data_7HJ # _chem_comp.id 7HJ _chem_comp.name "N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H39 F N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-28 _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 622.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HJ _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 5TRG _chem_comp.pdbx_subcomponent_list "TCA 7CC PFF 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 7HJ C37 C29 C 0 1 N N N -8.423 -26.915 31.842 -3.633 0.061 0.433 C1 TCA 1 7HJ O46 O4 O 0 1 N N N -8.137 -27.976 32.381 -3.284 0.412 1.545 O TCA 2 7HJ C38 C30 C 0 1 N N N -7.473 -25.738 31.892 -4.804 0.676 -0.195 C2 TCA 3 7HJ C39 C31 C 0 1 N N N -6.219 -25.865 31.046 -5.495 1.632 0.458 C3 TCA 4 7HJ C40 C32 C 0 1 Y N N -5.242 -24.756 31.199 -6.672 2.250 -0.174 C31 TCA 5 7HJ C41 C33 C 0 1 Y N N -5.375 -23.609 30.438 -7.080 1.845 -1.449 C32 TCA 6 7HJ C42 C34 C 0 1 Y N N -4.495 -22.556 30.583 -8.184 2.429 -2.033 C33 TCA 7 7HJ C43 C35 C 0 1 Y N N -3.454 -22.602 31.505 -8.887 3.414 -1.362 C34 TCA 8 7HJ C44 C36 C 0 1 Y N N -3.312 -23.728 32.292 -8.490 3.820 -0.100 C35 TCA 9 7HJ C45 C37 C 0 1 Y N N -4.199 -24.785 32.139 -7.392 3.242 0.500 C36 TCA 10 7HJ O01 O1 O 0 1 N N N -10.052 -28.081 28.726 -0.696 0.317 -0.848 O01 7CC 11 7HJ C02 C1 C 0 1 N N N -10.348 -28.688 29.726 -0.529 -0.624 -0.101 C02 7CC 12 7HJ C27 C22 C 0 1 N N S -10.672 -27.851 31.012 -1.711 -1.435 0.364 C22 7CC 13 7HJ C28 C23 C 0 1 N N N -12.081 -27.258 30.700 -1.537 -2.889 -0.079 C23 7CC 14 7HJ C29 C24 C 0 1 N N N -12.963 -26.781 31.835 -2.657 -3.724 0.487 C24 7CC 15 7HJ N30 N3 N 0 1 N N N -13.816 -25.631 31.598 -2.771 -5.022 0.142 N25 7CC 16 7HJ C31 C25 C 0 1 N N N -14.671 -25.137 32.663 -1.806 -5.622 -0.783 C26 7CC 17 7HJ C32 C26 C 0 1 N N N -13.971 -24.478 33.850 -0.632 -6.200 0.010 C27 7CC 18 7HJ C33 C27 C 0 1 N N N -13.865 -24.881 30.331 -3.860 -5.833 0.692 C28 7CC 19 7HJ C34 C28 C 0 1 N N N -14.882 -25.447 29.369 -5.077 -5.746 -0.231 C29 7CC 20 7HJ O35 O3 O 0 1 N N N -12.962 -27.343 32.910 -3.456 -3.228 1.252 O30 7CC 21 7HJ N36 N4 N 0 1 N N N -9.661 -26.788 31.168 -2.938 -0.890 -0.222 N31 7CC 22 7HJ N03 N1 N 0 1 N N N -10.388 -30.058 29.701 0.713 -0.944 0.313 N PFF 23 7HJ C04 C2 C 0 1 N N S -10.123 -30.827 28.550 1.862 -0.155 -0.139 CA PFF 24 7HJ C05 C3 C 0 1 N N N -11.362 -31.448 28.088 3.106 -1.002 -0.080 C PFF 25 7HJ O18 O2 O 0 1 N N N -12.150 -31.833 28.916 3.041 -2.152 0.301 O PFF 26 7HJ C19 C15 C 0 1 N N N -9.075 -31.901 28.895 2.032 1.065 0.769 CB PFF 27 7HJ C20 C16 C 0 1 Y N N -7.722 -31.268 29.084 0.839 1.974 0.617 CG PFF 28 7HJ C21 C17 C 0 1 Y N N -7.285 -30.789 30.333 -0.264 1.809 1.434 CD1 PFF 29 7HJ C26 C21 C 0 1 Y N N -6.892 -31.042 27.989 0.852 2.976 -0.335 CD2 PFF 30 7HJ C22 C18 C 0 1 Y N N -6.055 -30.166 30.474 -1.358 2.641 1.296 CE1 PFF 31 7HJ C25 C20 C 0 1 Y N N -5.664 -30.427 28.092 -0.241 3.810 -0.475 CE2 PFF 32 7HJ C23 C19 C 0 1 Y N N -5.255 -29.999 29.335 -1.349 3.642 0.338 CZ PFF 33 7HJ F24 F1 F 0 1 N N N -4.063 -29.409 29.431 -2.418 4.457 0.203 F PFF 34 7HJ C11 C8 C 0 1 Y N N -15.062 -29.250 23.595 8.874 0.994 -1.759 C11 7CD 35 7HJ C10 C7 C 0 1 Y N N -14.355 -30.246 23.019 8.251 0.101 -2.576 C10 7CD 36 7HJ C12 C9 C 0 1 Y N N -15.078 -29.106 25.001 8.417 1.168 -0.442 C12 7CD 37 7HJ C14 C11 C 0 1 Y N N -14.457 -29.816 27.191 6.849 0.588 1.331 C14 7CD 38 7HJ C13 C10 C 0 1 Y N N -14.381 -29.999 25.783 7.306 0.414 0.014 C13 7CD 39 7HJ C15 C12 C 0 1 Y N N -15.180 -28.825 27.777 7.475 1.477 2.149 C15 7CD 40 7HJ N06 N2 N 0 1 N N N -11.628 -31.498 26.728 4.293 -0.482 -0.452 N06 7CD 41 7HJ C07 C4 C 0 1 N N N -12.853 -32.043 26.077 5.503 -1.306 -0.396 C07 7CD 42 7HJ C08 C5 C 0 1 Y N N -13.641 -31.052 25.206 6.685 -0.495 -0.860 C08 7CD 43 7HJ C09 C6 C 0 1 Y N N -13.639 -31.139 23.828 7.163 -0.646 -2.126 C09 7CD 44 7HJ C16 C13 C 0 1 Y N N -15.891 -27.927 26.969 8.567 2.218 1.702 C16 7CD 45 7HJ C17 C14 C 0 1 Y N N -15.832 -28.078 25.604 9.038 2.076 0.432 C17 7CD 46 7HJ H33 H33 H 0 1 N N N -7.675 -24.863 32.492 -5.113 0.364 -1.182 H2 TCA 47 7HJ H34 H34 H 0 1 N N N -6.049 -26.700 30.382 -5.186 1.944 1.444 H3 TCA 48 7HJ H35 H35 H 0 1 N N N -6.179 -23.536 29.720 -6.531 1.077 -1.974 H32 TCA 49 7HJ H36 H36 H 0 1 N N N -4.617 -21.677 29.967 -8.500 2.117 -3.018 H33 TCA 50 7HJ H37 H37 H 0 1 N N N -2.770 -21.772 31.603 -9.751 3.867 -1.826 H34 TCA 51 7HJ H38 H38 H 0 1 N N N -2.517 -23.786 33.021 -9.044 4.590 0.417 H35 TCA 52 7HJ H39 H39 H 0 1 N N N -4.083 -25.658 32.764 -7.086 3.557 1.487 H36 TCA 53 7HJ H19 H19 H 0 1 N N N -10.716 -28.505 31.895 -1.777 -1.392 1.451 H18 7CC 54 7HJ H21 H21 H 0 1 N N N -12.644 -28.037 30.165 -1.558 -2.943 -1.167 H19 7CC 55 7HJ H20 H20 H 0 1 N N N -11.924 -26.396 30.034 -0.582 -3.268 0.285 H20 7CC 56 7HJ H23 H23 H 0 1 N N N -15.251 -25.989 33.048 -2.290 -6.418 -1.348 H21 7CC 57 7HJ H22 H22 H 0 1 N N N -15.355 -24.395 32.225 -1.440 -4.859 -1.470 H22 7CC 58 7HJ H26 H26 H 0 1 N N N -13.395 -23.609 33.500 0.086 -6.646 -0.678 H23 7CC 59 7HJ H24 H24 H 0 1 N N N -14.722 -24.149 34.583 -0.147 -5.403 0.575 H24 7CC 60 7HJ H25 H25 H 0 1 N N N -13.291 -25.202 34.322 -0.998 -6.962 0.697 H25 7CC 61 7HJ H28 H28 H 0 1 N N N -14.128 -23.835 30.549 -3.536 -6.871 0.769 H26 7CC 62 7HJ H27 H27 H 0 1 N N N -12.872 -24.919 29.859 -4.127 -5.461 