data_38X # _chem_comp.id 38X _chem_comp.name "N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H46 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-09 _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 626.785 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38X _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 4QLU _chem_comp.pdbx_subcomponent_list "38U DAL TRP 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 38X C59 C59 C 0 1 N N N 11.405 -139.231 23.743 6.794 0.056 -2.312 C59 38U 1 38X C58 C58 C 0 1 N N N 11.451 -137.724 23.877 6.356 -0.751 -1.117 C58 38U 2 38X C57 C57 C 0 1 Y N N 11.911 -137.090 24.947 7.110 -1.875 -0.548 C57 38U 3 38X C56 C56 C 0 1 Y N N 12.334 -137.508 26.125 8.328 -2.462 -0.914 C56 38U 4 38X C55 C55 C 0 1 Y N N 12.767 -136.665 27.108 8.820 -3.529 -0.194 C55 38U 5 38X C54 C54 C 0 1 Y N N 12.740 -135.333 26.847 8.118 -4.025 0.890 C54 38U 6 38X C53 C53 C 0 1 Y N N 12.260 -134.948 25.627 6.912 -3.452 1.260 C53 38U 7 38X C52 C52 C 0 1 Y N N 11.857 -135.808 24.709 6.410 -2.387 0.549 C52 38U 8 38X C51 C51 C 0 1 N N N 11.346 -135.622 23.441 5.158 -1.556 0.689 C51 38U 9 38X C50 C50 C 0 1 N N N 11.091 -136.865 22.955 5.224 -0.535 -0.423 C50 38U 10 38X C2 C2 C 0 1 N N N 10.568 -137.145 21.765 4.228 0.501 -0.701 C2 38U 11 38X O3 O3 O 0 1 N N N 10.452 -138.285 21.398 4.392 1.270 -1.630 O3 38U 12 38X N1 N1 N 0 1 N N N 10.234 -136.131 21.003 3.128 0.604 0.071 N DAL 13 38X C11 C11 C 0 1 N N R 9.600 -136.226 19.699 2.131 1.640 -0.207 CA DAL 14 38X C12 C12 C 0 1 N N N 8.618 -137.374 19.638 2.550 2.946 0.471 CB DAL 15 38X C13 C13 C 0 1 N N N 10.617 -136.272 18.645 0.791 1.204 0.327 C DAL 16 38X O14 O14 O 0 1 N N N 11.493 -135.451 18.700 0.732 0.414 1.245 O DAL 17 38X N15 N15 N 0 1 N N N 10.476 -137.140 17.662 -0.342 1.693 -0.216 N TRP 18 38X C16 C16 C 0 1 N N S 11.450 -137.215 16.592 -1.640 1.359 0.374 CA TRP 19 38X C26 C26 C 0 1 N N N 10.668 -137.303 15.304 -2.150 0.074 -0.226 C TRP 20 38X O27 O27 O 0 1 N N N 9.520 -137.649 15.334 -1.493 -0.506 -1.065 O TRP 21 38X C17 C17 C 0 1 N N N 12.491 -138.329 16.907 -2.635 2.485 0.089 CB TRP 22 38X C66 C66 C 0 1 Y N N 13.866 -137.718 17.275 -2.194 3.738 0.800 CG TRP 23 38X C65 C65 C 0 1 Y N N 14.151 -136.474 17.096 -2.570 4.135 2.026 CD1 TRP 24 38X C67 C67 C 0 1 Y N N 14.928 -138.267 17.804 -1.269 4.752 0.287 CD2 TRP 25 38X N69 N69 N 0 1 Y N N 15.360 -136.262 17.489 -1.965 5.322 2.338 NE1 TRP 26 38X C68 C68 C 0 1 Y N N 15.853 -137.351 17.915 -1.163 5.727 1.295 CE2 TRP 27 38X C63 C63 C 0 1 Y N N 15.218 -139.490 18.200 -0.553 4.898 -0.903 CE3 TRP 28 38X C60 C60 C 0 1 Y N N 17.054 -137.551 18.399 -0.341 6.831 1.091 CZ2 TRP 29 38X C62 C62 C 0 1 Y N N 16.475 -139.788 18.719 0.249 5.990 -1.082 CZ3 TRP 30 38X C61 C61 C 0 1 Y N N 17.425 -138.794 