data_FH9 # _chem_comp.id FH9 _chem_comp.name "(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H40 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-27 _chem_comp.pdbx_modified_date 2015-05-29 _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 412.567 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FH9 _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 4UIA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FH9 C23 C23 C 0 1 N N N 69.094 41.449 43.773 0.841 -2.980 -1.750 C23 FH9 1 FH9 C24 C24 C 0 1 N N N 69.921 42.644 44.303 0.713 -4.252 -0.909 C24 FH9 2 FH9 C25 C25 C 0 1 N N N 69.183 43.434 45.411 1.970 -4.429 -0.056 C25 FH9 3 FH9 C28 C28 C 0 1 N N N 68.688 42.522 46.558 2.134 -3.220 0.868 C28 FH9 4 FH9 C29 C29 C 0 1 N N N 67.833 41.340 46.044 2.263 -1.949 0.027 C29 FH9 5 FH9 C22 C22 C 0 1 N N N 68.564 40.558 44.924 1.005 -1.772 -0.826 C22 FH9 6 FH9 C21 C21 C 0 1 N N N 67.960 39.189 44.499 1.134 -0.500 -1.667 C21 FH9 7 FH9 C14 C14 C 0 1 N N R 66.508 39.110 43.922 0.999 0.726 -0.762 C14 FH9 8 FH9 C15 C15 C 0 1 N N N 66.285 39.977 42.664 2.174 0.787 0.179 C15 FH9 9 FH9 O16 O16 O 0 1 N N N 66.832 39.672 41.604 1.998 0.709 1.377 O16 FH9 10 FH9 N17 N17 N 0 1 N N N 65.406 40.977 42.791 3.422 0.929 -0.310 N17 FH9 11 FH9 C18 C18 C 0 1 N N N 65.026 41.862 41.676 4.565 0.989 0.605 C18 FH9 12 FH9 C19 C19 C 0 1 N N N 64.994 43.330 42.142 5.856 1.151 -0.201 C19 FH9 13 FH9 C20 C20 C 0 1 N N N 65.026 44.376 41.001 7.049 1.213 0.754 C20 FH9 14 FH9 C26 C26 C 0 1 N N N 63.801 44.348 40.075 7.191 -0.126 1.481 C26 FH9 15 FH9 C27 C27 C 0 1 N N N 66.349 44.419 40.225 8.324 1.500 -0.041 C27 FH9 16 FH9 N13 N13 N 0 1 N N N 65.494 39.356 44.969 -0.241 0.627 0.012 N13 FH9 17 FH9 C11 C11 C 0 1 N N N 64.334 38.694 45.029 -1.388 1.131 -0.486 C11 FH9 18 FH9 O12 O12 O 0 1 N N N 64.052 37.791 44.234 -1.413 1.584 -1.614 O12 FH9 19 FH9 N10 N10 N 0 1 N N N 63.516 39.055 46.024 -2.506 1.132 0.266 N10 FH9 20 FH9 C6 C6 C 0 1 N N S 62.199 38.437 46.279 -3.753 1.679 -0.275 C6 FH9 21 FH9 C7 C7 C 0 1 N N N 61.207 38.786 45.159 -3.781 3.171 -0.061 C7 FH9 22 FH9 O8 O8 O 0 1 N N N 61.186 39.968 44.748 -4.835 3.889 -0.480 O8 FH9 23 FH9 O9 O9 O 0 1 N N N 60.503 37.849 44.730 -2.855 3.720 0.487 O9 FH9 24 FH9 C5 C5 C 0 1 N N N 61.648 38.909 47.626 -4.944 1.039 0.440 C5 FH9 25 FH9 C4 C4 C 0 1 N N N 60.857 37.801 48.325 -4.986 -0.457 0.121 C4 FH9 26 FH9 C3 C3 C 0 1 N N N 59.857 38.398 49.315 -6.178 -1.097 0.836 C3 FH9 27 FH9 C2 C2 C 0 1 N N N 58.942 37.319 49.889 -6.220 -2.593 0.517 C2 FH9 28 FH9 N1 N1 N 0 1 N N N 57.758 37.161 49.030 -7.364 -3.208 1.204 N1 FH9 29 FH9 H231 H231 H 0 0 N N N 68.239 41.835 43.199 1.713 -3.061 -2.400 H231 FH9 30 FH9 H232 H232 H 0 0 N N N 69.731 40.839 43.116 -0.055 -2.854 -2.358 H232 FH9 31 