data_7HZ # _chem_comp.id 7HZ _chem_comp.name "N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-31 _chem_comp.pdbx_modified_date 2017-01-06 _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 553.607 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HZ _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 5TRS _chem_comp.pdbx_subcomponent_list "02J 7J4 7C9 7CD" _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 7HZ C39 C28 C 0 1 Y N N -4.381 -25.297 35.871 -4.861 -3.617 1.531 C4 02J 1 7HZ C37 C26 C 0 1 Y N N -3.451 -24.324 36.266 -5.747 -4.510 1.034 C5 02J 2 7HZ C38 C27 C 0 1 N N N -2.307 -23.734 35.526 -6.535 -5.529 1.818 C6 02J 3 7HZ O36 O6 O 0 1 Y N N -3.791 -23.979 37.552 -5.789 -4.313 -0.291 O1 02J 4 7HZ N35 N5 N 0 1 Y N N -4.859 -24.660 37.986 -5.046 -3.425 -0.637 N2 02J 5 7HZ C34 C25 C 0 1 Y N N -5.283 -25.497 37.011 -4.410 -2.907 0.384 C3 02J 6 7HZ C33 C24 C 0 1 N N N -6.442 -26.424 37.094 -3.421 -1.802 0.351 C41 02J 7 7HZ O40 O7 O 0 1 N N N -6.975 -26.579 38.213 -2.905 -1.418 1.382 O42 02J 8 7HZ O01 O1 O 0 1 N N N -7.910 -28.512 33.964 -0.762 -1.614 0.388 O01 7J4 9 7HZ C02 C1 C 0 1 N N N -8.122 -28.989 35.098 -0.799 -0.623 -0.310 C02 7J4 10 7HZ C22 C17 C 0 1 N N S -8.159 -28.014 36.211 -2.117 -0.134 -0.854 C22 7J4 11 7HZ C23 C18 C 0 1 N N N -9.502 -27.267 36.146 -2.622 1.029 0.002 C23 7J4 12 7HZ C24 C19 C 0 1 N N N -10.320 -27.034 37.367 -3.875 1.598 -0.612 C24 7J4 13 7HZ N25 N3 N 0 1 N N N -10.796 -25.739 37.688 -4.501 2.638 -0.025 N25 7J4 14 7HZ O26 O4 O 0 1 N N N -11.556 -25.469 38.797 -5.679 3.172 -0.602 O26 7J4 15 7HZ C27 C20 C 0 1 N N N -12.913 -25.086 38.492 -6.235 4.270 0.125 C27 7J4 16 7HZ C28 C21 C 0 1 N N N -13.703 -26.199 37.848 -6.593 3.815 1.541 C28 7J4 17 7HZ C29 C22 C 0 1 N N N -13.616 -24.662 39.771 -5.212 5.405 0.197 C29 7J4 18 7HZ C30 C23 C 0 1 N N N -12.883 -23.872 37.561 -7.497 4.764 -0.586 C30 7J4 19 7HZ O31 O5 O 0 1 N N N -10.608 -28.001 38.103 -4.320 1.121 -1.633 O31 7J4 20 7HZ N32 N4 N 0 1 N N N -7.011 -27.138 36.062 -3.094 -1.225 -0.822 N32 7J4 21 7HZ O20 O3 O 0 1 N N N -6.212 -32.371 33.936 2.491 -0.936 -2.269 O20 7C9 22 7HZ N03 N1 N 0 1 N N N -8.310 -30.340 35.149 0.337 0.040 -0.600 N03 7C9 23 7HZ C04 C2 C 0 1 N N S -8.261 -31.127 33.954 1.618 -0.436 -0.071 C04 7C9 24 7HZ C05 C3 C 0 1 N N N -9.699 -31.366 33.436 2.587 0.716 0.010 