N 33 CPX C19 C22 SING N N 34 CPX C19 C18 SING N N 35 CPX C19 H19 SING N N 36 CPX C22 H221 SING N N 37 CPX C22 H222 SING N N 38 CPX C22 H223 SING N N 39 CPX C18 H181 SING N N 40 CPX C18 H182 SING N N 41 CPX C18 H183 SING N N 42 CPX C14 O15 DOUB N N 43 CPX C14 N2 SING N N 44 CPX N2 C6 SING N N 45 CPX N2 C7 SING N N 46 CPX C6 C8 SING N N 47 CPX C6 C25 SING N N 48 CPX C6 H6 SING N N 49 CPX C8 C9 SING N N 50 CPX C8 N1 SING N N 51 CPX C8 H8 SING N N 52 CPX C9 C7 SING N N 53 CPX C9 H91 SING N N 54 CPX C9 H92 SING N N 55 CPX C7 H71 SING N N 56 CPX C7 H72 SING N N 57 CPX N1 C10 SING N N 58 CPX N1 HN1 SING N N 59 CPX C10 O11 DOUB N N 60 CPX C25 C24 SING N N 61 CPX C25 C23 SING N N 62 CPX C25 C20 SING N N 63 CPX C24 O5 DOUB N N 64 CPX C24 H24 SING N N 65 CPX C23 C21 SING N N 66 CPX C23 H231 SING N N 67 CPX C23 H232 SING N N 68 CPX C21 C20 SING N N 69 CPX C21 H211 SING N N 70 CPX C21 H212 SING N N 71 CPX C20 H201 SING N N 72 CPX C20 H202 SING N N 73 # 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 CPX SMILES ACDLabs 10.04 "O=C(N2C(C(NC(=O)C1CC1)CC2)C3(C=O)CCC3)C(NC(=O)NC4CCCC4)C(C)C" CPX SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N2CC[C@H](NC(=O)C3CC3)[C@H]2C4(CCC4)C=O" CPX SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)NC1CCCC1)C(=O)N2CC[CH](NC(=O)C3CC3)[CH]2C4(CCC4)C=O" CPX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N1CC[C@@H]([C@H]1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4" CPX SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)N1CCC(C1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4" CPX InChI InChI 1.03 "InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1" CPX InChIKey InChI 1.03 GCDRFILPPBOJLM-UFYCRDLUSA-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 CPX "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R,3S)-1-[N-(cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide" CPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,3S)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methyl-butanoyl]-2-(1-methanoylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CPX "Create component" 2003-12-11 RCSB CPX "Modify descriptor" 2011-06-04 RCSB #