1.681 H27 7CC 63 7HJ H31 H31 H 0 1 N N N -15.881 -25.408 29.827 -5.401 -4.708 -0.309 H28 7CC 64 7HJ H29 H29 H 0 1 N N N -14.880 -24.855 28.442 -4.810 -6.118 -1.220 H29 7CC 65 7HJ H30 H30 H 0 1 N N N -14.626 -26.491 29.137 -5.887 -6.350 0.178 H30 7CC 66 7HJ H32 H32 H 0 1 N N N -9.869 -25.898 30.761 -3.251 -1.214 -1.081 H31 7CC 67 7HJ H1 H1 H 0 1 N N N -10.618 -30.539 30.547 0.846 -1.696 0.910 H PFF 68 7HJ H2 H2 H 0 1 N N N -9.715 -30.188 27.753 1.695 0.175 -1.164 HA PFF 69 7HJ H13 H13 H 0 1 N N N -9.370 -32.411 29.824 2.110 0.738 1.806 HB2 PFF 70 7HJ H14 H14 H 0 1 N N N -9.022 -32.633 28.076 2.937 1.603 0.488 HB3 PFF 71 7HJ H15 H15 H 0 1 N N N -7.920 -30.909 31.198 -0.271 1.028 2.180 HD1 PFF 72 7HJ H18 H18 H 0 1 N N N -7.227 -31.364 27.014 1.716 3.107 -0.969 HD2 PFF 73 7HJ H16 H16 H 0 1 N N N -5.720 -29.817 31.440 -2.220 2.511 1.933 HE1 PFF 74 7HJ H17 H17 H 0 1 N N N -5.040 -30.285 27.222 -0.231 4.593 -1.219 HE2 PFF 75 7HJ H8 H8 H 0 1 N N N -15.618 -28.560 22.978 9.719 1.562 -2.120 H1 7CD 76 7HJ H7 H7 H 0 1 N N N -14.341 -30.354 21.944 8.605 -0.032 -3.587 H2 7CD 77 7HJ H9 H9 H 0 1 N N N -13.913 -30.499 27.827 6.004 0.021 1.691 H3 7CD 78 7HJ H10 H10 H 0 1 N N N -15.206 -28.731 28.853 7.121 1.610 3.161 H4 7CD 79 7HJ H3 H3 H 0 1 N N N -10.924 -31.130 26.120 4.346 0.437 -0.757 H7 7CD 80 7HJ H4 H4 H 0 1 N N N -13.525 -32.405 26.870 5.670 -1.637 0.630 H8 7CD 81 7HJ H5 H5 H 0 1 N N N -12.550 -32.887 25.440 5.382 -2.175 -1.042 H9 7CD 82 7HJ H6 H6 H 0 1 N N N -13.065 -31.923 23.357 6.687 -1.347 -2.794 H10 7CD 83 7HJ H11 H11 H 0 1 N N N -16.474 -27.132 27.410 9.046 2.917 2.372 H11 7CD 84 7HJ H12 H12 H 0 1 N N N -16.378 -27.390 24.976 9.885 2.658 0.099 H12 7CD 85 # 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 7HJ C10 C11 DOUB Y N 1 7HJ C10 C09 SING Y N 2 7HJ C11 C12 SING Y N 3 7HJ C09 C08 DOUB Y N 4 7HJ C12 C17 DOUB Y N 5 7HJ C12 C13 SING Y N 6 7HJ C08 C13 SING Y N 7 7HJ C08 C07 SING N N 8 7HJ C17 C16 SING Y N 9 7HJ C13 C14 DOUB Y N 10 7HJ C07 N06 SING N N 11 7HJ N06 C05 SING N N 12 7HJ C16 C15 DOUB Y N 13 7HJ C14 C15 SING Y N 14 7HJ C26 C25 DOUB Y N 15 7HJ C26 C20 SING Y N 16 7HJ C05 C04 SING N N 17 7HJ C05 O18 DOUB N N 18 7HJ C25 C23 SING Y N 19 7HJ C04 C19 SING N N 20 7HJ C04 N03 SING N N 21 7HJ O01 C02 DOUB N N 22 7HJ C19 C20 SING N N 23 7HJ C20 C21 DOUB Y N 24 7HJ C23 F24 SING N N 25 7HJ C23 C22 DOUB Y N 26 7HJ C34 C33 SING N N 27 7HJ N03 C02 SING N N 28 7HJ C02 C27 SING N N 29 7HJ C33 N30 SING N N 30 7HJ C21 C22 SING Y N 31 7HJ C41 C42 DOUB Y N 32 7HJ C41 C40 SING Y N 33 7HJ C42 C43 SING Y N 34 7HJ C28 C27 SING N N 35 7HJ C28 C29 SING N N 36 7HJ C27 N36 SING N N 37 7HJ C39 C40 