data_FEB # _chem_comp.id FEB _chem_comp.name "N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H51 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Fellutamide B, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 557.723 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FEB _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 3D29 _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 FEB N1 N1 N 0 1 N N N 6.746 -163.271 39.675 -6.624 -0.214 0.039 N1 FEB 1 FEB C2 C2 C 0 1 N N S 5.695 -163.686 40.618 -7.840 0.383 0.597 C2 FEB 2 FEB C3 C3 C 0 1 N N N 5.884 -162.912 41.925 -8.283 -0.416 1.825 C3 FEB 3 FEB O4 O4 O 0 1 N N N 6.047 -161.546 41.662 -8.659 -1.735 1.424 O4 FEB 4 FEB C5 C5 C 0 1 N N N 5.703 -165.220 40.920 -8.950 0.357 -0.456 C5 FEB 5 FEB C6 C6 C 0 1 N N N 5.483 -166.229 39.759 -8.559 1.257 -1.630 C6 FEB 6 FEB C7 C7 C 0 1 N N N 5.510 -167.665 40.319 -9.609 1.135 -2.737 C7 FEB 7 FEB C8 C8 C 0 1 N N N 4.137 -166.034 39.044 -8.484 2.710 -1.156 C8 FEB 8 FEB N9 N9 N 0 1 N N N 7.682 -162.275 36.371 -2.996 0.040 0.666 N9 FEB 9 FEB C10 C10 C 0 1 N N S 7.892 -162.161 37.822 -4.167 -0.488 -0.038 C10 FEB 10 FEB C11 C11 C 0 1 N N N 6.582 -162.451 38.604 -5.418 0.126 0.535 C11 FEB 11 FEB O12 O12 O 0 1 N N N 5.474 -161.983 38.240 -5.339 0.926 1.444 O12 FEB 12 FEB C13 C13 C 0 1 N N N 8.502 -160.753 38.111 -4.221 -2.008 0.130 C13 FEB 13 FEB C14 C14 C 0 1 N N N 9.960 -160.518 37.600 -3.012 -2.641 -0.562 C14 FEB 14 FEB C15 C15 C 0 1 N N N 10.941 -161.652 37.919 -3.065 -4.138 -0.396 C15 FEB 15 FEB O16 O16 O 0 1 N N N 11.365 -161.838 39.058 -3.980 -4.648 0.216 O16 FEB 16 FEB N17 N17 N 0 1 N N N 11.341 -162.442 36.963 -2.097 -4.910 -0.927 N17 FEB 17 FEB N18 N18 N 0 1 N N N 8.621 -163.797 33.253 0.585 0.513 -0.089 N18 FEB 18 FEB C19 C19 C 0 1 N N S 7.554 -163.284 34.163 -0.590 0.602 0.782 C19 FEB 19 FEB C20 C20 C 0 1 N N N 8.005 -163.347 35.637 -1.794 0.059 0.057 C20 FEB 20 FEB O21 O21 O 0 1 N N N 8.641 -164.321 36.086 -1.682 -0.361 -1.076 O21 FEB 21 FEB C22 C22 C 0 1 N N N 6.200 -164.018 33.889 -0.837 2.065 1.157 C22 FEB 22 FEB C23 C23 C 0 1 N N N 5.690 -163.990 32.434 -1.050 2.876 -0.095 C23 FEB 23 FEB O24 O24 O 0 1 N N N 6.208 -163.284 31.566 -0.907 2.360 -1.184 O24 FEB 24 FEB N25 N25 N 0 1 N N N 4.678 -164.748 32.110 -1.399 4.174 -0.006 N25 FEB 25 FEB C26 C26 C 0 1 N N N 13.262 -164.389 31.603 5.526 0.366 -0.502 C26 FEB 26 FEB C27 C27 C 0 1 N N R 12.296 -163.453 32.331 4.301 0.477 0.407 C27 FEB 27 FEB C28 C28 C 0 1 N N N 15.539 -164.601 30.436 8.010 0.100 -0.554 C28 FEB 28 FEB C29 C29 C 0 1 N N N 14.758 -164.025 31.619 6.784 0.211 0.355 C29 FEB 29 FEB C30 C30 C 0 1 N N N 21.545 -166.382 32.204 15.461 -0.698 -0.710 C30 FEB 30 FEB C31 C31 C 0 1 N N N 