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 
# 