C05 7C9 25 7HZ O18 O2 O 0 1 N N N -10.573 -31.459 34.324 2.242 1.825 -0.339 O18 7C9 26 7HZ C19 C15 C 0 1 N N N -7.584 -32.467 34.253 2.184 -1.513 -0.998 C19 7C9 27 7HZ C21 C16 C 0 1 N N N -5.851 -33.363 32.990 3.028 -1.863 -3.214 C21 7C9 28 7HZ C11 C8 C 0 1 Y N N -13.400 -28.683 29.224 8.530 0.248 2.140 C11 7CD 29 7HZ C10 C7 C 0 1 Y N N -12.762 -29.744 28.633 7.626 0.896 2.924 C10 7CD 30 7HZ C12 C9 C 0 1 Y N N -13.399 -28.557 30.634 8.241 0.031 0.781 C12 7CD 31 7HZ C14 C11 C 0 1 Y N N -12.794 -29.311 32.792 6.719 0.266 -1.106 C14 7CD 32 7HZ C13 C10 C 0 1 Y N N -12.763 -29.486 31.389 7.008 0.484 0.252 C13 7CD 33 7HZ C15 C12 C 0 1 Y N N -13.432 -28.254 33.385 7.626 -0.376 -1.893 C15 7CD 34 7HZ N06 N2 N 0 1 N N N -10.037 -31.457 32.112 3.837 0.513 0.471 N06 7CD 35 7HZ C07 C4 C 0 1 N N N -11.363 -31.696 31.576 4.779 1.633 0.550 C07 7CD 36 7HZ C08 C5 C 0 1 Y N N -12.076 -30.603 30.794 6.096 1.143 1.094 C08 7CD 37 7HZ C09 C6 C 0 1 Y N N -12.105 -30.698 29.424 6.415 1.347 2.402 C09 7CD 38 7HZ C16 C13 C 0 1 Y N N -14.080 -27.304 32.599 8.839 -0.821 -1.372 C16 7CD 39 7HZ C17 C14 C 0 1 Y N N -14.064 -27.448 31.241 9.152 -0.628 -0.061 C17 7CD 40 7HZ H35 H35 H 0 1 N N N -4.425 -25.800 34.916 -4.567 -3.474 2.561 H4 02J 41 7HZ H32 H32 H 0 1 N N N -1.797 -22.998 36.165 -7.483 -5.091 2.132 H6 02J 42 7HZ H33 H33 H 0 1 N N N -1.601 -24.530 35.248 -6.727 -6.400 1.192 H6A 02J 43 7HZ H34 H34 H 0 1 N N N -2.676 -23.237 34.617 -5.965 -5.831 2.696 H6B 02J 44 7HZ H18 H18 H 0 1 N N N -8.099 -28.549 37.170 -1.983 0.204 -1.882 H18 7J4 45 7HZ H19 H19 H 0 1 N N N -9.286 -26.275 35.723 -2.841 0.671 1.009 H19 7J4 46 7HZ H20 H20 H 0 1 N N N -10.138 -27.832 35.449 -1.857 1.804 0.051 H20 7J4 47 7HZ H21 H21 H 0 1 N N N -10.566 -24.983 37.075 -4.145 3.019 0.793 H21 7J4 48 7HZ H22 H22 H 0 1 N N N -13.723 -27.071 38.519 -5.694 3.462 2.047 H22 7J4 49 7HZ H23 H23 H 0 1 N N N -14.731 -25.857 37.660 -7.017 4.652 2.095 H23 7J4 50 7HZ H24 H24 H 0 1 N N N -13.230 -26.480 36.896 -7.322 3.006 1.490 H24 7J4 51 7HZ H25 H25 H 0 1 N N N -13.656 -25.513 40.467 -4.957 5.729 -0.812 H25 7J4 52 7HZ H26 H26 H 0 1 N N N -13.062 -23.834 40.236 -5.636 6.242 0.751 H26 7J4 53 7HZ H27 H27 H 0 1 N N N -14.639 -24.332 39.535 -4.313 5.053 0.703 H27 7J4 54 7HZ H28 H28 H 0 1 N N N -12.307 -23.062 38.032 -8.226 3.955 -0.637 H28 7J4 55 7HZ H29 H29 