data_7HY # _chem_comp.id 7HY _chem_comp.name "N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H38 N4 O4" _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 530.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HY _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 5TRR _chem_comp.pdbx_subcomponent_list "HCI 7CC ALA 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 7HY C30 C23 C 0 1 N N N -6.562 -29.757 36.937 3.693 -0.676 0.466 C1 HCI 1 7HY O39 O4 O 0 1 N N N -6.187 -30.924 37.058 3.258 -1.068 1.529 O1 HCI 2 7HY C31 C24 C 0 1 N N N -5.593 -28.617 37.104 4.881 -1.360 -0.160 C2 HCI 3 7HY C32 C25 C 0 1 N N N -4.216 -28.838 36.444 5.343 -2.507 0.742 C3 HCI 4 7HY C33 C26 C 0 1 Y N N -3.250 -27.711 36.526 6.531 -3.191 0.116 "C1'" HCI 5 7HY C34 C27 C 0 1 Y N N -3.168 -26.709 35.566 6.341 -4.249 -0.753 "C2'" HCI 6 7HY C35 C28 C 0 1 Y N N -2.237 -25.665 35.691 7.431 -4.876 -1.327 "C3'" HCI 7 7HY C36 C29 C 0 1 Y N N -1.369 -25.613 36.785 8.711 -4.444 -1.033 "C4'" HCI 8 7HY C37 C30 C 0 1 Y N N -1.445 -26.616 37.754 8.901 -3.385 -0.165 "C5'" HCI 9 7HY C38 C31 C 0 1 Y N N -2.382 -27.646 37.615 7.810 -2.756 0.405 "C6'" HCI 10 7HY O01 O1 O 0 1 N N N -8.087 -30.764 34.204 0.854 -0.847 -0.719 O01 7CC 11 7HY C02 C9 C 0 1 N N N -8.448 -31.382 35.192 0.698 0.137 -0.027 C02 7CC 12 7HY C20 C16 C 0 1 N N S -8.831 -30.612 36.474 1.888 0.959 0.393 C22 7CC 13 7HY C21 C17 C 0 1 N N N -10.267 -30.055 36.203 1.732 2.388 -0.133 C23 7CC 14 7HY C22 C18 C 0 1 N N N -11.101 -29.495 37.324 2.851 3.245 0.402 C24 7CC 15 7HY N23 N3 N 0 1 N N N -11.938 -28.347 37.101 2.980 4.520 -0.013 N25 7CC 16 7HY C26 C21 C 0 1 N N N -12.027 -27.671 35.786 2.034 5.074 -0.985 C26 7CC 17 7HY C27 C22 C 0 1 N N N -13.057 -28.323 34.820 0.853 5.704 -0.244 C27 7CC 18 7HY C24 C19 C 0 1 N N N -12.751 -27.819 38.205 4.068 5.353 0.507 C28 7CC 19 7HY C25 C20 C 0 1 N N N -11.936 -27.070 39.283 5.298 5.205 -0.391 C29 7CC 20 7HY O28 O3 O 0 1 N N N -11.057 -30.023 38.444 3.635 2.786 1.207 O30 7CC 21 7HY N29 N4 N 0 1 N N N -7.906 -29.539 36.638 3.110 0.367 -0.157 N31 7CC 22 7HY N03 N1 N 0 1 N N N -8.522 -32.784 35.158 -0.541 0.495 0.364 N ALA 23 7HY C04 C10 C 0 1 N N S -8.203 -33.544 33.966 -1.699 -0.305 -0.045 CA ALA 24 7HY C05 C11 C 0 1 N N N -9.526 -33.998 33.320 -2.934 0.559 -0.038 C ALA 25 7HY O18 O2 O 0 1 N N N -10.509 -34.098 34.066 -2.855 1.727 0.277 O ALA 26 7HY C19 C15 C 0 1 N N N -7.390 -34.747 34.356 -1.885 -1.468 0.932 CB ALA 27 7HY C11 C2 C 0 1 Y N N -13.127 -31.862 28.825 -8.721 -1.462 -1.615 C11 7CD 28 7HY C10 C1 C 0 1 Y N N -12.375 -32.874 28.242 -8.086 -0.624 -2.479 C10 7CD 29 7HY C12 C3 C 0 1 Y N N -13.195 -31.734 30.256 -8.269 -1.566 -0.288 C12 7CD 30 7HY C14 C5 C 0 1 Y N N -12.605 -32.475 32.462 -6.697 -0.903 1.452 C14 7CD 31 7HY C13 C4 C 0 1 Y N N -12.496 -32.644 31.058 -7.150 -0.799 0.126 C13 7CD 32 7HY C15 C6 C 0 1 Y N N -13.360 -31.462 33.061 -7.336 -1.736 2.319 C15 7CD 33 7HY N06 N2 N 0 1 N N N -9.654 -34.277 31.957 -4.126 0.033 -0.383 N06 7CD 34 7HY C07 C12 C 0 1 N N N -10.940 -34.722 31.321 -5.326 0.873 -0.377 C07 7CD 35 7HY C08 C13 C 0 1 Y N N -11.705 -33.703 30.455 -6.517 0.050 -0.797 C08 7CD 36 7HY C09 C14 C 0 1 Y N