data_G0J # _chem_comp.id G0J _chem_comp.name "Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-02 _chem_comp.pdbx_modified_date 2019-03-29 _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 488.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0J _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 6DA8 _chem_comp.pdbx_subcomponent_list ? _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 G0J C20 C1 C 0 1 N N N -17.015 -30.977 -6.014 -2.611 -0.518 -0.324 C20 G0J 1 G0J C14 C2 C 0 1 Y N N -13.217 -31.461 -4.907 -2.010 2.210 0.475 C14 G0J 2 G0J C16 C3 C 0 1 Y N N -11.015 -31.962 -3.941 -0.670 2.981 2.303 C16 G0J 3 G0J C18 C4 C 0 1 Y N N -11.118 -31.090 -6.188 -2.988 2.487 2.643 C18 G0J 4 G0J C15 C5 C 0 1 Y N N -12.434 -31.920 -3.846 -0.790 2.630 0.972 C15 G0J 5 G0J C23 C6 C 0 1 N N N -18.742 -29.115 -6.356 -4.804 -1.401 0.267 C23 G0J 6 G0J C13 C7 C 0 1 N N N -14.739 -31.418 -4.830 -2.141 1.828 -0.977 C13 G0J 7 G0J C12 C8 C 0 1 N N R -15.453 -31.173 -6.202 -1.723 0.368 -1.159 C12 G0J 8 G0J C10 C9 C 0 1 N N N -14.666 -31.694 -8.593 0.600 0.554 -1.818 C10 G0J 9 G0J C17 C10 C 0 1 Y N N -10.341 -31.547 -5.113 -1.769 2.912 3.138 C17 G0J 10 G0J C25 C11 C 0 1 Y N N -17.992 -28.954 -8.759 -6.761 -2.040 -1.172 C25 G0J 11 G0J C27 C12 C 0 1 Y N N -19.480 -28.155 -10.481 -8.825 -0.868 -0.920 C27 G0J 12 G0J C01 C13 C 0 1 N N N -10.044 -36.270 -9.386 4.176 -1.339 2.952 C01 G0J 13 G0J C02 C14 C 0 1 N N N -11.527 -36.274 -9.871 4.534 -2.248 1.775 C02 G0J 14 G0J C03 C15 C 0 1 N N N -11.479 -36.384 -11.396 5.865 -1.798 1.168 C03 G0J 15 G0J C04 C16 C 0 1 N N N -12.202 -37.531 -9.243 4.660 -3.692 2.265 C04 G0J 16 G0J C06 C17 C 0 1 N N N -13.414 -34.808 -8.764 3.252 -0.958 0.229 C06 G0J 17 G0J C09 C18 C 0 1 N N S -14.676 -32.757 -9.855 2.037 0.502 -1.297 C09 G0J 18 G0J C19 C19 C 0 1 Y N N -12.534 -31.047 -6.081 -3.108 2.136 1.312 C19 G0J 19 G0J C24 C20 C 0 1 Y N N -19.011 -28.771 -7.799 -6.236 -1.235 -0.174 C24 G0J 20 G0J C26 C21 C 0 1 Y N N -18.221 -28.647 -10.118 -8.082 -1.848 -1.548 C26 G0J 21 G0J C29 C22 C 0 1 Y N N -20.208 -28.271 -8.258 -7.042 -0.278 0.414 C29 G0J 22 G0J C30 C23 C 0 1 N N N -15.970 -32.500 -10.782 3.008 0.747 -2.454 C30 G0J 23 G0J C31 C24 C 0 1 Y N N -17.418 -32.681 -10.241 4.416 0.818 -1.923 C31 G0J 24 G0J C32 C25 C 0 1 Y N N -18.447 -32.924 -11.143 4.943 2.032 -1.522 C32 G0J 25 G0J C33 C26 C 0 1 Y N N -19.770 -33.079 -10.709 6.235 2.097 -1.034 C33 G0J 26 G0J C34 C27 C 0 1 Y N N -20.115 -33.007 -9.349 6.999 0.949 -0.946 C34 G0J 27 G0J C35 C28 C 0 1 Y N N -19.098 -32.763 -8.435 6.472 -0.265 -1.346 C35 G0J 28 G0J C36 C29 C 0 1 Y N N -17.778 -32.601 -8.885 5.179 -0.331 -1.830 C36 G0J 29 G0J N08 N1 N 0 1 N N N -14.595 -34.226 -9.442 2.298 -0.815 -0.712 N08 G0J 30 G0J N11 N2 N 0 1 N N N -15.179 -32.241 -7.252 -0.327 0.201 -0.734 N11 G0J 31 G0J N22 N3 N 0 1 N N N -17.413 -29.613 -6.338 -3.941 -0.535 -0.541 N22 G0J 32 G0J N28 N4 N 0 1 Y N N -20.418 -27.979 -9.535 -8.296 -0.127 0.034 N28 G0J 33 G0J O05 O1 O 0 1 