21.458 -165.917 30.753 14.236 -0.587 0.199 C31 FEB 31 FEB C32 C32 C 0 1 N N N 20.061 -166.152 30.129 12.978 -0.432 -0.658 C32 FEB 32 FEB C33 C33 C 0 1 N N N 19.398 -164.864 29.573 11.752 -0.321 0.251 C33 FEB 33 FEB C34 C34 C 0 1 N N N 17.862 -164.947 29.377 10.494 -0.166 -0.606 C34 FEB 34 FEB C35 C35 C 0 1 N N N 17.071 -164.548 30.627 9.268 -0.055 0.303 C35 FEB 35 FEB C36 C36 C 0 1 N N N 10.854 -163.994 32.338 3.033 0.507 -0.449 C36 FEB 36 FEB O37 O37 O 0 1 N N N 12.319 -162.179 31.683 4.385 1.679 1.176 O37 FEB 37 FEB C38 C38 C 0 1 N N N 9.841 -163.230 33.175 1.821 0.492 0.448 C38 FEB 38 FEB O49 O49 O 0 1 N N N 10.146 -162.165 33.737 1.959 0.461 1.653 O49 FEB 39 FEB HN1 HN1 H 0 1 N N N 7.667 -163.626 39.838 -6.687 -0.857 -0.684 HN1 FEB 40 FEB H2 H2 H 0 1 N N N 4.725 -163.463 40.150 -7.638 1.414 0.888 H2 FEB 41 FEB H3 H3 H 0 1 N N N 4.998 -163.055 42.561 -7.460 -0.473 2.538 H3 FEB 42 FEB H3A H3A H 0 1 N N N 6.782 -163.288 42.437 -9.135 0.079 2.292 H3A FEB 43 FEB HO4 HO4 H 0 1 N N N 6.084 -161.067 42.482 -8.951 -2.299 2.154 HO4 FEB 44 FEB H5 H5 H 0 1 N N N 6.694 -165.446 41.341 -9.090 -0.664 -0.811 H5 FEB 45 FEB H5A H5A H 0 1 N N N 4.827 -165.367 41.568 -9.878 0.719 -0.014 H5A FEB 46 FEB H6 H6 H 0 1 N N N 6.290 -166.054 39.033 -7.587 0.950 -2.016 H6 FEB 47 FEB H7 H7 H 0 1 N N N 5.516 -168.384 39.486 -10.581 1.443 -2.351 H7 FEB 48 FEB H7A H7A H 0 1 N N N 6.414 -167.803 40.930 -9.330 1.776 -3.573 H7A FEB 49 FEB H7B H7B H 0 1 N N N 4.618 -167.833 40.941 -9.662 0.100 -3.074 H7B FEB 50 FEB H8 H8 H 0 1 N N N 3.329 -165.987 39.789 -9.456 3.017 -0.771 H8 FEB 51 FEB H8A H8A H 0 1 N N N 4.160 -165.097 38.469 -7.736 2.797 -0.368 H8A FEB 52 FEB H8B H8B H 0 1 N N N 3.959 -166.879 38.362 -8.206 3.351 -1.993 H8B FEB 53 FEB HN9 HN9 H 0 1 N N N 7.269 -161.496 35.899 -3.086 0.376 1.572 HN9 FEB 54 FEB H10 H10 H 0 1 N N N 8.603 -162.922 38.178 -4.094 -0.242 -1.098 H10 FEB 55 FEB H13 H13 H 0 1 N N N 7.858 -160.010 37.618 -4.203 -2.257 1.191 H13 FEB 56 FEB H13A H13A H 0 0 N N N 8.551 -160.667 39.207 -5.138 -2.391 -0.318 H13A FEB 57 FEB H14 H14 H 0 1 N N N 9.919 -160.408 36.506 -3.029 -2.392 -1.623 H14 FEB 58 FEB H14A H14A H 0 0 N N N 10.334 -159.624 38.120 -2.095 -2.258 -0.114 H14A FEB 59 FEB HN17 HN17 H 0 0 N N N 10.916 -162.171 36.099 -1.365 -4.502 -1.416 HN17 FEB 60 FEB HN1A HN1A H 0 0 N N N 11.977 -163.205 37.076 -2.131 -5.873 -0.820 HN1A FEB 61 FEB HN18 HN18 H 0 0 N N N 8.423 -164.592 32.679 0.474 0.470 -1.051 HN18 FEB 62 FEB H19 H19 H 0 1 N N N 7.378 -162.219 33.950 -0.417 0.019 1.686 H19 FEB 63 FEB H22 H22 H 0 1 N N N 6.339 -165.073 34.166 -1.723 2.133 1.789 H22 FEB 64 FEB H22A H22A H 0 0 N N N 5.445 -163.479 34.479 0.026 2.452 1.698 H22A FEB 65 FEB HN25 HN25 H 0 0 N N N 