18.827 0.357 6.956 -0.090 CH2 TRP 31 38X N28 N28 N 0 1 N N N 11.257 -136.893 14.205 -3.335 -0.431 0.169 N28 0B2 32 38X C29 C29 C 0 1 N N S 10.593 -136.762 12.913 -3.830 -1.680 -0.415 C29 0B2 33 38X C30 C30 C 0 1 N N N 10.663 -135.243 12.726 -4.794 -2.353 0.563 C30 0B2 34 38X C41 C41 C 0 1 N N N 9.398 -134.401 12.736 -4.034 -2.769 1.824 C41 0B2 35 38X C42 C42 C 0 1 N N N 9.882 -132.969 12.695 -3.004 -3.843 1.467 C42 0B2 36 38X C43 C43 C 0 1 N N N 9.126 -131.926 13.434 -2.243 -4.259 2.728 C43 0B2 37 38X C44 C44 C 0 1 N N N 7.739 -132.287 13.663 -3.228 -4.819 3.756 C44 0B2 38 38X C45 C45 C 0 1 N N N 7.715 -133.518 14.471 -4.258 -3.745 4.113 C45 0B2 39 38X C46 C46 C 0 1 N N N 8.553 -134.675 13.936 -5.018 -3.329 2.853 C46 0B2 40 38X C31 C31 C 0 1 N N N 11.346 -137.467 11.747 -4.551 -1.381 -1.704 C31 0B2 41 38X O32 O32 O 0 1 N N N 12.663 -137.363 12.018 -4.880 -0.248 -1.963 O32 0B2 42 38X C37 C37 C 0 1 N N R 11.051 -138.996 11.550 -4.860 -2.495 -2.671 C37 0B2 43 38X C38 C38 C 0 1 N N N 9.579 -139.279 11.671 -3.649 -2.737 -3.574 C38 0B2 44 38X C39 C39 C 0 1 N N N 11.663 -139.786 12.676 -6.067 -2.107 -3.528 C39 0B2 45 38X O40 O40 O 0 1 N N N 12.891 -139.235 13.061 -6.432 -3.207 -4.363 O40 0B2 46 38X H4 H4 H 0 1 N N N 11.767 -139.694 24.673 7.746 -0.326 -2.679 H4 38U 47 38X H5 H5 H 0 1 N N N 10.370 -139.551 23.553 6.043 -0.023 -3.099 H5 38U 48 38X H6 H6 H 0 1 N N N 12.045 -139.544 22.905 6.909 1.101 -2.023 H6 38U 49 38X H7 H7 H 0 1 N N N 12.338 -138.570 26.321 8.880 -2.079 -1.760 H7 38U 50 38X H8 H8 H 0 1 N N N 13.118 -137.043 28.057 9.760 -3.980 -0.478 H8 38U 51 38X H9 H9 H 0 1 N N N 13.083 -134.609 27.572 8.510 -4.862 1.448 H9 38U 52 38X H10 H10 H 0 1 N N N 12.208 -133.893 25.403 6.366 -3.842 2.106 H10 38U 53 38X H11 H11 H 0 1 N N N 12.080 -135.106 22.805 4.274 -2.184 0.576 H11 38U 54 38X H12 H12 H 0 1 N N N 10.419 -135.031 23.485 5.143 -1.056 1.657 H12 38U 55 38X H1 H1 H 0 1 N N N 10.433 -135.214 21.349 2.997 -0.009 0.812 H DAL 56 38X H13 H13 H 0 1 N N N 9.018 -135.305 19.549 2.060 1.796 -1.284 HA DAL 57 38X H14 H14 H 0 1 N N N 7.887 -137.276 20.454 2.540 2.813 1.553 HB1 DAL 58 38X H15 H15 H 0 1 N N N 8.093 -137.356 18.672 3.555 3.217 0.147 HB2 DAL 59 38X H16 H16 H 0 1 N N N 9.160 -138.326 19.743 1.854 3.738 0.196 HB3 DAL 60 38X H17 H17 H 0 1 N N N 9.687 -137.754 17.655 -0.297 2.266 -0.998 H TRP 61 38X H18 H18 H 0 1 N N N 12.003 -136.264 16.571 -1.529 1.237 1.452 HA TRP 62 38X H2 H2 H 0 1 N N N 12.128 -138.932 17.752 -2.675 2.672 -0.985 HB2 TRP 63 38X H3 H3 H 0 1 N N N 12.609 -138.972 16.022 -3.624 2.195 0.443 HB3 TRP 64 38X H24 H24 H 0 1 N N N 13.485 -135.730 16.684 -3.249 3.597 2.671 HD1 TRP 65 38X H39 H39 H 0 1 N N N 15.833 -135.381 17.463 -2.083 5.805 3.171 HE1 TRP 66 38X H19 H19 H 0 1 N N N 14.474 -140.268 18.121 -0.632 4.151 -1.679 HE3 TRP 67 38X H23 H23 H 0 1 N N N 17.753 -136.730 18.460 -0.250 7.587 1.857 HZ2 TRP 68 38X H21 H21 H 0 1 N N N 16.705 -140.794 19.036 0.803 6.103 -2.002 HZ3 TRP 69 38X H22 H22 H 0 1 N N N 18.409 -138.988 19.228 0.994 7.814 -0.246 HH2 TRP 70 38X H25 H25 H 0 1 N N N 12.227 -136.654 14.257 -3.861 0.033 0.840 H28 0B2 71 38X H26 H26 H 0 1 N N N 9.547 -137.101 12.954 -2.991 -2.346 -0.614 H29 0B2 72 38X H27 H27 H 0 1 N N N 11.149 -135.068 11.755 -5.587 -1.655 0.831 H30 0B2 73 38X H28 H28 H 0 1 N N N 11.304 -134.856 13.532 -5.231 -3.235 0.095 H31 0B2 74 38X H29 H29 H 0 1 N N N 8.819 -134.612 11.825 -3.524 -1.902 2.244 H32 0B2 75 38X H30 H30 H 0 1 N N N 10.907 -132.965 13.093 -3.514 -4.710 1.048 H33 0B2 76 38X H31 H31 H 0 1 N N N 9.898 -132.666 11.638 -2.302 -3.444 0.734 H34 0B2 77 38X H32 H32 H 0 1 N N N 9.612 -131.765 14.408 -1.510 -5.024 2.474 H35 0B2 78 38X H33 H33 H 0 1 N N N 9.154 -130.993 12.851 -1.733 -3.392 3.147 H36 0B2 79 38X H34 H34 H 0 1 N N N 7.227 -131.477 14.202 -3.738 -5.686 3.337 H37 0B2 80 38X H35 H35 H 0 1 N N N 7.235 -132.462 12.701 -2.686 -5.115 4.654 H38 0B2 81 38X H36 H36 H 0 1 N N N 8.084 -133.270 15.477 -4.959 -4.144 4.846 H39 0B2 82 38X H38 H38 H 0 1 N N N 6.671 -133.859 14.537 -3.748 -2.878 4.533 H40 0B2 83 38X H37 H37 H 0 1 N N N 7.864 -135.492 13.677 -5.752 -2.564 3.107 H41 0B2 84 38X H20 H20 H 0 1 N N N 9.222 -135.002 14.745 -5.528 -4.196 2.433 H42 0B2 85 38X H40 H40 H 0 1 N N N 11.438 -139.333 10.577 -5.087 -3.405 -2.115 H45 0B2 86 38X H41 H41 H 0 1 N N N 9.399 -140.355 11.529 -3.423 -1.827 -4.130 H46 0B2 87 38X H42 H42 H 0 1 N N N 9.229 -138.977 12.669 -2.790 -3.014 -2.964 H47 0B2 88 38X H43 H43 H 0 1 N N N 9.032 -138.712 10.903 -3.873 -3.543 -4.273 H48 0B2 89 38X H44 H44 H 0 1 N N N 10.978 -139.777 13.537 -6.904 -1.848 -2.880 H49 0B2 90 38X H45 H45 H 0 1 N N N 11.821 -140.823 12.344 -5.810 -1.249 -4.149 H50 0B2 91 38X H46 H46 H 0 1 N N N 12.982 -138.368 12.683 -7.192 -3.032 -4.935 H51 0B2 92 # 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 38X C37 C38 SING N N 1 38X C37 C31 SING N N 2 38X C37 C39 SING N N 3 38X C31 O32 DOUB N N 4 38X C31 C29 SING N N 5 38X C39 O40 SING N N 6 38X C42 C41 SING N N 7 38X C42 C43 SING N N 8 38X C30 C41 SING N N 9 38X C30 C29 SING N N 10 38X C41 C46 SING N N 11 38X C29 N28 SING N N 12 38X C43 C44 SING N N 13 38X C44 C45 SING N N 14 38X C46 C45 SING N N 15 38X N28 C26 SING N N 16 38X C26 O27 DOUB N N 17 38X C26 C16 SING N N 18 38X C16 C17 SING N N 19 38X C16 N15 SING N N 20 38X C17 C66 SING N N 21 38X C65 C66 DOUB Y N 22 38X C65 N69 SING Y N 23 38X C66 C67 SING Y N 24 38X N69 C68 SING Y N 25 38X N15 C13 SING N N 26 38X C67 C68 DOUB Y N 27 38X C67 C63 SING Y N 28 38X C68 C60 SING Y N 29 38X C63 C62 DOUB Y N 30 38X C60 C61 DOUB Y N 