data_PKG # _chem_comp.id PKG _chem_comp.name "(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-12 _chem_comp.pdbx_modified_date 2020-01-10 _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 468.547 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PKG _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 6TYP _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 PKG C14 C1 C 0 1 Y N N -18.258 3.678 15.900 -1.537 -1.119 -1.862 C14 PKG 1 PKG C11 C2 C 0 1 Y N N -16.336 1.989 14.898 0.382 0.545 -0.748 C11 PKG 2 PKG C7 C3 C 0 1 N N N -16.908 1.185 11.855 2.425 0.902 2.487 C7 PKG 3 PKG C13 C4 C 0 1 Y N N -17.066 4.180 15.443 -1.667 -0.695 -0.558 C13 PKG 4 PKG N1 N1 N 0 1 Y N N -13.332 3.009 9.581 6.215 -1.334 0.742 N1 PKG 5 PKG N2 N2 N 0 1 Y N N -14.396 2.863 8.781 6.162 -1.283 2.143 N2 PKG 6 PKG N N3 N 0 1 Y N N -15.362 2.338 9.522 5.099 -0.658 2.508 N PKG 7 PKG CA C5 C 0 1 Y N N -14.877 2.162 10.791 4.395 -0.261 1.429 CA PKG 8 PKG O O1 O 0 1 N N N -18.989 8.148 14.137 -5.980 -1.947 -1.120 O PKG 9 PKG CB C6 C 0 1 Y N N -15.496 1.650 11.912 3.191 0.439 1.275 CB PKG 10 PKG CG C7 C 0 1 Y N N -14.739 1.594 13.066 2.714 0.700 0.024 CG PKG 11 PKG CD1 C8 C 0 1 N N S -15.312 1.063 14.340 1.419 1.454 -0.138 CD1 PKG 12 PKG CD2 C9 C 0 1 Y N N -13.437 2.042 13.074 3.409 0.280 -1.103 CD2 PKG 13 PKG CE1 C10 C 0 1 N N N -14.243 0.766 15.370 1.642 2.660 -1.053 CE1 PKG 14 PKG CZ C11 C 0 1 N N N -13.529 -0.502 14.942 0.380 3.481 -1.116 CZ PKG 15 PKG OH O2 O 0 1 N N N -12.417 -0.691 15.506 0.342 4.595 -1.864 OH PKG 16 PKG C12 C12 C 0 1 Y N N -16.103 3.344 14.933 -0.707 0.141 -0.004 C12 PKG 17 PKG C15 C13 C 0 1 Y N N -18.495 2.326 15.859 -0.438 -0.710 -2.608 C15 PKG 18 PKG C16 C14 C 0 1 Y N N -17.531 1.486 15.356 0.517 0.118 -2.056 C16 PKG 19 PKG C17 C15 C 0 1 N N N -19.268 4.627 16.440 -2.543 -2.014 -2.535 C17 PKG 20 PKG C18 C16 C 0 1 N N N -19.335 5.892 15.610 -3.396 -2.748 -1.501 C18 PKG 21 PKG C19 C17 C 0 1 N N N -16.901 5.652 15.511 -2.827 -1.108 0.312 C19 PKG 22 PKG C2 C18 C 0 1 Y N N -13.572 2.587 10.853 5.093 -0.685 0.285 C2 PKG 23 PKG C20 C19 C 0 1 N N N -18.077 7.336 14.181 -5.160 -1.468 -0.361 C20 PKG 24 PKG C21 C20 C 0 1 Y N N -17.179 7.303 13.028 -5.598 -0.566 0.725 C21 PKG 25 PKG C22 C21 C 0 1 Y N N -16.457 8.441 12.760 -6.719 0.248 0.552 C22 PKG 26 PKG C23 C22 C 0 1 Y N N -15.610 8.450 11.678 -7.122 1.088 1.569 C23 PKG 27 PKG C24 C23 C 0 1 Y N N -15.505 7.337 10.879 -6.417 1.126 2.759 C24 PKG 28 PKG C25 C24 C 0 1 Y N N -16.242 6.208 11.153 -5.305 0.323 2.937 C25 PKG 29 PKG C26 C25 C 0 1 Y N N -17.095 6.186 12.231 -4.895 -0.527 