data_AR9 # _chem_comp.id AR9 _chem_comp.name "(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H45 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-21 _chem_comp.pdbx_modified_date 2021-03-13 _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 439.632 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AR9 _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 3DV1 _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 AR9 N1 N1 N 0 1 N N N 30.278 6.168 16.153 0.779 1.391 1.092 N1 AR9 1 AR9 C3 C3 C 0 1 N N S 31.323 6.456 15.180 0.841 0.204 0.251 C3 AR9 2 AR9 C5 C5 C 0 1 N N N 32.364 7.366 15.902 0.829 -1.038 1.154 C5 AR9 3 AR9 C8 C8 C 0 1 N N R 31.705 8.757 16.161 1.368 -2.247 0.391 C8 AR9 4 AR9 C10 C10 C 0 1 N N N 32.568 9.591 17.147 2.610 -2.787 1.105 C10 AR9 5 AR9 C13 C13 C 0 1 N N N 32.367 9.096 18.591 3.555 -3.420 0.081 C13 AR9 6 AR9 C16 C16 C 0 1 N N N 31.201 9.861 19.211 4.997 -3.019 0.404 C16 AR9 7 AR9 C19 C19 C 0 1 N N N 30.968 9.424 20.696 5.453 -1.932 -0.572 C19 AR9 8 AR9 C22 C22 C 0 1 N N N 29.861 8.350 20.772 6.086 -0.779 0.211 C22 AR9 9 AR9 C25 C25 C 0 1 N N N 28.623 8.969 20.115 6.306 0.411 -0.726 C25 AR9 10 AR9 C28 C28 C 0 1 N N N 27.438 8.029 20.109 5.728 1.676 -0.092 C28 AR9 11 AR9 C31 C31 C 0 1 N N N 27.571 6.873 19.150 4.223 1.693 -0.274 C31 AR9 12 AR9 N32 N32 N 0 1 N N N 27.946 7.135 17.863 3.574 2.821 0.125 N32 AR9 13 AR9 C34 C34 C 0 1 N N S 28.008 6.015 16.900 2.169 3.057 -0.243 C34 AR9 14 AR9 C36 C36 C 0 1 N N N 28.981 6.318 15.805 1.242 2.610 0.840 C36 AR9 15 AR9 O37 O37 O 0 1 N N N 28.610 6.667 14.683 0.844 3.497 1.610 O37 AR9 16 AR9 C38 C38 C 0 1 N N N 26.576 5.838 16.342 1.800 2.553 -1.626 C38 AR9 17 AR9 O42 O42 O 0 1 N N N 27.328 5.755 19.581 3.680 0.715 -0.729 O42 AR9 18 AR9 C43 C43 C 0 1 N N N 31.652 9.515 14.803 0.299 -3.343 0.350 C43 AR9 19 AR9 C47 C47 C 0 1 N N S 31.974 5.155 14.664 -0.398 0.155 -0.652 C47 AR9 20 AR9 O49 O49 O 0 1 N N N 32.610 4.458 15.747 -0.279 -0.937 -1.566 O49 AR9 21 AR9 C51 C51 C 0 1 N N N 30.906 4.201 14.063 -1.649 -0.034 0.208 C51 AR9 22 AR9 C54 C54 C 0 1 N N R 31.625 3.206 13.135 -2.895 0.070 -0.673 C54 AR9 23 AR9 C56 C56 C 0 1 N N N 30.810 1.898 13.048 -2.896 -1.071 -1.692 C56 AR9 24 AR9 C60 C60 C 0 1 N N N 31.666 3.731 11.708 -4.129 -0.025 0.187 C60 AR9 25 AR9 O61 O61 O 0 1 N N N 30.756 4.431 11.293 -4.022 -0.162 1.388 O61 AR9 26 AR9 N62 N62 N 0 1 N N N 32.730 3.385 10.981 -5.351 0.043 -0.377 N62 AR9 27 AR9 C64 C64 C 0 1 N N N 32.842 3.809 9.590 -6.550 -0.049 0.459 C64 AR9 28 AR9 C67 C67 C 0 1 N N N 34.201 3.298 9.066 -7.796 0.055 -0.422 C67 AR9 29 AR9 C70 C70 C 0 1 N N N 34.331 3.477 7.529 -9.049 -0.041 0.451 C70 AR9 30 AR9 C73 C73 C 0 1 N N N 34.469 4.972 7.162 -10.295 0.063 -0.430 C73 AR9 31 AR9 HN1 HN1 H 0 1 N N N 30.519 5.861 17.074 0.325 1.272 1.973 HN1 AR9 32 AR9 H3 H3 H 0 1 N N N 30.910 6.964 14.296 1.739 0.191 -0.354 H3 AR9 33 AR9 H5 H5 H 0 1 N N N 32.660 6.909 16.858 1.450 -0.850 2.030 H5 AR9 34 AR9 H5A H5A H 0 1 N N N 33.261 7.484 15.277 -0.195 -1.235 1.472 H5A AR9 35 AR9 H8 H8 H 0 1 