FH9 H241 H241 H 0 0 N N N 70.868 42.263 44.713 -0.159 -4.171 -0.259 H241 FH9 32 FH9 H242 H242 H 0 0 N N N 70.132 43.325 43.466 0.596 -5.113 -1.567 H242 FH9 33 FH9 H22 H22 H 0 1 N N N 69.494 40.253 45.426 0.134 -1.691 -0.176 H22 FH9 34 FH9 H251 H251 H 0 0 N N N 69.872 44.184 45.828 1.879 -5.335 0.543 H251 FH9 35 FH9 H252 H252 H 0 0 N N N 68.315 43.942 44.964 2.842 -4.510 -0.706 H252 FH9 36 FH9 H281 H281 H 0 0 N N N 69.562 42.120 47.092 1.263 -3.139 1.518 H281 FH9 37 FH9 H282 H282 H 0 0 N N N 68.080 43.123 47.250 3.030 -3.346 1.476 H282 FH9 38 FH9 H291 H291 H 0 0 N N N 67.627 40.657 46.881 2.379 -1.088 0.686 H291 FH9 39 FH9 H292 H292 H 0 0 N N N 66.884 41.731 45.647 3.134 -2.030 -0.623 H292 FH9 40 FH9 H211 H211 H 0 0 N N N 68.628 38.774 43.730 2.108 -0.486 -2.156 H211 FH9 41 FH9 H212 H212 H 0 0 N N N 67.981 38.544 45.390 0.347 -0.483 -2.422 H212 FH9 42 FH9 H14 H14 H 0 1 N N N 66.375 38.068 43.596 0.975 1.628 -1.373 H14 FH9 43 FH9 H13 H13 H 0 1 N N N 65.684 40.049 45.664 -0.237 0.200 0.883 H13 FH9 44 FH9 H17 H17 H 0 1 N N N 64.987 41.131 43.686 3.564 0.992 -1.267 H17 FH9 45 FH9 H181 H181 H 0 0 N N N 65.759 41.756 40.863 4.448 1.838 1.278 H181 FH9 46 FH9 H182 H182 H 0 0 N N N 64.029 41.576 41.310 4.614 0.068 1.187 H182 FH9 47 FH9 H191 H191 H 0 0 N N N 64.072 43.485 42.722 5.973 0.302 -0.874 H191 FH9 48 FH9 H192 H192 H 0 0 N N N 65.867 43.503 42.789 5.807 2.072 -0.783 H192 FH9 49 FH9 H20 H20 H 0 1 N N N 64.969 45.348 41.513 6.890 2.007 1.484 H20 FH9 50 FH9 H261 H261 H 0 0 N N N 63.910 45.120 39.299 7.351 -0.920 0.751 H261 FH9 51 FH9 H262 H262 H 0 0 N N N 63.723 43.359 39.600 8.042 -0.082 2.161 H262 FH9 52 FH9 H263 H263 H 0 0 N N N 62.892 44.544 40.663 6.283 -0.330 2.047 H263 FH9 53 FH9 H271 H271 H 0 0 N N N 66.288 45.184 39.437 8.223 2.454 -0.558 H271 FH9 54 FH9 H272 H272 H 0 0 N N N 67.170 44.667 40.914 9.175 1.544 0.640 H272 FH9 55 FH9 H273 H273 H 0 0 N N N 66.538 43.436 39.768 8.484 0.706 -0.771 H273 FH9 56 FH9 H10 H10 H 0 1 N N N 63.815 39.789 46.633 -2.486 0.770 1.166 H10 FH9 57 FH9 H6 H6 H 0 1 N N N 62.314 37.344 46.313 -3.811 1.464 -1.342 H6 FH9 58 FH9 H51C H51C H 0 0 N N N 62.487 39.211 48.270 -4.839 1.178 1.516 H51C FH9 59 FH9 H52C H52C H 0 0 N N N 60.985 39.771 47.459 -5.867 1.509 0.101 H52C FH9 60 FH9 H8 H8 H 0 1 N N N 60.546 40.050 44.051 -4.808 4.842 -0.321 H8 FH9 61 FH9 H41C H41C H 0 0 N N N 60.313 37.214 47.571 -5.091 -0.596 -0.955 H41C FH9 62 FH9 H42C H42C H 0 0 N N N 61.555 37.145 48.867 -4.063 -0.927 0.460 H42C FH9 63 FH9 H31C H31C H 0 0 N N N 60.408 38.877 50.138 -6.073 -0.958 1.913 H31C FH9 64 FH9 H32C H32C H 0 0 N N N 59.244 39.151 48.797 -7.101 -0.627 0.497 H32C FH9 65 FH9 H21C H21C H 0 0 N N N 59.488 36.365 49.938 -6.325 -2.732 -0.559 H21C FH9 66 FH9 H22C H22C H 0 0 N N N 