data_G1D # _chem_comp.id G1D _chem_comp.name "Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H38 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 502.648 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G1D _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 6DAL _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 G1D C20 C1 C 0 1 N N N -21.435 -18.928 -6.466 -2.248 0.337 -0.837 C20 G1D 1 G1D C25 C2 C 0 1 Y N N -19.560 -22.187 -8.323 -7.025 -0.771 -0.669 C25 G1D 2 G1D C26 C3 C 0 1 Y N N -20.413 -22.274 -9.381 -7.664 -0.470 0.524 C26 G1D 3 G1D C35 C4 C 0 1 Y N N -19.506 -18.683 -11.630 7.470 0.314 -0.308 C35 G1D 4 G1D C36 C5 C 0 1 Y N N -18.592 -19.126 -10.647 6.901 1.569 -0.196 C36 G1D 5 G1D C24 C6 C 0 1 N N N -19.939 -21.915 -6.995 -5.942 0.131 -1.204 C24 G1D 6 G1D C16 C7 C 0 1 Y N N -26.560 -20.328 -4.892 -2.803 2.576 2.582 C16 G1D 7 G1D C17 C8 C 0 1 Y N N -26.072 -19.903 -3.650 -1.671 2.839 3.330 C17 G1D 8 G1D C19 C9 C 0 1 Y N N -24.186 -18.896 -4.771 -0.382 3.004 1.319 C19 G1D 9 G1D C18 C10 C 0 1 Y N N -24.870 -19.189 -3.608 -0.460 3.053 2.698 C18 G1D 10 G1D C28 C11 C 0 1 Y N N -18.581 -22.629 -10.836 -8.970 -2.447 0.229 C28 G1D 11 G1D C34 C12 C 0 1 Y N N -20.368 -17.625 -11.311 6.818 -0.680 -1.013 C34 G1D 12 G1D C33 C13 C 0 1 Y N N -20.307 -17.029 -10.027 5.596 -0.420 -1.604 C33 G1D 13 G1D C32 C14 C 0 1 Y N N -19.393 -17.455 -9.055 5.027 0.835 -1.492 C32 G1D 14 G1D C31 C15 C 0 1 N N N -19.387 -16.817 -7.730 3.695 1.118 -2.138 C31 G1D 15 G1D C30 C16 C 0 1 Y N N -18.182 -22.292 -8.591 -7.391 -1.911 -1.360 C30 G1D 16 G1D C01 C17 C 0 1 N N N -23.233 -11.665 -9.488 3.906 -2.239 2.723 C01 G1D 17 G1D C02 C18 C 0 1 N N N -22.242 -12.863 -9.467 4.260 -2.924 1.402 C02 G1D 18 G1D C03 C19 C 0 1 N N N -20.921 -12.357 -10.088 5.704 -2.587 1.024 C03 G1D 19 G1D C04 C20 C 0 1 N N N -22.876 -13.992 -10.337 4.114 -4.438 1.557 C04 G1D 20 G1D C06 C21 C 0 1 N N N -20.857 -13.319 -7.342 3.371 -1.135 0.095 C06 G1D 21 G1D C09 C22 C 0 1 N N S -20.541 -15.753 -7.518 2.571 0.801 -1.149 C09 G1D 22 G1D C10 C23 C 0 1 N N N -21.442 -16.020 -6.229 1.227 1.206 -1.758 C10 G1D 23 G1D C12 C24 C 0 1 N N R -22.532 -18.131 -7.148 -1.164 1.235 -1.376 C12 G1D 24 G1D C13 C25 C 0 1 N N N -23.897 -18.991 -7.307 -1.426 2.675 -0.932 C13 G1D 25 G1D C14 C26 C 0 1 Y N N -24.649 -19.320 -6.023 -1.512 2.729 0.572 C14 G1D 26 G1D C15 C27 C 0 1 Y N N -25.855 -20.038 -6.065 -2.724 2.520 1.203 C15 G1D 27 G1D C23 C28 C 0 1 N N N -19.574 -20.480 -6.809 -4.586 -0.326 -0.663 C23 G1D 28 G1D C27 C29 C 0 1 Y N N -19.964 -22.503 -10.666 -8.654 -1.328 0.977 C27 G1D 29 G1D C37 C30 C 0 1 Y N N -18.542 -18.511 -9.378 5.680 1.829 -0.788 C37 G1D 30 G1D N08 N1 N 0 1 N N N -19.954 -14.422 -7.458 2.564 -0.635 -0.862 N08 G1D 31 G1D N11 N2 N 0 1 N N N -22.744 -16.806 -6.485 0.139 0.793 -0.861 N11 G1D 32 G1D N22 N3 N 0 1 N N N -20.566 -19.691 -7.315 -3.533 0.550 -1.182 N22 G1D 33 G1D N29 N4 N 0 1 Y N N -17.700 -22.518 -9.797 -8.338 -2.704 -0.899 N29 G1D 34 G1D O05 O1 O 0 1 N N N -22.076 -13.413 -8.039 3.365 -2.455 0.359 O05 G1D 35 G1D O07 O2 O 0 1 