N N N -12.152 -34.913 -9.519 3.491 -2.169 0.767 O05 G0J 34 G0J O07 O2 O 0 1 N N N -13.469 -35.189 -7.613 3.897 0.006 0.591 O07 G0J 35 G0J O21 O3 O 0 1 N N N -17.766 -31.798 -5.689 -2.129 -1.218 0.541 O21 G0J 36 G0J H1 H1 H 0 1 N N N -10.440 -32.319 -3.099 0.283 3.309 2.691 H1 G0J 37 G0J H2 H2 H 0 1 N N N -10.638 -30.770 -7.101 -3.845 2.429 3.297 H2 G0J 38 G0J H3 H3 H 0 1 N N N -12.914 -32.249 -2.936 0.069 2.684 0.319 H3 G0J 39 G0J H4 H4 H 0 1 N N N -18.828 -28.220 -5.723 -4.713 -1.126 1.317 H4 G0J 40 G0J H5 H5 H 0 1 N N N -19.447 -29.882 -6.004 -4.502 -2.440 0.136 H5 G0J 41 G0J H6 H6 H 0 1 N N N -15.025 -30.607 -4.144 -3.177 1.951 -1.293 H6 G0J 42 G0J H7 H7 H 0 1 N N N -15.090 -32.380 -4.427 -1.499 2.468 -1.581 H7 G0J 43 G0J H8 H8 H 0 1 N N N -15.064 -30.222 -6.596 -1.818 0.091 -2.209 H8 G0J 44 G0J H9 H9 H 0 1 N N N -13.630 -31.356 -8.445 0.378 1.561 -2.172 H9 G0J 45 G0J H10 H10 H 0 1 N N N -15.296 -30.836 -8.870 0.485 -0.154 -2.638 H10 G0J 46 G0J H11 H11 H 0 1 N N N -9.264 -31.581 -5.178 -1.675 3.187 4.179 H11 G0J 47 G0J H12 H12 H 0 1 N N N -17.028 -29.332 -8.451 -6.155 -2.795 -1.649 H12 G0J 48 G0J H13 H13 H 0 1 N N N -19.696 -27.919 -11.513 -9.855 -0.712 -1.207 H13 G0J 49 G0J H14 H14 H 0 1 N N N -10.017 -36.192 -8.289 3.228 -1.660 3.384 H14 G0J 50 G0J H15 H15 H 0 1 N N N -9.553 -37.203 -9.700 4.959 -1.398 3.708 H15 G0J 51 G0J H16 H16 H 0 1 N N N -9.516 -35.412 -9.828 4.086 -0.310 2.602 H16 G0J 52 G0J H17 H17 H 0 1 N N N -11.036 -37.350 -11.681 5.775 -0.769 0.818 H17 G0J 53 G0J H18 H18 H 0 1 N N N -12.500 -36.316 -11.801 6.647 -1.857 1.924 H18 G0J 54 G0J H19 H19 H 0 1 N N N -10.867 -35.565 -11.803 6.120 -2.446 0.330 H19 G0J 55 G0J H20 H20 H 0 1 N N N -12.224 -37.427 -8.148 4.915 -4.340 1.427 H20 G0J 56 G0J H21 H21 H 0 1 N N N -13.230 -37.623 -9.623 5.443 -3.751 3.022 H21 G0J 57 G0J H22 H22 H 0 1 N N N -11.628 -38.429 -9.515 3.712 -4.013 2.697 H22 G0J 58 G0J H23 H23 H 0 1 N N N -13.791 -32.527 -10.467 2.177 1.271 -0.538 H23 G0J 59 G0J H24 H24 H 0 1 N N N -13.110 -30.687 -6.921 -4.060 1.804 0.925 H24 G0J 60 G0J H25 H25 H 0 1 N N N -17.446 -28.788 -10.857 -8.524 -2.457 -2.323 H25 G0J 61 G0J H26 H26 H 0 1 N N N -21.008 -28.110 -7.551 -6.641 0.354 1.193 H26 G0J 62 G0J H27 H27 H 0 1 N N N -15.874 -33.181 -11.641 2.931 -0.070 -3.172 H27 G0J 63 G0J H28 H28 H 0 1 N N N -15.899 -31.459 -11.130 2.757 1.687 -2.946 H28 G0J 64 G0J H29 H29 H 0 1 N N N -18.223 -32.995 -12.197 4.346 2.929 -1.590 H29 G0J 65 G0J H30 H30 H 0 1 N N N -20.545 -33.259 -11.439 6.647 3.045 -0.721 H30 G0J 66 G0J H31 H31 H 0 1 N N N -21.137 -33.137 -9.025 8.009 1.000 -0.566 H31 G0J 67 G0J H32 H32 H 0 1 N N N -19.322 -32.698 -7.381 7.070 -1.162 -1.278 H32 G0J 68 G0J H33 H33 H 0 1 N N N -17.005 -32.406 -8.157 4.766 -1.280 -2.139 H33 G0J 69 G0J H34 H34 H 0 1 N N N -15.374 -34.821 -9.638 1.783 -1.585 -1.001 H34 G0J 70 G0J H35 H35 H 0 1 N N N -16.030 -32.739 -7.422 -0.158 -0.737 -0.405 H35 G0J 71 G0J H37 H37 H 0 1 N N N -16.683 -28.969 -6.569 -4.327 0.025 -1.233 H37 