N N N 30.702 8.616 16.590 1.631 -1.958 -0.626 H8 AR9 36 AR9 H10 H10 H 0 1 N N N 33.629 9.487 16.875 3.119 -1.970 1.616 H10 AR9 37 AR9 H10A H10A H 0 0 N N N 32.260 10.645 17.086 2.309 -3.540 1.834 H10A AR9 38 AR9 H13 H13 H 0 1 N N N 32.145 8.019 18.587 3.464 -4.505 0.124 H13 AR9 39 AR9 H13A H13A H 0 0 N N N 33.282 9.267 19.177 3.297 -3.074 -0.919 H13A AR9 40 AR9 H16 H16 H 0 1 N N N 31.427 10.937 19.187 5.050 -2.638 1.423 H16 AR9 41 AR9 H16A H16A H 0 0 N N N 30.291 9.641 18.634 5.646 -3.889 0.307 H16A AR9 42 AR9 H19 H19 H 0 1 N N N 31.903 9.009 21.102 6.187 -2.348 -1.263 H19 AR9 43 AR9 H19A H19A H 0 0 N N N 30.657 10.301 21.283 4.596 -1.562 -1.132 H19A AR9 44 AR9 H22 H22 H 0 1 N N N 30.168 7.439 20.238 5.424 -0.484 1.023 H22 AR9 45 AR9 H22A H22A H 0 0 N N N 29.658 8.057 21.813 7.044 -1.100 0.620 H22A AR9 46 AR9 H25 H25 H 0 1 N N N 28.347 9.874 20.676 7.376 0.545 -0.894 H25 AR9 47 AR9 H25A H25A H 0 0 N N N 28.876 9.196 19.069 5.814 0.220 -1.681 H25A AR9 48 AR9 H28 H28 H 0 1 N N N 27.328 7.617 21.123 5.960 1.696 0.970 H28 AR9 49 AR9 H28A H28A H 0 0 N N N 26.567 8.616 19.782 6.152 2.554 -0.579 H28A AR9 50 AR9 HN32 HN32 H 0 0 N N N 28.174 8.066 17.578 4.061 3.489 0.674 HN32 AR9 51 AR9 H34 H34 H 0 1 N N N 28.355 5.090 17.383 2.057 4.176 -0.290 H34 AR9 52 AR9 H38 H38 H 0 1 N N N 25.860 5.796 17.176 1.866 1.465 -1.646 H38 AR9 53 AR9 H38A H38A H 0 0 N N N 26.329 6.688 15.689 0.781 2.860 -1.864 H38A AR9 54 AR9 H38B H38B H 0 0 N N N 26.521 4.904 15.764 2.487 2.973 -2.361 H38B AR9 55 AR9 H43 H43 H 0 1 N N N 31.639 10.599 14.988 -0.636 -2.925 -0.023 H43 AR9 56 AR9 H43A H43A H 0 0 N N N 32.537 9.256 14.204 0.627 -4.146 -0.311 H43A AR9 57 AR9 H43B H43B H 0 0 N N N 30.742 9.226 14.257 0.145 -3.739 1.354 H43B AR9 58 AR9 H47 H47 H 0 1 N N N 32.707 5.437 13.893 -0.479 1.088 -1.209 H47 AR9 59 AR9 HO49 HO49 H 0 0 N N N 32.750 3.551 15.501 -0.121 -1.791 -1.140 HO49 AR9 60 AR9 H51 H51 H 0 1 N N N 30.391 3.658 14.869 -1.620 -1.016 0.681 H51 AR9 61 AR9 H51A H51A H 0 0 N N N 30.156 4.775 13.499 -1.682 0.738 0.977 H51A AR9 62 AR9 H54 H54 H 0 1 N N N 32.635 3.055 13.543 -2.890 1.025 -1.197 H54 AR9 63 AR9 H56 H56 H 0 1 N N N 30.616 1.656 11.993 -3.857 -1.100 -2.205 H56 AR9 64 AR9 H56A H56A H 0 0 N N N 31.379 1.080 13.513 -2.100 -0.909 -2.420 H56A AR9 65 AR9 H56B H56B H 0 0 N N N 29.854 2.026 13.576 -2.730 -2.018 -1.178 H56B AR9 66 AR9 HN62 HN62 H 0 0 N N N 33.455 2.832 11.392 -5.436 0.153 -1.337 HN62 AR9 67 AR9 H64 H64 H 0 1 N N N 32.020 3.384 8.995 -6.555 -1.005 0.984 H64 AR9 68 AR9 H64A H64A H 0 0 N N N 32.780 4.904 9.510 -6.550 0.764 1.186 H64A AR9 69 AR9 H67 H67 H 0 1 N N N 35.005 3.867 9.557 -7.791 1.011 -0.947 H67 AR9 70 AR9 H67A H67A H 0 0 N N N 34.275 2.224 9.294 -7.796 -0.758 -1.148 H67A AR9 71 AR9 H70 H70 H 0 1 N N N 35.223 2.937 7.179 -9.053 -0.997 0.976 H70 AR9 72 AR9 H70A H70A H 0 0 N N N 33.426 3.077 7.048 -9.048 0.772 1.177 H70A AR9 73 AR9 H73 H73 H 0 1 N N N 34.502 5.574 8.082 -10.295 -0.750 -1.157 H73 AR9 74 AR9 H73A H73A H 0 0 N N N 35.396 5.125 6.590 -11.187 -0.005 0.192 H73A AR9 