N N N -20.605 -12.364 -6.608 4.105 -0.394 0.719 O07 G1D 36 G1D O21 O3 O 0 1 N N N -21.361 -18.868 -5.214 -1.963 -0.580 -0.097 O21 G1D 37 G1D H1 H1 H 0 1 N N N -21.473 -22.160 -9.209 -7.396 0.411 1.087 H1 G1D 38 G1D H2 H2 H 0 1 N N N -19.539 -19.149 -12.604 8.427 0.112 0.150 H2 G1D 39 G1D H3 H3 H 0 1 N N N -17.924 -19.945 -10.870 7.411 2.346 0.354 H3 G1D 40 G1D H4 H4 H 0 1 N N N -21.020 -22.066 -6.857 -5.934 0.083 -2.293 H4 G1D 41 G1D H5 H5 H 0 1 N N N -19.387 -22.555 -6.291 -6.134 1.156 -0.886 H5 G1D 42 G1D H6 H6 H 0 1 N N N -27.485 -20.882 -4.944 -3.749 2.408 3.076 H6 G1D 43 G1D H7 H7 H 0 1 N N N -26.614 -20.122 -2.742 -1.732 2.878 4.408 H7 G1D 44 G1D H8 H8 H 0 1 N N N -23.271 -18.325 -4.714 0.564 3.171 0.826 H8 G1D 45 G1D H9 H9 H 0 1 N N N -24.473 -18.864 -2.657 0.425 3.260 3.283 H9 G1D 46 G1D H10 H10 H 0 1 N N N -18.195 -22.821 -11.826 -9.740 -3.120 0.575 H10 G1D 47 G1D H11 H11 H 0 1 N N N -21.077 -17.265 -12.042 7.262 -1.661 -1.100 H11 G1D 48 G1D H12 H12 H 0 1 N N N -20.985 -16.222 -9.791 5.086 -1.197 -2.155 H12 G1D 49 G1D H13 H13 H 0 1 N N N -19.498 -17.603 -6.968 3.645 2.170 -2.420 H13 G1D 50 G1D H14 H14 H 0 1 N N N -18.420 -16.309 -7.596 3.582 0.498 -3.027 H14 G1D 51 G1D H15 H15 H 0 1 N N N -17.488 -22.182 -7.771 -6.895 -2.155 -2.288 H15 G1D 52 G1D H16 H16 H 0 1 N N N -22.825 -10.841 -8.884 2.877 -2.478 2.992 H16 G1D 53 G1D H17 H17 H 0 1 N N N -23.375 -11.325 -10.524 4.578 -2.590 3.506 H17 G1D 54 G1D H18 H18 H 0 1 N N N -24.200 -11.982 -9.070 4.010 -1.159 2.612 H18 G1D 55 G1D H19 H19 H 0 1 N N N -20.498 -11.563 -9.455 6.376 -2.938 1.807 H19 G1D 56 G1D H20 H20 H 0 1 N N N -20.206 -13.190 -10.158 5.956 -3.075 0.082 H20 G1D 57 G1D H21 H21 H 0 1 N N N -21.118 -11.957 -11.094 5.808 -1.507 0.913 H21 G1D 58 G1D H22 H22 H 0 1 N N N -23.813 -14.332 -9.872 3.085 -4.679 1.827 H22 G1D 59 G1D H23 H23 H 0 1 N N N -23.087 -13.604 -11.344 4.366 -4.926 0.616 H23 G1D 60 G1D H24 H24 H 0 1 N N N -22.175 -14.837 -10.409 4.786 -4.790 2.340 H24 G1D 61 G1D H25 H25 H 0 1 N N N -21.203 -15.810 -8.394 2.733 1.356 -0.225 H25 G1D 62 G1D H26 H26 H 0 1 N N N -20.839 -16.588 -5.505 1.199 2.288 -1.889 H26 G1D 63 G1D H27 H27 H 0 1 N N N -21.713 -15.046 -5.796 1.105 0.719 -2.725 H27 G1D 64 G1D H28 H28 H 0 1 N N N -22.187 -17.927 -8.173 -1.160 1.186 -2.465 H28 G1D 65 G1D H29 H29 H 0 1 N N N -24.578 -18.420 -7.956 -0.612 3.315 -1.272 H29 G1D 66 G1D H30 H30 H 0 1 N N N -23.637 -19.942 -7.795 -2.366 3.023 -1.361 H30 G1D 67 G1D H31 H31 H 0 1 N N N -26.244 -20.371 -7.016 -3.607 2.306 0.620 H31 G1D 68 G1D H32 H32 H 0 1 N N N -18.632 -20.269 -7.337 -4.594 -0.278 0.426 H32 G1D 69 G1D H33 H33 H 0 1 N N N -19.448 -20.269 -5.737 -4.395 -1.351 -0.980 H33 G1D 70 G1D H34 H34 H 0 1 N N N -20.647 -22.581 -11.499 -9.175 -1.123 1.900 H34 G1D 71 G1D H35 H35 H 0 1 N N N -17.832 -18.864 -8.644 5.235 2.809 -0.700 H35 G1D 72 G1D H36 H36 H 0 1 N N N -18.964 -14.285 -7.496 1.979 -1.227 -1.360 H36 G1D 73 G1D H37 H37 H 0 1 N N N -23.336 -16.252 -7.070 0.293 1.136 0.075 H37 G1D 74 G1D H39 H39 H 0 1 N N N -20.691 -19.643 -8.306 -3.761 1.284 -1.774 H39 