4.369 -165.261 32.911 -1.514 4.587 0.864 HN25 FEB 66 FEB HN2A HN2A H 0 0 N N N 4.273 -164.807 31.198 -1.536 4.696 -0.812 HN2A FEB 67 FEB H26 H26 H 0 1 N N N 13.169 -165.376 32.080 5.420 -0.503 -1.151 H26 FEB 68 FEB H26A H26A H 0 0 N N N 12.968 -164.333 30.545 5.610 1.266 -1.111 H26A FEB 69 FEB H27 H27 H 0 1 N N N 12.623 -163.371 33.378 4.267 -0.382 1.077 H27 FEB 70 FEB H28 H28 H 0 1 N N N 15.245 -165.654 30.311 7.904 -0.769 -1.203 H28 FEB 71 FEB H28A H28A H 0 0 N N N 15.298 -163.987 29.556 8.094 1.000 -1.163 H28A FEB 72 FEB H29 H29 H 0 1 N N N 14.844 -162.929 31.585 6.891 1.080 1.004 H29 FEB 73 FEB H29A H29A H 0 0 N N N 15.189 -164.456 32.535 6.701 -0.689 0.964 H29A FEB 74 FEB H30 H30 H 0 1 N N N 21.566 -167.481 32.237 15.545 0.202 -1.319 H30 FEB 75 FEB H30A H30A H 0 0 N N N 22.463 -165.984 32.662 16.358 -0.809 -0.099 H30A FEB 76 FEB H30B H30B H 0 0 N N N 20.669 -166.016 32.759 15.355 -1.567 -1.359 H30B FEB 77 FEB H31 H31 H 0 1 N N N 21.675 -164.839 30.721 14.152 -1.488 0.808 H31 FEB 78 FEB H31A H31A H 0 0 N N N 22.185 -166.504 30.172 14.342 0.282 0.848 H31A FEB 79 FEB H32 H32 H 0 1 N N N 20.175 -166.863 29.297 13.061 0.468 -1.266 H32 FEB 80 FEB H32A H32A H 0 0 N N N 19.409 -166.530 30.930 12.871 -1.301 -1.307 H32A FEB 81 FEB H33 H33 H 0 1 N N N 19.600 -164.051 30.286 11.668 -1.222 0.860 H33 FEB 82 FEB H33A H33A H 0 0 N N N 19.829 -164.700 28.574 11.858 0.548 0.900 H33A FEB 83 FEB H34 H34 H 0 1 N N N 17.582 -164.266 28.560 10.578 0.734 -1.215 H34 FEB 84 FEB H34A H34A H 0 0 N N N 17.615 -165.995 29.153 10.387 -1.035 -1.255 H34A FEB 85 FEB H35 H35 H 0 1 N N N 17.347 -163.516 30.891 9.375 0.814 0.952 H35 FEB 86 FEB H35A H35A H 0 0 N N N 17.324 -165.272 31.415 9.184 -0.956 0.912 H35A FEB 87 FEB H36 H36 H 0 1 N N N 10.496 -163.974 31.298 3.024 1.412 -1.055 H36 FEB 88 FEB H36A H36A H 0 0 N N N 10.918 -164.992 32.795 3.013 -0.367 -1.100 H36A FEB 89 FEB HO37 HO37 H 0 0 N N N 12.324 -161.490 32.337 4.419 2.485 0.643 HO37 FEB 90 # # 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 FEB N1 C2 SING N N 1 FEB N1 C11 SING N N 2 FEB C2 C3 SING N N 3 FEB C2 C5 SING N N 4 FEB C3 O4 SING N N 5 FEB C5 C6 SING N N 6 FEB C6 C7 SING N N 7 FEB C6 C8 SING N N 8 FEB N9 C10 SING N N 9 FEB N9 C20 SING N N 10 FEB C10 C11 SING N N 11 FEB C10 C13 SING N N 12 FEB C11 O12 DOUB N N 13 FEB C13 C14 SING N N 14 FEB C14 C15 SING N N 15 FEB C15 O16 DOUB N N 16 FEB C15 N17 SING N N 17 FEB N18 C19 SING N N 18 FEB N18 C38 SING N N 19 FEB C19 C20 SING N N 20 FEB C19 C22 SING N N 21 FEB C20 O21 DOUB N N 22 FEB C22 C23 SING N N 23 FEB C23 O24 DOUB N N 24 FEB C23 N25 SING N N 25 FEB C26 C27 SING N N 26 FEB C26 C29 SING N N 27 FEB C27 C36 SING N N 28 FEB C27 O37 SING N N 29 FEB C28 C29 SING N N 30 