31 38X C13 O14 DOUB N N 32 38X C13 C11 SING N N 33 38X C62 C61 SING Y N 34 38X C12 C11 SING N N 35 38X C11 N1 SING N N 36 38X N1 C2 SING N N 37 38X O3 C2 DOUB N N 38 38X C2 C50 SING N N 39 38X C50 C51 SING N N 40 38X C50 C58 DOUB N N 41 38X C51 C52 SING N N 42 38X C59 C58 SING N N 43 38X C58 C57 SING N N 44 38X C52 C57 DOUB Y N 45 38X C52 C53 SING Y N 46 38X C57 C56 SING Y N 47 38X C53 C54 DOUB Y N 48 38X C56 C55 DOUB Y N 49 38X C54 C55 SING Y N 50 38X N1 H1 SING N N 51 38X C17 H2 SING N N 52 38X C17 H3 SING N N 53 38X C59 H4 SING N N 54 38X C59 H5 SING N N 55 38X C59 H6 SING N N 56 38X C56 H7 SING N N 57 38X C55 H8 SING N N 58 38X C54 H9 SING N N 59 38X C53 H10 SING N N 60 38X C51 H11 SING N N 61 38X C51 H12 SING N N 62 38X C11 H13 SING N N 63 38X C12 H14 SING N N 64 38X C12 H15 SING N N 65 38X C12 H16 SING N N 66 38X N15 H17 SING N N 67 38X C16 H18 SING N N 68 38X C63 H19 SING N N 69 38X C62 H21 SING N N 70 38X C61 H22 SING N N 71 38X C60 H23 SING N N 72 38X C65 H24 SING N N 73 38X N28 H25 SING N N 74 38X C29 H26 SING N N 75 38X C30 H27 SING N N 76 38X C30 H28 SING N N 77 38X C41 H29 SING N N 78 38X C42 H30 SING N N 79 38X C42 H31 SING N N 80 38X C43 H32 SING N N 81 38X C43 H33 SING N N 82 38X C44 H34 SING N N 83 38X C44 H35 SING N N 84 38X C45 H36 SING N N 85 38X C46 H37 SING N N 86 38X C37 H40 SING N N 87 38X C38 H41 SING N N 88 38X C38 H42 SING N N 89 38X C38 H43 SING N N 90 38X C39 H44 SING N N 91 38X C39 H45 SING N N 92 38X O40 H46 SING N N 93 38X C46 H20 SING N N 94 38X C45 H38 SING N N 95 38X N69 H39 SING N N 96 # 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 38X SMILES ACDLabs 12.01 "O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5" 38X InChI InChI 1.03 ;InChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1 ; 38X InChIKey InChI 1.03 WFCYBAJFPAJLJW-BVZMXYCPSA-N 38X SMILES_CANONICAL CACTVS 3.385 "C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4" 38X SMILES CACTVS 3.385 "C[CH](CO)C(=O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C4=C(C)c5ccccc5C4" 38X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(Cc2c1cccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](CC5CCCCC5)C(=O)[C@H](C)CO" 38X SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(CC5CCCCC5)C(=O)C(C)CO" # 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 38X "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide" 38X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R)-1-[[(2S)-1-[[(2S,4R)-1-cyclohexyl-4-methyl-5-oxidanyl-3-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-1H-indene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 38X "Create component" 2014-07-09 PDBJ 38X "Modify subcomponent list" 2014-07-11 PDBJ 38X "Modify name" 2014-07-11 PDBJ 38X "Initial release" 2014-07-23 RCSB #