data_38N # _chem_comp.id 38N _chem_comp.name "N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H48 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-08 _chem_comp.pdbx_modified_date 2014-07-18 _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 588.735 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38N _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 4QLQ _chem_comp.pdbx_subcomponent_list "00E ALA 0A1 0B2" _chem_comp.pdbx_processing_site PDBJ # 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 38N C2 C2 C 0 1 N N N 59.666 -135.078 34.470 -4.780 -1.045 -0.293 C 00E 1 38N O3 O3 O 0 1 N N N 59.637 -136.264 34.797 -4.904 -1.808 0.642 O 00E 2 38N C4 C4 C 0 1 N N N 58.572 -134.491 33.556 -6.001 -0.499 -0.987 CA 00E 3 38N N5 N5 N 0 1 N N N 57.319 -134.632 34.289 -7.209 -1.039 -0.349 NB 00E 4 38N O8 O8 O 0 1 N N N 54.737 -133.932 35.067 -9.708 -2.319 -0.296 OZ 00E 5 38N C6 C6 C 0 1 N N N 56.217 -134.806 33.319 -7.314 -2.490 -0.561 CD1 00E 6 38N C10 C10 C 0 1 N N N 57.021 -133.452 35.122 -8.414 -0.353 -0.838 CD2 00E 7 38N C7 C7 C 0 1 N N N 54.841 -134.866 33.941 -8.551 -3.019 0.169 CE1 00E 8 38N C9 C9 C 0 1 N N N 55.872 -133.862 35.937 -9.641 -0.903 -0.105 CE2 00E 9 38N N1 N1 N 0 1 N N N 60.624 -134.222 34.861 -3.550 -0.681 -0.707 N ALA 10 38N C11 C11 C 0 1 N N S 61.739 -134.663 35.716 -2.363 -1.207 -0.028 CA ALA 11 38N C13 C13 C 0 1 N N N 61.300 -134.727 37.187 -1.212 -0.252 -0.217 C ALA 12 38N O14 O14 O 0 1 N N N 60.497 -133.913 37.638 -1.368 0.766 -0.857 O ALA 13 38N C12 C12 C 0 1 N N N 62.925 -133.697 35.559 -1.999 -2.569 -0.620 CB ALA 14 38N N15 N15 N 0 1 N N N 61.854 -135.723 37.902 -0.010 -0.531 0.323 N 0A1 15 38N C16 C16 C 0 1 N N S 61.586 -135.910 39.339 1.109 0.396 0.139 CA 0A1 16 38N C17 C17 C 0 1 N N N 60.951 -137.247 39.622 1.046 1.490 1.207 CB 0A1 17 38N C18 C18 C 0 1 Y N N 59.611 -137.216 39.219 -0.196 2.319 1.005 CG 0A1 18 38N C25 C25 C 0 1 Y N N 59.234 -137.613 37.938 -0.156 3.433 0.188 CD1 0A1 19 38N C24 C24 C 0 1 Y N N 57.891 -137.590 37.559 -1.294 4.195 0.001 CE1 0A1 20 38N C21 C21 C 0 1 Y N N 56.902 -137.179 38.454 -2.477 3.840 0.634 CZ 0A1 21 38N O22 O22 O 0 1 N N N 55.602 -137.183 38.007 -3.597 4.587 0.451 OH 0A1 22 38N C23 C23 C 0 1 N N N 54.510 -136.751 38.851 -4.778 4.162 1.133 CM 0A1 23 38N C20 C20 C 0 1 Y N N 57.289 -136.790 39.743 -2.514 2.721 1.453 CE2 0A1 24 38N C19 C19 C 0 1 Y N N 58.627 -136.813 40.118 -1.375 1.960 1.633 CD2 0A1 25 38N C26 C26 C 0 1 N N N 62.923 -135.908 40.099 2.410 -0.354 0.265 C 0A1 26 38N O27 O27 O 0 1 N N N 63.978 -136.155 39.512 2.403 -1.547 0.486 O 0A1 27 38N N28 N28 N 0 1 N N N 62.832 -135.678 41.424 3.581 0.299 0.131 N28 0B2 28 38N C29 C29 C 0 1 N N S 64.019 -135.686 42.300 4.845 -0.430 0.253 C29 0B2 29 