G0J 72 # # 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 G0J C03 C02 SING N N 1 G0J C32 C33 DOUB Y N 2 G0J C32 C31 SING Y N 3 G0J C30 C31 SING N N 4 G0J C30 C09 SING N N 5 G0J C33 C34 SING Y N 6 G0J C27 C26 DOUB Y N 7 G0J C27 N28 SING Y N 8 G0J C31 C36 DOUB Y N 9 G0J C26 C25 SING Y N 10 G0J C02 O05 SING N N 11 G0J C02 C01 SING N N 12 G0J C02 C04 SING N N 13 G0J C09 N08 SING N N 14 G0J C09 C10 SING N N 15 G0J N28 C29 DOUB Y N 16 G0J O05 C06 SING N N 17 G0J N08 C06 SING N N 18 G0J C34 C35 DOUB Y N 19 G0J C36 C35 SING Y N 20 G0J C06 O07 DOUB N N 21 G0J C25 C24 DOUB Y N 22 G0J C10 N11 SING N N 23 G0J C29 C24 SING Y N 24 G0J C24 C23 SING N N 25 G0J N11 C12 SING N N 26 G0J C23 N22 SING N N 27 G0J N22 C20 SING N N 28 G0J C12 C20 SING N N 29 G0J C12 C13 SING N N 30 G0J C18 C19 DOUB Y N 31 G0J C18 C17 SING Y N 32 G0J C19 C14 SING Y N 33 G0J C20 O21 DOUB N N 34 G0J C17 C16 DOUB Y N 35 G0J C14 C13 SING N N 36 G0J C14 C15 DOUB Y N 37 G0J C16 C15 SING Y N 38 G0J C16 H1 SING N N 39 G0J C18 H2 SING N N 40 G0J C15 H3 SING N N 41 G0J C23 H4 SING N N 42 G0J C23 H5 SING N N 43 G0J C13 H6 SING N N 44 G0J C13 H7 SING N N 45 G0J C12 H8 SING N N 46 G0J C10 H9 SING N N 47 G0J C10 H10 SING N N 48 G0J C17 H11 SING N N 49 G0J C25 H12 SING N N 50 G0J C27 H13 SING N N 51 G0J C01 H14 SING N N 52 G0J C01 H15 SING N N 53 G0J C01 H16 SING N N 54 G0J C03 H17 SING N N 55 G0J C03 H18 SING N N 56 G0J C03 H19 SING N N 57 G0J C04 H20 SING N N 58 G0J C04 H21 SING N N 59 G0J C04 H22 SING N N 60 G0J C09 H23 SING N N 61 G0J C19 H24 SING N N 62 G0J C26 H25 SING N N 63 G0J C29 H26 SING N N 64 G0J C30 H27 SING N N 65 G0J C30 H28 SING N N 66 G0J C32 H29 SING N N 67 G0J C33 H30 SING N N 68 G0J C34 H31 SING N N 69 G0J C35 H32 SING N N 70 G0J C36 H33 SING N N 71 G0J N08 H34 SING N N 72 G0J N11 H35 SING N N 73 G0J N22 H37 SING N N 74 # # 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 G0J SMILES ACDLabs 12.01 "C(=O)(C(Cc1ccccc1)NCC(NC(=O)OC(C)(C)C)Cc2ccccc2)NCc3cccnc3" G0J InChI InChI 1.03 "InChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)33-25(17-22-11-6-4-7-12-22)21-31-26(18-23-13-8-5-9-14-23)27(34)32-20-24-15-10-16-30-19-24/h4-16,19,25-26,31H,17-18,20-21H2,1-3H3,(H,32,34)(H,33,35)/t25-,26+/m0/s1" G0J InChIKey InChI 1.03 RLXQYSRXFSZPNG-IZZNHLLZSA-N G0J SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3" G0J SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CN[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3" G0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN[C@H](Cc2ccccc2)C(=O)NCc3cccnc3" G0J SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NCc3cccnc3" # # 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 G0J "SYSTEMATIC NAME" ACDLabs 12.01 "Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide" G0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{S})-1-[[(2~{R})-1-oxidanylidene-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G0J "Create component" 2018-05-02 RCSB G0J "Initial release" 2019-04-03 RCSB ##