58.623 37.611 50.900 -5.297 -3.063 0.857 H22C FH9 67 FH9 H11N H11N H 0 0 N N N 57.162 36.454 49.410 -8.226 -2.746 0.955 H11N FH9 68 FH9 H12N H12N H 0 0 N N N 57.260 38.027 48.986 -7.414 -4.197 1.009 H12N FH9 69 # 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 FH9 C23 C24 SING N N 1 FH9 C23 C22 SING N N 2 FH9 C24 C25 SING N N 3 FH9 C25 C28 SING N N 4 FH9 C28 C29 SING N N 5 FH9 C29 C22 SING N N 6 FH9 C22 C21 SING N N 7 FH9 C21 C14 SING N N 8 FH9 C14 C15 SING N N 9 FH9 C14 N13 SING N N 10 FH9 C15 O16 DOUB N N 11 FH9 C15 N17 SING N N 12 FH9 N17 C18 SING N N 13 FH9 C18 C19 SING N N 14 FH9 C19 C20 SING N N 15 FH9 C20 C26 SING N N 16 FH9 C20 C27 SING N N 17 FH9 N13 C11 SING N N 18 FH9 C11 O12 DOUB N N 19 FH9 C11 N10 SING N N 20 FH9 N10 C6 SING N N 21 FH9 C6 C7 SING N N 22 FH9 C6 C5 SING N N 23 FH9 C7 O8 SING N N 24 FH9 C7 O9 DOUB N N 25 FH9 C5 C4 SING N N 26 FH9 C4 C3 SING N N 27 FH9 C3 C2 SING N N 28 FH9 C2 N1 SING N N 29 FH9 C23 H231 SING N N 30 FH9 C23 H232 SING N N 31 FH9 C24 H241 SING N N 32 FH9 C24 H242 SING N N 33 FH9 C22 H22 SING N N 34 FH9 C25 H251 SING N N 35 FH9 C25 H252 SING N N 36 FH9 C28 H281 SING N N 37 FH9 C28 H282 SING N N 38 FH9 C29 H291 SING N N 39 FH9 C29 H292 SING N N 40 FH9 C21 H211 SING N N 41 FH9 C21 H212 SING N N 42 FH9 C14 H14 SING N N 43 FH9 N13 H13 SING N N 44 FH9 N17 H17 SING N N 45 FH9 C18 H181 SING N N 46 FH9 C18 H182 SING N N 47 FH9 C19 H191 SING N N 48 FH9 C19 H192 SING N N 49 FH9 C20 H20 SING N N 50 FH9 C26 H261 SING N N 51 FH9 C26 H262 SING N N 52 FH9 C26 H263 SING N N 53 FH9 C27 H271 SING N N 54 FH9 C27 H272 SING N N 55 FH9 C27 H273 SING N N 56 FH9 N10 H10 SING N N 57 FH9 C6 H6 SING N N 58 FH9 C5 H51C SING N N 59 FH9 C5 H52C SING N N 60 FH9 O8 H8 SING N N 61 FH9 C4 H41C SING N N 62 FH9 C4 H42C SING N N 63 FH9 C3 H31C SING N N 64 FH9 C3 H32C SING N N 65 FH9 C2 H21C SING N N 66 FH9 C2 H22C SING N N 67 FH9 N1 H11N SING N N 68 FH9 N1 H12N SING N N 69 # 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 FH9 InChI InChI 1.03 "InChI=1S/C21H40N4O4/c1-15(2)11-13-23-19(26)18(14-16-8-4-3-5-9-16)25-21(29)24-17(20(27)28)10-6-7-12-22/h15-18H,3-14,22H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1" FH9 InChIKey InChI 1.03 PNONBGCPQRQQBB-ZWKOTPCHSA-N FH9 SMILES_CANONICAL CACTVS 3.385 "CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(O)=O" FH9 SMILES CACTVS 3.385 "CC(C)CCNC(=O)[CH](CC1CCCCC1)NC(=O)N[CH](CCCCN)C(O)=O" FH9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O" FH9 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CCNC(=O)C(CC1CCCCC1)NC(=O)NC(CCCCN)C(=O)O" # 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 FH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FH9 "Create component" 2015-03-27 EBI FH9 "Initial release" 2015-06-03 RCSB #