75 AR9 H73B H73B H 0 0 N N N 33.607 5.281 6.552 -10.290 1.019 -0.955 H73B AR9 76 # # 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 AR9 N1 C3 SING N N 1 AR9 N1 C36 SING N N 2 AR9 C3 C5 SING N N 3 AR9 C3 C47 SING N N 4 AR9 C5 C8 SING N N 5 AR9 C8 C10 SING N N 6 AR9 C8 C43 SING N N 7 AR9 C10 C13 SING N N 8 AR9 C13 C16 SING N N 9 AR9 C16 C19 SING N N 10 AR9 C19 C22 SING N N 11 AR9 C22 C25 SING N N 12 AR9 C25 C28 SING N N 13 AR9 C28 C31 SING N N 14 AR9 C31 N32 SING N N 15 AR9 C31 O42 DOUB N N 16 AR9 N32 C34 SING N N 17 AR9 C34 C36 SING N N 18 AR9 C34 C38 SING N N 19 AR9 C36 O37 DOUB N N 20 AR9 C47 O49 SING N N 21 AR9 C47 C51 SING N N 22 AR9 C51 C54 SING N N 23 AR9 C54 C56 SING N N 24 AR9 C54 C60 SING N N 25 AR9 C60 O61 DOUB N N 26 AR9 C60 N62 SING N N 27 AR9 N62 C64 SING N N 28 AR9 C64 C67 SING N N 29 AR9 C67 C70 SING N N 30 AR9 C70 C73 SING N N 31 AR9 N1 HN1 SING N N 32 AR9 C3 H3 SING N N 33 AR9 C5 H5 SING N N 34 AR9 C5 H5A SING N N 35 AR9 C8 H8 SING N N 36 AR9 C10 H10 SING N N 37 AR9 C10 H10A SING N N 38 AR9 C13 H13 SING N N 39 AR9 C13 H13A SING N N 40 AR9 C16 H16 SING N N 41 AR9 C16 H16A SING N N 42 AR9 C19 H19 SING N N 43 AR9 C19 H19A SING N N 44 AR9 C22 H22 SING N N 45 AR9 C22 H22A SING N N 46 AR9 C25 H25 SING N N 47 AR9 C25 H25A SING N N 48 AR9 C28 H28 SING N N 49 AR9 C28 H28A SING N N 50 AR9 N32 HN32 SING N N 51 AR9 C34 H34 SING N N 52 AR9 C38 H38 SING N N 53 AR9 C38 H38A SING N N 54 AR9 C38 H38B SING N N 55 AR9 C43 H43 SING N N 56 AR9 C43 H43A SING N N 57 AR9 C43 H43B SING N N 58 AR9 C47 H47 SING N N 59 AR9 O49 HO49 SING N N 60 AR9 C51 H51 SING N N 61 AR9 C51 H51A SING N N 62 AR9 C54 H54 SING N N 63 AR9 C56 H56 SING N N 64 AR9 C56 H56A SING N N 65 AR9 C56 H56B SING N N 66 AR9 N62 HN62 SING N N 67 AR9 C64 H64 SING N N 68 AR9 C64 H64A SING N N 69 AR9 C67 H67 SING N N 70 AR9 C67 H67A SING N N 71 AR9 C70 H70 SING N N 72 AR9 C70 H70A SING N N 73 AR9 C73 H73 SING N N 74 AR9 C73 H73A SING N N 75 AR9 C73 H73B 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 AR9 SMILES ACDLabs 10.04 "O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)CCCCCCCC(C)C1)C" AR9 SMILES_CANONICAL CACTVS 3.341 "CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1" AR9 SMILES CACTVS 3.341 "CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCCCCCCC(=O)N[CH](C)C(=O)N1" AR9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCCCCCCC(=O)N[C@H](C(=O)N1)C)C)O" AR9 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCNC(=O)C(C)CC(C1CC(CCCCCCCC(=O)NC(C(=O)N1)C)C)O" AR9 InChI InChI 1.03 "InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1" AR9 InChIKey InChI 1.03 ZUIGWVKXPZANDI-MJCUULBUSA-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 AR9 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide" AR9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AR9 "Create component" 2008-07-21 RCSB AR9 "Modify descriptor" 2011-06-04 RCSB AR9 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AR9 _pdbx_chem_comp_synonyms.name "(2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##