N -11.660 -33.798 29.070 -6.990 0.133 -2.070 C09 7CD 37 7HY C16 C7 C 0 1 Y N N -14.047 -30.557 32.249 -8.436 -2.489 1.912 C16 7CD 38 7HY C17 C8 C 0 1 Y N N -13.961 -30.704 30.865 -8.902 -2.414 0.635 C17 7CD 39 7HY H30 H30 H 0 1 N N N -5.435 -28.457 38.181 4.600 -1.755 -1.136 H21 HCI 40 7HY H31 H31 H 0 1 N N N -6.044 -27.717 36.662 5.693 -0.642 -0.278 H22 HCI 41 7HY H33 H33 H 0 1 N N N -3.752 -29.711 36.925 5.623 -2.112 1.718 H31 HCI 42 7HY H32 H32 H 0 1 N N N -4.387 -29.054 35.379 4.531 -3.225 0.860 H32 HCI 43 7HY H34 H34 H 0 1 N N N -3.829 -26.734 34.712 5.341 -4.587 -0.983 "H2'" HCI 44 7HY H35 H35 H 0 1 N N N -2.191 -24.895 34.935 7.282 -5.704 -2.005 "H3'" HCI 45 7HY H36 H36 H 0 1 N N N -0.652 -24.811 36.880 9.562 -4.935 -1.481 "H4'" HCI 46 7HY H37 H37 H 0 1 N N N -0.783 -26.597 38.607 9.900 -3.048 0.064 "H5'" HCI 47 7HY H38 H38 H 0 1 N N N -2.434 -28.413 38.374 7.958 -1.926 1.081 "H6'" HCI 48 7HY H16 H16 H 0 1 N N N -8.843 -31.289 37.341 1.951 0.978 1.481 H18 7CC 49 7HY H17 H17 H 0 1 N N N -10.156 -29.250 35.462 1.770 2.380 -1.222 H19 7CC 50 7HY H18 H18 H 0 1 N N N -10.846 -30.881 35.764 0.775 2.793 0.195 H20 7CC 51 7HY H24 H24 H 0 1 N N N -11.036 -27.703 35.311 2.533 5.833 -1.586 H21 7CC 52 7HY H25 H25 H 0 1 N N N -12.320 -26.624 35.952 1.672 4.277 -1.634 H22 7CC 53 7HY H26 H26 H 0 1 N N N -13.069 -27.771 33.869 0.149 6.116 -0.967 H23 7CC 54 7HY H27 H27 H 0 1 N N N -12.773 -29.369 34.633 0.354 4.945 0.357 H24 7CC 55 7HY H28 H28 H 0 1 N N N -14.058 -28.290 35.275 1.215 6.502 0.405 H25 7CC 56 7HY H19 H19 H 0 1 N N N -13.493 -27.123 37.786 3.752 6.396 0.521 H26 7CC 57 7HY H20 H20 H 0 1 N N N -13.269 -28.661 38.686 4.317 5.035 1.519 H27 7CC 58 7HY H21 H21 H 0 1 N N N -12.614 -26.708 40.070 5.614 4.162 -0.406 H28 7CC 59 7HY H22 H22 H 0 1 N N N -11.195 -27.754 39.723 5.049 5.523 -1.404 H29 7CC 60 7HY H23 H23 H 0 1 N N N -11.418 -26.215 38.823 6.107 5.825 -0.005 H30 7CC 61 7HY H29 H29 H 0 1 N N N -8.232 -28.599 36.535 3.499 0.726 -0.970 H31 7CC 62 7HY H7 H7 H 0 1 N N N -8.804 -33.274 35.983 -0.666 1.282 0.917 H ALA 63 7HY H8 H8 H 0 1 N N N -7.640 -32.927 33.251 -1.534 -0.696 -1.048 HA ALA 64 7HY H13 H13 H 0 1 N N N -6.447 -34.419 34.817 -2.050 -1.077 1.936 HB1 ALA 65 7HY H14 H14 H 0 1 N N N -7.957 -35.355 35.076 -2.746 -2.063 0.627 HB2 ALA 66 7HY H15 H15 H 0 1 N N N -7.171 -35.348 33.461 -0.992 -2.093 0.927 HB3 ALA 67 7HY H2 H2 H 0 1 N N N -13.665 -31.166 28.199 -9.572 -2.039 -1.944 H1 7CD 68 7HY H1 H1 H 0 1 N N N -12.330 -32.964 27.167 -8.437 -0.546 -3.498 H2 7CD 69 7HY H3 H3 H 0 1 N N N -12.077 -33.166 33.103 -5.846 -0.326 1.782 H3 7CD 70 7HY H4 H4 H 0 1 N N N -13.411 -31.381 34.137 -6.985 -1.815 3.337 H4 7CD 71 7HY H10 H10 H 0 1 N N N -11.615 -35.036 32.131 -5.491 1.263 0.627 H8 7CD 72 7HY H11 H11 H 0 1 N N N -10.708 -35.586 30.682 -5.193 1.701 -1.072 H9 7CD 73 7HY H12 H12 H 0 1 N N N -11.076 -34.582 28.610 -6.504 0.790 -2.777 H10 7CD 74 7HY H5 H5 H 0 1 N N N -14.632 -29.760 32.684 -8.925 -3.142 2.619 H11 7CD 75 7HY H6 H6 H 0 1 N N N -14.496 -30.010 30.233 -9.755 -3.004 0.333 H12 7CD 76 7HY H9 H9 H 0 1 N N N -8.848 -34.175 31.375 -4.189 -0.902 -0.635 H5 7CD 77 # 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 