1.930 C26 PKG 30 PKG C27 C26 C 0 1 N N N -12.097 3.563 9.074 7.264 -1.951 -0.074 C27 PKG 31 PKG C28 C27 C 0 1 N N N -12.043 5.038 9.383 8.354 -0.919 -0.368 C28 PKG 32 PKG C3 C28 C 0 1 Y N N -12.790 2.551 11.976 4.585 -0.405 -0.979 C3 PKG 33 PKG N4 N4 N 0 1 N N N -18.102 6.185 14.926 -3.853 -1.761 -0.509 N4 PKG 34 PKG O2 O3 O 0 1 N N N -14.129 -1.198 14.078 -0.597 3.138 -0.494 O2 PKG 35 PKG H1 H1 H 0 1 N N N -16.933 0.119 11.584 2.681 1.939 2.705 H1 PKG 36 PKG H2 H2 H 0 1 N N N -17.380 1.324 12.839 1.355 0.825 2.292 H2 PKG 37 PKG H3 H3 H 0 1 N N N -17.456 1.768 11.100 2.684 0.277 3.342 H3 PKG 38 PKG H4 H4 H 0 1 N N N -15.815 0.113 14.107 1.074 1.796 0.837 H4 PKG 39 PKG H5 H5 H 0 1 N N N -12.890 1.989 14.004 3.017 0.496 -2.086 H5 PKG 40 PKG H6 H6 H 0 1 N N N -13.528 1.600 15.419 2.454 3.271 -0.658 H6 PKG 41 PKG H7 H7 H 0 1 N N N -14.705 0.621 16.358 1.901 2.314 -2.053 H7 PKG 42 PKG H8 H8 H 0 1 N N N -12.031 -1.497 15.183 -0.490 5.089 -1.874 H8 PKG 43 PKG H9 H9 H 0 1 N N N -15.172 3.747 14.563 -0.814 0.477 1.016 H9 PKG 44 PKG H10 H10 H 0 1 N N N -19.431 1.926 16.219 -0.331 -1.043 -3.630 H10 PKG 45 PKG H11 H11 H 0 1 N N N -17.713 0.422 15.320 1.369 0.429 -2.642 H11 PKG 46 PKG H12 H12 H 0 1 N N N -18.996 4.890 17.473 -3.191 -1.411 -3.171 H12 PKG 47 PKG H13 H13 H 0 1 N N N -20.255 4.142 16.433 -2.018 -2.746 -3.149 H13 PKG 48 PKG H14 H14 H 0 1 N N N -19.575 6.735 16.275 -4.256 -3.205 -1.990 H14 PKG 49 PKG H15 H15 H 0 1 N N N -20.132 5.777 14.861 -2.800 -3.517 -1.010 H15 PKG 50 PKG H16 H16 H 0 1 N N N -16.017 5.970 14.938 -2.478 -1.802 1.077 H16 PKG 51 PKG H17 H17 H 0 1 N N N -16.799 5.982 16.555 -3.254 -0.226 0.790 H17 PKG 52 PKG H18 H18 H 0 1 N N N -16.554 9.314 13.389 -7.270 0.219 -0.377 H18 PKG 53 PKG H19 H19 H 0 1 N N N -15.027 9.332 11.456 -7.989 1.717 1.436 H19 PKG 54 PKG H20 H20 H 0 1 N N N -14.839 7.349 10.029 -6.734 1.789 3.550 H20 PKG 55 PKG H21 H21 H 0 1 N N N -16.150 5.338 10.520 -4.759 0.357 3.868 H21 PKG 56 PKG H22 H22 H 0 1 N N N -17.687 5.309 12.447 -4.027 -1.153 2.071 H22 PKG 57 PKG H23 H23 H 0 1 N N N -12.048 3.415 7.985 7.697 -2.793 0.467 H23 PKG 58 PKG H24 H24 H 0 1 N N N -11.245 3.057 9.551 6.834 -2.304 -1.011 H24 PKG 59 PKG H25 H25 H 0 1 N N N -11.103 5.460 8.997 8.784 -0.566 0.569 H25 PKG 60 PKG H26 H26 H 0 1 N N N -12.895 5.544 8.906 9.135 -1.378 -0.975 H26 PKG 61 PKG H27 H27 H 0 1 N N N -12.092 5.186 10.472 7.922 -0.078 -0.909 H27 PKG 62 PKG H28 H28 H 0 1 N N N -11.765 2.890 11.996 5.119 -0.729 -1.861 H28 PKG 63 # # 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 PKG N2 N DOUB Y N 1 PKG N2 N1 SING Y N 2 PKG C27 C28 SING N N 3 PKG C27 N1 SING N N 4 PKG N CA SING Y N 5 PKG N1 C2 SING Y N 6 PKG CA C2 DOUB Y N 7 PKG CA CB SING Y N 8 PKG C2 C3 SING Y N 9 PKG C24 C25 DOUB Y N 10 PKG C24 C23 SING Y N 11 PKG C25 C26 SING Y N 12 PKG C23 C22 DOUB Y N 13 PKG C7 CB SING N N 14 PKG CB CG DOUB Y N 15 PKG C3 CD2 DOUB Y N 16 PKG C26 C21 DOUB Y N 17 PKG C22 C21 SING Y N 18 PKG C21 C20 SING N N 19 PKG CG CD2 SING Y N 20 PKG CG CD1 SING N N 21 PKG O2 CZ DOUB N N 22 PKG O C20 DOUB N N 23 PKG C20 N4 SING N N 24 PKG CD1 C11 SING N N 25 PKG CD1 CE1 SING N N 26 PKG C11 C12 DOUB Y N 27 PKG C11 C16 SING Y N 28 PKG N4 C19 SING N N 29 PKG N4 C18 SING N N 30 PKG C12 C13 SING Y N 31 PKG CZ CE1 SING N N 32 PKG CZ OH SING N N 33 PKG C16 C15 DOUB Y N 34 PKG C13 C19 SING N N 35 PKG C13 C14 DOUB Y N 36 PKG C18 C17 SING N N 37 PKG C15 C14 SING Y N 38 PKG C14 C17 SING N N 39 PKG C7 H1 SING N N 40 PKG C7 H2 SING N N 41 PKG C7 H3 SING N N 42 PKG CD1 H4 SING N N 43 PKG CD2 H5 SING N N 44 PKG CE1 H6 SING N N 45 PKG CE1 H7 SING N N 46 PKG OH H8 SING N N 47 PKG C12 H9 SING N N 48 PKG C15 H10 SING N N 49 PKG C16 H11 SING N N 50 PKG C17 H12 SING N N 51 PKG C17 H13 SING N N 52 PKG C18 H14 SING N N 53 PKG C18 H15 SING N N 54 PKG C19 H16 SING N N 55 PKG C19 H17 SING N N 56 PKG C22 H18 SING N N 57 PKG C23 H19 SING N N 58 PKG C24 H20 SING N N 59 PKG C25 H21 SING N N 60 PKG C26 H22 SING N N 61 PKG C27 H23 SING N N 62 PKG C27 H24 SING N N 63 PKG C28 H25 SING N N 64 PKG C28 H26 SING N N 65 PKG C28 H27 SING N N 66 PKG C3 H28 SING N N 67 # # 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 PKG SMILES ACDLabs 12.01 "c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5" PKG InChI InChI 1.03 "InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1" PKG InChIKey InChI 1.03 AUCYBCJRRYAJGN-DEOSSOPVSA-N PKG SMILES_CANONICAL CACTVS 3.385 "CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5" PKG SMILES CACTVS 3.385 "CCn1nnc2c(C)c(ccc12)[CH](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5" PKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5" PKG SMILES "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc(c(c2nn1)C)C(CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5" # # 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 PKG "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid" PKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-(1-ethyl-4-methyl-benzotriazol-5-yl)-3-[2-(phenylcarbonyl)-3,4-dihydro-1~{H}-isoquinolin-7-yl]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PKG "Create component" 2019-08-12 RCSB PKG "Initial release" 2020-01-15 RCSB ##