SING N N 38 7HJ C39 C38 DOUB N E 39 7HJ N36 C37 SING N N 40 7HJ C40 C45 DOUB Y N 41 7HJ C43 C44 DOUB Y N 42 7HJ N30 C29 SING N N 43 7HJ N30 C31 SING N N 44 7HJ C29 O35 DOUB N N 45 7HJ C37 C38 SING N N 46 7HJ C37 O46 DOUB N N 47 7HJ C45 C44 SING Y N 48 7HJ C31 C32 SING N N 49 7HJ N03 H1 SING N N 50 7HJ C04 H2 SING N N 51 7HJ N06 H3 SING N N 52 7HJ C07 H4 SING N N 53 7HJ C07 H5 SING N N 54 7HJ C09 H6 SING N N 55 7HJ C10 H7 SING N N 56 7HJ C11 H8 SING N N 57 7HJ C14 H9 SING N N 58 7HJ C15 H10 SING N N 59 7HJ C16 H11 SING N N 60 7HJ C17 H12 SING N N 61 7HJ C19 H13 SING N N 62 7HJ C19 H14 SING N N 63 7HJ C21 H15 SING N N 64 7HJ C22 H16 SING N N 65 7HJ C25 H17 SING N N 66 7HJ C26 H18 SING N N 67 7HJ C27 H19 SING N N 68 7HJ C28 H20 SING N N 69 7HJ C28 H21 SING N N 70 7HJ C31 H22 SING N N 71 7HJ C31 H23 SING N N 72 7HJ C32 H24 SING N N 73 7HJ C32 H25 SING N N 74 7HJ C32 H26 SING N N 75 7HJ C33 H27 SING N N 76 7HJ C33 H28 SING N N 77 7HJ C34 H29 SING N N 78 7HJ C34 H30 SING N N 79 7HJ C34 H31 SING N N 80 7HJ N36 H32 SING N N 81 7HJ C38 H33 SING N N 82 7HJ C39 H34 SING N N 83 7HJ C41 H35 SING N N 84 7HJ C42 H36 SING N N 85 7HJ C43 H37 SING N N 86 7HJ C44 H38 SING N N 87 7HJ C45 H39 SING N N 88 # 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 7HJ SMILES ACDLabs 12.01 "C([C@H]=Cc1ccccc1)(=O)NC(C(=O)NC(Cc2ccc(cc2)F)C(=O)NCc3c4c(ccc3)cccc4)CC(=O)N(CC)CC" 7HJ InChI InChI 1.03 "InChI=1S/C37H39FN4O4/c1-3-42(4-2)35(44)24-33(40-34(43)22-19-26-11-6-5-7-12-26)37(46)41-32(23-27-17-20-30(38)21-18-27)36(45)39-25-29-15-10-14-28-13-8-9-16-31(28)29/h5-22,32-33H,3-4,23-25H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/b22-19+/t32-,33-/m0/s1" 7HJ InChIKey InChI 1.03 GDEDTAMXMSKSNF-DBGGJHLHSA-N 7HJ SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C(=O)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCc3cccc4ccccc34" 7HJ SMILES CACTVS 3.385 "CCN(CC)C(=O)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](Cc2ccc(F)cc2)C(=O)NCc3cccc4ccccc34" 7HJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)NC(=O)/C=C/c4ccccc4" 7HJ SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC)C(=O)CC(C(=O)NC(Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)NC(=O)C=Cc4ccccc4" # 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 7HJ "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide" 7HJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}',~{N}'-diethyl-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]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 7HJ "Create component" 2016-10-28 RCSB 7HJ "Modify subcomponent list" 2016-10-31 RCSB 7HJ "Initial release" 2017-01-11 RCSB #