7HY C10 C11 DOUB Y N 1 7HY C10 C09 SING Y N 2 7HY C11 C12 SING Y N 3 7HY C09 C08 DOUB Y N 4 7HY C12 C17 DOUB Y N 5 7HY C12 C13 SING Y N 6 7HY C08 C13 SING Y N 7 7HY C08 C07 SING N N 8 7HY C17 C16 SING Y N 9 7HY C13 C14 DOUB Y N 10 7HY C07 N06 SING N N 11 7HY N06 C05 SING N N 12 7HY C16 C15 DOUB Y N 13 7HY C14 C15 SING Y N 14 7HY C05 C04 SING N N 15 7HY C05 O18 DOUB N N 16 7HY C04 C19 SING N N 17 7HY C04 N03 SING N N 18 7HY O01 C02 DOUB N N 19 7HY C27 C26 SING N N 20 7HY N03 C02 SING N N 21 7HY C02 C20 SING N N 22 7HY C34 C35 DOUB Y N 23 7HY C34 C33 SING Y N 24 7HY C35 C36 SING Y N 25 7HY C26 N23 SING N N 26 7HY C21 C20 SING N N 27 7HY C21 C22 SING N N 28 7HY C32 C33 SING N N 29 7HY C32 C31 SING N N 30 7HY C20 N29 SING N N 31 7HY C33 C38 DOUB Y N 32 7HY N29 C30 SING N N 33 7HY C36 C37 DOUB Y N 34 7HY C30 O39 DOUB N N 35 7HY C30 C31 SING N N 36 7HY N23 C22 SING N N 37 7HY N23 C24 SING N N 38 7HY C22 O28 DOUB N N 39 7HY C38 C37 SING Y N 40 7HY C24 C25 SING N N 41 7HY C10 H1 SING N N 42 7HY C11 H2 SING N N 43 7HY C14 H3 SING N N 44 7HY C15 H4 SING N N 45 7HY C16 H5 SING N N 46 7HY C17 H6 SING N N 47 7HY N03 H7 SING N N 48 7HY C04 H8 SING N N 49 7HY N06 H9 SING N N 50 7HY C07 H10 SING N N 51 7HY C07 H11 SING N N 52 7HY C09 H12 SING N N 53 7HY C19 H13 SING N N 54 7HY C19 H14 SING N N 55 7HY C19 H15 SING N N 56 7HY C20 H16 SING N N 57 7HY C21 H17 SING N N 58 7HY C21 H18 SING N N 59 7HY C24 H19 SING N N 60 7HY C24 H20 SING N N 61 7HY C25 H21 SING N N 62 7HY C25 H22 SING N N 63 7HY C25 H23 SING N N 64 7HY C26 H24 SING N N 65 7HY C26 H25 SING N N 66 7HY C27 H26 SING N N 67 7HY C27 H27 SING N N 68 7HY C27 H28 SING N N 69 7HY N29 H29 SING N N 70 7HY C31 H30 SING N N 71 7HY C31 H31 SING N N 72 7HY C32 H32 SING N N 73 7HY C32 H33 SING N N 74 7HY C34 H34 SING N N 75 7HY C35 H35 SING N N 76 7HY C36 H36 SING N N 77 7HY C37 H37 SING N N 78 7HY C38 H38 SING N N 79 # 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 7HY SMILES ACDLabs 12.01 "C(=O)(CCc1ccccc1)NC(C(=O)NC(C)C(=O)NCc2c3c(ccc2)cccc3)CC(=O)N(CC)CC" 7HY InChI InChI 1.03 "InChI=1S/C31H38N4O4/c1-4-35(5-2)29(37)20-27(34-28(36)19-18-23-12-7-6-8-13-23)31(39)33-22(3)30(38)32-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,22,27H,4-5,18-21H2,1-3H3,(H,32,38)(H,33,39)(H,34,36)/t22-,27-/m0/s1" 7HY InChIKey InChI 1.03 PVYXXOWWWHYLGR-CUNXSJBXSA-N 7HY SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23" 7HY SMILES CACTVS 3.385 "CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2cccc3ccccc23" 7HY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3" 7HY SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC)C(=O)CC(C(=O)NC(C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3" # 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 7HY "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide" 7HY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}',~{N}'-diethyl-~{N}-[(2~{S})-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-(3-phenylpropanoylamino)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 7HY "Create component" 2016-10-31 RCSB 7HY "Modify subcomponent list" 2016-11-01 RCSB 7HY "Initial release" 2017-01-11 RCSB #