H 0 1 N N N -12.410 -24.152 36.608 -7.921 5.601 -0.032 H29 7J4 56 7HZ H30 H30 H 0 1 N N N -13.911 -23.529 37.373 -7.242 5.088 -1.595 H30 7J4 57 7HZ H31 H31 H 0 1 N N N -6.607 -27.047 35.152 -3.506 -1.531 -1.645 H31 7J4 58 7HZ H2 H2 H 0 1 N N N -7.687 -30.603 33.175 1.467 -0.855 0.924 H6 7C9 59 7HZ H13 H13 H 0 1 N N N -8.048 -33.258 33.646 1.446 -2.305 -1.128 H13 7C9 60 7HZ H14 H14 H 0 1 N N N -7.700 -32.708 35.320 3.091 -1.930 -0.560 H14 7C9 61 7HZ H15 H15 H 0 1 N N N -4.780 -33.274 32.755 3.953 -2.287 -2.822 H15 7C9 62 7HZ H16 H16 H 0 1 N N N -6.052 -34.360 33.409 2.308 -2.662 -3.389 H16 7C9 63 7HZ H17 H17 H 0 1 N N N -6.441 -33.226 32.072 3.234 -1.347 -4.152 H17 7C9 64 7HZ H1 H1 H 0 1 N N N -8.483 -30.784 36.028 0.308 0.832 -1.159 H2 7C9 65 7HZ H8 H8 H 0 1 N N N -13.902 -27.946 28.615 9.466 -0.092 2.557 H1 7CD 66 7HZ H7 H7 H 0 1 N N N -12.766 -29.845 27.558 7.850 1.062 3.968 H2 7CD 67 7HZ H9 H9 H 0 1 N N N -12.297 -30.037 33.418 5.783 0.605 -1.524 H3 7CD 68 7HZ H10 H10 H 0 1 N N N -13.433 -28.157 34.461 7.402 -0.544 -2.936 H4 7CD 69 7HZ H3 H3 H 0 1 N N N -9.296 -31.348 31.449 4.113 -0.374 0.751 H7 7CD 70 7HZ H4 H4 H 0 1 N N N -12.009 -31.949 32.429 4.930 2.052 -0.444 H8 7CD 71 7HZ H5 H5 H 0 1 N N N -11.283 -32.565 30.906 4.376 2.401 1.211 H9 7CD 72 7HZ H6 H6 H 0 1 N N N -11.609 -31.529 28.944 5.714 1.857 3.046 H10 7CD 73 7HZ H11 H11 H 0 1 N N N -14.587 -26.467 33.056 9.541 -1.328 -2.017 H11 7CD 74 7HZ H12 H12 H 0 1 N N N -14.559 -26.716 30.620 10.097 -0.979 0.329 H12 7CD 75 # 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 7HZ C10 C11 DOUB Y N 1 7HZ C10 C09 SING Y N 2 7HZ C11 C12 SING Y N 3 7HZ C09 C08 DOUB Y N 4 7HZ C12 C17 DOUB Y N 5 7HZ C12 C13 SING Y N 6 7HZ C08 C13 SING Y N 7 7HZ C08 C07 SING N N 8 7HZ C17 C16 SING Y N 9 7HZ C13 C14 DOUB Y N 10 7HZ C07 N06 SING N N 11 7HZ N06 C05 SING N N 12 7HZ C16 C15 DOUB Y N 13 7HZ C14 C15 SING Y N 14 7HZ C21 O20 SING N N 15 7HZ C05 C04 SING N N 16 7HZ C05 O18 DOUB N N 17 7HZ O20 C19 SING N N 18 7HZ C04 C19 SING N N 19 7HZ C04 N03 SING N N 20 7HZ O01 C02 DOUB N N 21 7HZ C02 N03 SING N N 22 7HZ C02 C22 SING N N 23 7HZ C38 C37 SING N N 24 7HZ C39 C37 DOUB Y N 25 7HZ C39 C34 SING Y N 26 7HZ N32 C22 SING N N 27 7HZ N32 C33 SING N N 28 7HZ C23 C22 SING N N 29 7HZ C23 C24 SING N N 30 7HZ C37 O36 SING Y N 31 7HZ C34 C33 SING N N 32 7HZ C34 N35 DOUB Y N 33 7HZ C33 O40 DOUB N N 34 7HZ C24 N25 SING N N 35 7HZ C24 O31 DOUB N N 36 7HZ O36 N35 SING Y N 37 7HZ C30 C27 SING N N 38 7HZ N25 O26 SING N N 39 7HZ C28 C27 SING N N 40 7HZ C27 O26 SING N N 41 7HZ C27 C29 SING N N 42 7HZ N03 H1 SING N N 43 7HZ C04 H2 SING N N 44 7HZ N06 H3 SING N N 45 7HZ C07 H4 SING N N 46 7HZ C07 H5 SING N N 47 7HZ C09 H6 SING N N 48 7HZ C10 H7 SING N N 49 7HZ C11 H8 SING N N 50 7HZ C14 H9 SING N N 51 7HZ C15 H10 SING N N 52 7HZ C16 H11 SING N N 53 7HZ C17 H12 SING N N 54 7HZ C19 H13 SING N N 55 7HZ C19 H14 SING N N 56 7HZ C21 H15 SING N N 57 7HZ C21 H16 SING N N 58 7HZ C21 H17 SING N N 59 7HZ C22 H18 SING N N 60 7HZ C23 H19 SING N N 61 7HZ C23 H20 SING N N 62 7HZ N25 H21 SING N N 63 7HZ C28 H22 SING N N 64 7HZ C28 H23 SING N N 65 7HZ C28 H24 SING N N 66 7HZ C29 H25 SING N N 67 7HZ C29 H26 SING N N 68 7HZ C29 H27 SING N N 69 7HZ C30 H28 SING N N 70 7HZ C30 H29 SING N N 71 7HZ C30 H30 SING N N 72 7HZ N32 H31 SING N N 73 7HZ C38 H32 SING N N 74 7HZ C38 H33 SING N N 75 7HZ C38 H34 SING N N 76 7HZ C39 H35 SING N N 77 # 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 7HZ SMILES ACDLabs 12.01 "c1c(onc1C(=O)NC(C(=O)NC(COC)C(=O)NCc2c3c(ccc2)cccc3)CC(NOC(C)(C)C)=O)C" 7HZ InChI InChI 1.03 "InChI=1S/C28H35N5O7/c1-17-13-22(32-39-17)27(37)30-21(14-24(34)33-40-28(2,3)4)26(36)31-23(16-38-5)25(35)29-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,21,23H,14-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)/t21-,23-/m0/s1" 7HZ InChIKey InChI 1.03 SDQPNMCIUPBBDV-GMAHTHKFSA-N 7HZ SMILES_CANONICAL CACTVS 3.385 "COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23" 7HZ SMILES CACTVS 3.385 "COC[CH](NC(=O)[CH](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23" 7HZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](COC)C(=O)NCc2cccc3c2cccc3" 7HZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)C(=O)NC(CC(=O)NOC(C)(C)C)C(=O)NC(COC)C(=O)NCc2cccc3c2cccc3" # 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 7HZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide" 7HZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-~{N}'-[(2-methylpropan-2-yl)oxy]butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7HZ "Create component" 2016-10-31 RCSB 7HZ "Modify subcomponent list" 2016-11-01 RCSB 7HZ "Initial release" 2017-01-11 RCSB #