FEB C28 C35 SING N N 31 FEB C30 C31 SING N N 32 FEB C31 C32 SING N N 33 FEB C32 C33 SING N N 34 FEB C33 C34 SING N N 35 FEB C34 C35 SING N N 36 FEB C36 C38 SING N N 37 FEB C38 O49 DOUB N N 38 FEB N1 HN1 SING N N 39 FEB C2 H2 SING N N 40 FEB C3 H3 SING N N 41 FEB C3 H3A SING N N 42 FEB O4 HO4 SING N N 43 FEB C5 H5 SING N N 44 FEB C5 H5A SING N N 45 FEB C6 H6 SING N N 46 FEB C7 H7 SING N N 47 FEB C7 H7A SING N N 48 FEB C7 H7B SING N N 49 FEB C8 H8 SING N N 50 FEB C8 H8A SING N N 51 FEB C8 H8B SING N N 52 FEB N9 HN9 SING N N 53 FEB C10 H10 SING N N 54 FEB C13 H13 SING N N 55 FEB C13 H13A SING N N 56 FEB C14 H14 SING N N 57 FEB C14 H14A SING N N 58 FEB N17 HN17 SING N N 59 FEB N17 HN1A SING N N 60 FEB N18 HN18 SING N N 61 FEB C19 H19 SING N N 62 FEB C22 H22 SING N N 63 FEB C22 H22A SING N N 64 FEB N25 HN25 SING N N 65 FEB N25 HN2A SING N N 66 FEB C26 H26 SING N N 67 FEB C26 H26A SING N N 68 FEB C27 H27 SING N N 69 FEB C28 H28 SING N N 70 FEB C28 H28A SING N N 71 FEB C29 H29 SING N N 72 FEB C29 H29A SING N N 73 FEB C30 H30 SING N N 74 FEB C30 H30A SING N N 75 FEB C30 H30B SING N N 76 FEB C31 H31 SING N N 77 FEB C31 H31A SING N N 78 FEB C32 H32 SING N N 79 FEB C32 H32A SING N N 80 FEB C33 H33 SING N N 81 FEB C33 H33A SING N N 82 FEB C34 H34 SING N N 83 FEB C34 H34A SING N N 84 FEB C35 H35 SING N N 85 FEB C35 H35A SING N N 86 FEB C36 H36 SING N N 87 FEB C36 H36A SING N N 88 FEB O37 HO37 SING N N 89 # # 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 FEB SMILES ACDLabs 10.04 "O=C(NC(CC(C)C)CO)C(NC(=O)C(NC(=O)CC(O)CCCCCCCCC)CC(=O)N)CCC(=O)N" FEB SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C" FEB SMILES CACTVS 3.341 "CCCCCCCCC[CH](O)CC(=O)N[CH](CC(N)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)CC(C)C" FEB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCC[C@H](CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)CO)O" FEB SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)O" FEB InChI InChI 1.03 "InChI=1S/C27H51N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h18-22,33-34H,4-17H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)/t19-,20+,21-,22-/m0/s1" FEB InChIKey InChI 1.03 QHOKNKNDLHIBEV-LRSLUSHPSA-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 FEB "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide" FEB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxo-butanoyl]amino]-N-[(2S)-1-hydroxy-4-methyl-pentan-2-yl]pentanediamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FEB "Create component" 2008-05-29 RCSB FEB "Modify descriptor" 2011-06-04 RCSB FEB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FEB _pdbx_chem_comp_synonyms.name "Fellutamide B, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##