38N C30 C30 C 0 1 N N N 64.251 -134.321 42.942 5.939 0.312 -0.517 C30 0B2 30 38N C41 C41 C 0 1 N N N 64.404 -133.187 41.898 5.609 0.302 -2.010 C41 0B2 31 38N C42 C42 C 0 1 N N N 65.689 -133.366 41.144 5.652 -1.136 -2.532 C42 0B2 32 38N C43 C43 C 0 1 N N N 65.906 -132.135 40.250 5.321 -1.146 -4.026 C43 0B2 33 38N C44 C44 C 0 1 N N N 66.076 -130.891 41.122 6.347 -0.299 -4.781 C44 0B2 34 38N C45 C45 C 0 1 N N N 64.762 -130.633 41.837 6.304 1.139 -4.260 C45 0B2 35 38N C46 C46 C 0 1 N N N 64.381 -131.852 42.688 6.634 1.149 -2.766 C46 0B2 36 38N C31 C31 C 0 1 N N N 63.843 -136.714 43.469 5.231 -0.527 1.707 C31 0B2 37 38N O32 O32 O 0 1 N N N 62.555 -136.487 44.040 4.689 0.178 2.523 O32 0B2 38 38N C37 C37 C 0 1 N N R 64.070 -138.304 43.162 6.294 -1.503 2.141 C37 0B2 39 38N C38 C38 C 0 1 N N N 65.088 -138.469 41.992 5.661 -2.878 2.369 C38 0B2 40 38N C39 C39 C 0 1 N N N 62.784 -138.920 42.581 6.935 -1.015 3.441 C39 0B2 41 38N O40 O40 O 0 1 N N N 61.784 -137.912 42.629 8.019 -1.877 3.791 O40 0B2 42 38N H1 H1 H 0 1 N N N 58.526 -135.048 32.609 -6.006 0.588 -0.913 HAA 00E 43 38N H2 H2 H 0 1 N N N 58.776 -133.430 33.348 -5.983 -0.792 -2.037 HAB 00E 44 38N H6 H6 H 0 1 N N N 56.387 -135.744 32.770 -7.404 -2.696 -1.627 HD1 00E 45 38N H7 H7 H 0 1 N N N 56.240 -133.960 32.616 -6.423 -2.980 -0.168 HD1A 00E 46 38N H4 H4 H 0 1 N N N 57.880 -133.199 35.760 -8.326 0.717 -0.648 HD2 00E 47 38N H5 H5 H 0 1 N N N 56.764 -132.587 34.493 -8.522 -0.525 -1.908 HD2A 00E 48 38N H10 H10 H 0 1 N N N 54.090 -134.601 33.182 -8.437 -2.860 1.242 HE1 00E 49 38N H11 H11 H 0 1 N N N 54.653 -135.888 34.302 -8.665 -4.084 -0.032 HE1A 00E 50 38N H8 H8 H 0 1 N N N 55.692 -133.124 36.732 -10.542 -0.438 -0.504 HE2 00E 51 38N H9 H9 H 0 1 N N N 56.062 -134.847 36.388 -9.558 -0.683 0.959 HE2A 00E 52 38N H12 H12 H 0 1 N N N 60.579 -133.268 34.566 -3.451 -0.070 -1.454 H ALA 53 38N H13 H13 H 0 1 N N N 62.063 -135.667 35.404 -2.572 -1.317 1.036 HA ALA 54 38N H14 H14 H 0 1 N N N 63.756 -134.029 36.199 -1.790 -2.459 -1.684 HB1 ALA 55 38N H15 H15 H 0 1 N N N 63.252 -133.686 34.509 -1.115 -2.961 -0.115 HB2 ALA 56 38N H16 H16 H 0 1 N N N 62.615 -132.684 35.857 -2.831 -3.260 -0.483 HB3 ALA 57 38N H17 H17 H 0 1 N N N 62.471 -136.361 37.441 0.115 -1.346 0.835 HN1 0A1 58 38N H18 H18 H 0 1 N N N 60.945 -135.101 39.719 1.046 0.850 -0.850 HA 0A1 59 38N H19 H19 H 0 1 N N N 61.006 -137.459 40.700 1.020 1.031 2.196 HBC1 0A1 60 38N H20 H20 H 0 1 N N N 61.484 -138.032 39.066 1.926 2.128 1.126 HBC2 0A1 61 38N H21 H21 H 0 1 N N N 59.985 -137.940 37.234 0.764 3.709 -0.304 HD1 0A1 62 38N H27 H27 H 0 1 N N N 58.907 -136.515 41.118 -1.404 1.086 2.267 HD2 0A1 63 38N H22 H22 H 0 1 N N N 57.613 -137.894 36.561 -1.263 5.066 -0.637 HE1 0A1 64 38N H26 H26 H 0 1 N N