G1D 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 G1D C35 C34 DOUB Y N 1 G1D C35 C36 SING Y N 2 G1D C34 C33 SING Y N 3 G1D C28 C27 DOUB Y N 4 G1D C28 N29 SING Y N 5 G1D C27 C26 SING Y N 6 G1D C36 C37 DOUB Y N 7 G1D C04 C02 SING N N 8 G1D C03 C02 SING N N 9 G1D C33 C32 DOUB Y N 10 G1D N29 C30 DOUB Y N 11 G1D C01 C02 SING N N 12 G1D C02 O05 SING N N 13 G1D C26 C25 DOUB Y N 14 G1D C37 C32 SING Y N 15 G1D C32 C31 SING N N 16 G1D C30 C25 SING Y N 17 G1D C25 C24 SING N N 18 G1D O05 C06 SING N N 19 G1D C31 C09 SING N N 20 G1D C09 N08 SING N N 21 G1D C09 C10 SING N N 22 G1D N08 C06 SING N N 23 G1D C06 O07 DOUB N N 24 G1D N22 C23 SING N N 25 G1D N22 C20 SING N N 26 G1D C13 C12 SING N N 27 G1D C13 C14 SING N N 28 G1D C12 N11 SING N N 29 G1D C12 C20 SING N N 30 G1D C24 C23 SING N N 31 G1D N11 C10 SING N N 32 G1D C20 O21 DOUB N N 33 G1D C15 C14 DOUB Y N 34 G1D C15 C16 SING Y N 35 G1D C14 C19 SING Y N 36 G1D C16 C17 DOUB Y N 37 G1D C19 C18 DOUB Y N 38 G1D C17 C18 SING Y N 39 G1D C26 H1 SING N N 40 G1D C35 H2 SING N N 41 G1D C36 H3 SING N N 42 G1D C24 H4 SING N N 43 G1D C24 H5 SING N N 44 G1D C16 H6 SING N N 45 G1D C17 H7 SING N N 46 G1D C19 H8 SING N N 47 G1D C18 H9 SING N N 48 G1D C28 H10 SING N N 49 G1D C34 H11 SING N N 50 G1D C33 H12 SING N N 51 G1D C31 H13 SING N N 52 G1D C31 H14 SING N N 53 G1D C30 H15 SING N N 54 G1D C01 H16 SING N N 55 G1D C01 H17 SING N N 56 G1D C01 H18 SING N N 57 G1D C03 H19 SING N N 58 G1D C03 H20 SING N N 59 G1D C03 H21 SING N N 60 G1D C04 H22 SING N N 61 G1D C04 H23 SING N N 62 G1D C04 H24 SING N N 63 G1D C09 H25 SING N N 64 G1D C10 H26 SING N N 65 G1D C10 H27 SING N N 66 G1D C12 H28 SING N N 67 G1D C13 H29 SING N N 68 G1D C13 H30 SING N N 69 G1D C15 H31 SING N N 70 G1D C23 H32 SING N N 71 G1D C23 H33 SING N N 72 G1D C27 H34 SING N N 73 G1D C37 H35 SING N N 74 G1D N08 H36 SING N N 75 G1D N11 H37 SING N N 76 G1D N22 H39 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 G1D SMILES ACDLabs 12.01 "C(=O)(C(NCC(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)NCCc3cccnc3" G1D InChI InChI 1.03 "InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)34-26(19-23-11-6-4-7-12-23)22-33-27(20-24-13-8-5-9-14-24)28(35)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27,33H,16,18-20,22H2,1-3H3,(H,32,35)(H,34,36)/t26-,27+/m0/s1" G1D InChIKey InChI 1.03 YWYQRVKPXANWKY-RRPNLBNLSA-N G1D SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3" G1D SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CN[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3" G1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3" G1D SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NCCc3cccnc3" # # 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 G1D "SYSTEMATIC NAME" ACDLabs 12.01 "Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide" G1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{S})-1-[[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)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 G1D "Create component" 2018-05-02 RCSB G1D "Initial release" 2019-04-03 RCSB ##