N 56.540 -136.469 40.452 -3.433 2.443 1.946 HE2 0A1 65 38N H23 H23 H 0 1 N N N 53.563 -136.835 38.298 -5.042 3.155 0.811 HMC1 0A1 66 38N H24 H24 H 0 1 N N N 54.468 -137.385 39.749 -4.597 4.164 2.208 HMC2 0A1 67 38N H25 H25 H 0 1 N N N 54.669 -135.704 39.149 -5.597 4.844 0.902 HMC3 0A1 68 38N H28 H28 H 0 1 N N N 61.934 -135.497 41.825 3.587 1.253 -0.046 H28 0B2 69 38N H29 H29 H 0 1 N N N 64.909 -135.966 41.718 4.728 -1.433 -0.159 H29 0B2 70 38N H30 H30 H 0 1 N N N 65.168 -134.368 43.547 5.996 1.342 -0.164 H30 0B2 71 38N H31 H31 H 0 1 N N N 63.395 -134.088 43.592 6.898 -0.181 -0.353 H31 0B2 72 38N H32 H32 H 0 1 N N N 63.552 -133.214 41.203 4.612 0.715 -2.165 H32 0B2 73 38N H33 H33 H 0 1 N N N 65.631 -134.271 40.521 6.648 -1.549 -2.378 H33 0B2 74 38N H34 H34 H 0 1 N N N 66.525 -133.462 41.853 4.921 -1.740 -1.994 H34 0B2 75 38N H35 H35 H 0 1 N N N 65.035 -132.004 39.591 5.352 -2.170 -4.398 H35 0B2 76 38N H36 H36 H 0 1 N N N 66.810 -132.281 39.640 4.324 -0.733 -4.180 H36 0B2 77 38N H37 H37 H 0 1 N N N 66.875 -131.059 41.859 7.344 -0.712 -4.627 H37 0B2 78 38N H38 H38 H 0 1 N N N 66.334 -130.027 40.492 6.111 -0.306 -5.846 H38 0B2 79 38N H39 H39 H 0 1 N N N 64.868 -129.753 42.488 7.034 1.743 -4.798 H39 0B2 80 38N H40 H40 H 0 1 N N N 63.973 -130.446 41.094 5.307 1.552 -4.414 H40 0B2 81 38N H41 H41 H 0 1 N N N 65.092 -131.929 43.524 6.604 2.174 -2.394 H41 0B2 82 38N H42 H42 H 0 1 N N N 63.366 -131.698 43.083 7.631 0.736 -2.612 H42 0B2 83 38N H45 H45 H 0 1 N N N 64.405 -138.830 44.069 7.057 -1.579 1.366 H45 0B2 84 38N H46 H46 H 0 1 N N N 66.063 -138.058 42.293 4.898 -2.802 3.144 H46 0B2 85 38N H47 H47 H 0 1 N N N 65.199 -139.536 41.751 5.205 -3.226 1.442 H47 0B2 86 38N H48 H48 H 0 1 N N N 64.720 -137.929 41.107 6.430 -3.584 2.683 H48 0B2 87 38N H49 H49 H 0 1 N N N 62.475 -139.788 43.182 7.307 0.000 3.304 H49 0B2 88 38N H50 H50 H 0 1 N N N 62.953 -139.236 41.541 6.191 -1.024 4.239 H50 0B2 89 38N H51 H51 H 0 1 N N N 62.048 -137.232 43.238 8.473 -1.627 4.608 H51 0B2 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 38N C6 C7 SING N N 1 38N C6 N5 SING N N 2 38N C4 N5 SING N N 3 38N C4 C2 SING N N 4 38N C7 O8 SING N N 5 38N N5 C10 SING N N 6 38N C2 O3 DOUB N N 7 38N C2 N1 SING N N 8 38N N1 C11 SING N N 9 38N O8 C9 SING N N 10 38N C10 C9 SING N N 11 38N C12 C11 SING N N 12 38N C11 C13 SING N N 13 38N C13 O14 DOUB N N 14 38N C13 N15 SING N N 15 38N C24 C25 DOUB Y N 16 38N C24 C21 SING Y N 17 38N N15 C16 SING N N 18 38N C25 C18 SING Y N 19 38N O22 C21 SING N N 20 38N O22 C23 SING N N 21 38N C21 C20 DOUB Y N 22 38N C18 C17 SING N N 23 38N C18 C19 DOUB Y N 24 38N C16 C17 SING N N 25 38N C16 C26 SING N N 26 38N O27 C26 DOUB N N 27 38N C20 C19 SING Y N 28 38N C26 N28 SING N N 29 38N C43 C44 SING N N 30 38N C43 C42 SING N N 31 38N C44 C45 SING N N 32 38N C42 C41 SING N N 33 38N N28 C29 SING N N 34 38N C45 C46 SING N N 35 38N C41 C46 SING N N 36 38N C41 C30 SING N N 37 38N C38 C37 SING N N 38 38N C29 C30 SING N N 39 38N C29 C31 SING N N 40 38N C39 O40 SING N N 41 38N C39 C37 SING N N 42 38N C37 C31 SING N N 43 38N C31 O32 DOUB N N 44 38N C4 H1 SING N N 45 38N C4 H2 SING N N 46 38N C10 H4 SING N N 47 38N C10 H5 SING N N 48 38N C6 H6 SING N N 49 38N C6 H7 SING N N 50 38N C9 H8 SING N N 51 38N C9 H9 SING N N 52 38N C7 H10 SING N N 53 38N C7 H11 SING N N 54 38N N1 H12 SING N N 55 38N C11 H13 SING N N 56 38N C12 H14 SING N N 57 38N C12 H15 SING N N 58 38N C12 H16 SING N N 59 38N N15 H17 SING N N 60 38N C16 H18 SING N N 61 38N C17 H19 SING N N 62 38N C17 H20 SING N N 63 38N C25 H21 SING N N 64 38N C24 H22 SING N N 65 38N C23 H23 SING N N 66 38N C23 H24 SING N N 67 38N C23 H25 SING N N 68 38N C20 H26 SING N N 69 38N C19 H27 SING N N 70 38N N28 H28 SING N N 71 38N C29 H29 SING N N 72 38N C30 H30 SING N N 73 38N C30 H31 SING N N 74 38N C41 H32 SING N N 75 38N C42 H33 SING N N 76 38N C42 H34 SING N N 77 38N C43 H35 SING N N 78 38N C43 H36 SING N N 79 38N C44 H37 SING N N 80 38N C44 H38 SING N N 81 38N C45 H39 SING N N 82 38N C45 H40 SING N N 83 38N C46 H41 SING N N 84 38N C46 H42 SING N N 85 38N C37 H45 SING N N 86 38N C38 H46 SING N N 87 38N C38 H47 SING N N 88 38N C38 H48 SING N N 89 38N C39 H49 SING N N 90 38N C39 H50 SING N N 91 38N O40 H51 SING N N 92 # 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 38N SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)CC1CCCCC1)Cc2ccc(OC)cc2)C)CN3CCOCC3" 38N InChI InChI 1.03 "InChI=1S/C31H48N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h9-12,21-23,26-27,36H,4-8,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+/m1/s1" 38N InChIKey InChI 1.03 CTVSVADXPCPAKI-SEEQBUNISA-N 38N SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@H](C)CO)cc1" 38N SMILES CACTVS 3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCCC3)C(=O)[CH](C)CO)cc1" 38N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCOCC3" 38N SMILES "OpenEye OEToolkits" 1.7.6 "CC(CO)C(=O)C(CC1CCCCC1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3" # 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 38N "SYSTEMATIC NAME" ACDLabs 12.01 "N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide" 38N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[(2S,4R)-1-cyclohexyl-4-methyl-5-oxidanyl-3-oxidanylidene-pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]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 38N "Create component" 2014-07-08 PDBJ 38N "Modify formula" 2014-07-08 PDBJ 38N "Modify name" 2014-07-08 PDBJ 38N "Initial release" 2014-07-23 RCSB #