data_71C # _chem_comp.id 71C _chem_comp.name "5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H27 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "antagonist A-317491" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 565.569 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 71C _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 5SVR _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 71C C10 C1 C 0 1 Y N N 16.952 -13.930 -36.263 2.277 0.577 -0.095 C10 71C 1 71C C11 C2 C 0 1 Y N N 16.250 -13.139 -35.377 3.125 0.044 0.872 C11 71C 2 71C C19 C3 C 0 1 N N N 17.495 -12.459 -39.913 0.360 0.440 1.973 C19 71C 3 71C C20 C4 C 0 1 Y N N 18.282 -13.463 -40.822 -0.602 -0.498 1.290 C20 71C 4 71C C26 C5 C 0 1 Y N N 19.591 -14.014 -45.324 -4.975 -2.182 0.689 C26 71C 5 71C C28 C6 C 0 1 Y N N 18.469 -15.777 -46.529 -5.813 -4.427 0.645 C28 71C 6 71C C31 C7 C 0 1 Y N N 19.973 -13.447 -46.535 -5.798 -1.856 -0.379 C31 71C 7 71C C32 C8 C 0 1 Y N N 18.790 -13.009 -42.044 -1.950 -0.435 1.581 C32 71C 8 71C C33 C9 C 0 1 N N S 18.788 -12.207 -37.833 -0.407 2.798 1.431 C33 71C 9 71C C34 C10 C 0 1 N N N 20.191 -12.737 -38.452 0.406 3.979 1.957 C34 71C 10 71C C35 C11 C 0 1 N N N 21.196 -11.631 -38.583 -0.507 5.211 2.003 C35 71C 11 71C C36 C12 C 0 1 N N N 21.005 -10.304 -38.618 -0.808 5.642 0.570 C36 71C 12 71C O01 O1 O 0 1 N N N 16.435 -14.329 -31.320 4.532 -3.461 -2.204 O01 71C 13 71C C02 C13 C 0 1 N N N 17.338 -14.585 -32.158 4.682 -2.827 -1.025 C02 71C 14 71C O03 O2 O 0 1 N N N 18.385 -15.089 -31.677 5.503 -3.224 -0.223 O03 71C 15 71C C04 C14 C 0 1 Y N N 17.197 -14.350 -33.524 3.847 -1.647 -0.707 C04 71C 16 71C C05 C15 C 0 1 Y N N 17.903 -15.145 -34.420 2.999 -1.114 -1.673 C05 71C 17 71C C06 C16 C 0 1 Y N N 17.793 -14.943 -35.788 2.213 -0.004 -1.373 C06 71C 18 71C C07 C17 C 0 1 N N N 18.498 -15.741 -36.679 1.311 0.563 -2.401 C07 71C 19 71C O08 O3 O 0 1 N N N 19.711 -16.080 -36.608 1.175 -0.052 -3.591 O08 71C 20 71C O09 O4 O 0 1 N N N 18.053 -16.270 -37.731 0.693 1.582 -2.170 O09 71C 21 71C C12 C18 C 0 1 Y N N 16.366 -13.339 -34.009 3.911 -1.065 0.572 C12 71C 22 71C C13 C19 C 0 1 N N N 15.553 -12.422 -33.098 4.813 -1.632 1.599 C13 71C 23 71C O14 O5 O 0 1 N N N 14.297 -12.446 -32.987 4.729 -2.805 1.901 O14 71C 24 71C O15 O6 O 0 1 N N N 16.034 -11.520 -32.359 5.728 -0.846 2.200 O15 71C 25 71C C16 C20 C 0 1 N N N 16.760 -13.629 -37.791 1.436 1.754 0.226 C16 71C 26 71C O17 O7 O 0 1 N N N 15.832 -14.080 -38.377 1.599 2.799 -0.374 O17 71C 27 71C N18 N1 N 0 1 N N N 17.730 -12.746 -38.499 0.491 1.667 1.182 N18 71C 28 71C C21 C21 C 0 1 Y N N 18.480 -14.778 -40.417 -0.134 -1.417 0.369 C21 71C 29 71C C22 C22 C 0 1 Y N N 19.193 -15.655 -41.248 -1.013 -2.279 -0.259 C22 71C 30 71C C23 C23 C 0 1 Y N N 19.709 -15.200 -42.473 -2.363 -2.224 0.032 C23 71C 31 71C C24 C24 C 0 1 Y N N 19.496 -13.884 -42.882 -2.836 -1.295 0.947 C24 71C 32 71C O25 O8 O 0 1 N N N 20.011 -13.358 -44.117 -4.163 -1.239 1.235 O25 71C 33 71C C27 C25 C 0 1 Y N N 18.839 -15.182 -45.328 -4.986 -3.471 1.202 C27 71C 34 71C C29 C26 C 0 1 Y N N 18.851 -15.203 -47.736 -6.628 -4.101 -0.424 C29 71C 35 71C C30 C27 C 0 1 Y N N 19.597 -14.038 -47.738 -6.622 -2.816 -0.933 C30 71C 36 71C C37 C28 C 0 1 Y N N 19.901 -9.630 -38.401 -1.296 4.472 -0.244 C37 71C 37 71C C38 C29 C 0 1 Y N N 19.312 -8.251 -38.399 -1.957 4.743 -1.435 C38 71C 38 71C C39 C30 C 0 1 Y N N 18.127 -7.944 -38.119 -2.425 3.715 -2.227 C39 71C 39 71C C40 C31 C 0 1 Y N N 17.313 -8.661 -37.830 -2.234 2.403 -1.833 C40 71C 40 71C C41 C32 C 0 1 Y N N 17.432 -9.857 -37.733 -1.578 2.132 -0.651 C41 71C 41 71C C42 C33 C 0 1 Y N N 18.636 -10.601 -37.963 -1.108 3.166 0.149 C42 71C 42 71C H1 H1 H 0 1 N N N 15.605 -12.358 -35.751 3.173 0.491 1.853 H1 71C 43 71C H2 H2 H 0 1 N N N 17.829 -11.434 -40.134 -0.016 0.687 2.966 H2 71C 44 71C H3 H3 H 0 1 N N N 16.419 -12.547 -40.125 1.334 -0.040 2.062 H3 71C 45 71C H4 H4 H 0 1 N N N 17.885 -16.685 -46.524 -5.822 -5.431 1.044 H4 71C 46 71C H5 H5 H 0 1 N N N 20.564 -12.543 -46.542 -5.794 -0.852 -0.777 H5 71C 47 71C H6 H6 H 0 1 N N N 18.638 -11.982 -42.343 -2.315 0.283 2.301 H6 71C 48 71C H7 H7 H 0 1 N N N 20.002 -13.166 -39.447 0.772 3.756 2.959 H7 71C 49 71C H8 H8 H 0 1 N N N 21.723 -11.854 -39.523 -1.436 4.959 2.514 H8 71C 50 71C H9 H9 H 0 1 N N N 21.721 -9.903 -37.885 -1.574 6.416 0.581 H9 71C 51 71C H10 H10 H 0 1 N N N 16.730 -14.575 -30.451 5.100 -4.226 -2.367 H10 71C 52 71C H11 H11 H 0 1 N N N 18.545 -15.929 -34.046 2.950 -1.561 -2.655 H11 71C 53 71C H12 H12 H 0 1 N N N 19.932 -16.625 -37.354 0.574 0.356 -4.230 H12 71C 54 71C H13 H13 H 0 1 N N N 15.330 -11.078 -31.899 6.344 -1.275 2.809 H13 71C 55 71C H14 H14 H 0 1 N N N 18.088 -15.121 -39.471 0.921 -1.461 0.140 H14 71C 56 71C H15 H15 H 0 1 N N N 19.345 -16.681 -40.946 -0.645 -2.995 -0.979 H15 71C 57 71C H16 H16 H 0 1 N N N 20.274 -15.873 -43.101 -3.049 -2.897 -0.460 H16 71C 58 71C H17 H17 H 0 1 N N N 18.540 -15.631 -44.392 -4.350 -3.727 2.036 H17 71C 59 71C H18 H18 H 0 1 N N N 18.566 -15.665 -48.670 -7.273 -4.851 -0.858 H18 71C 60 71C H19 H19 H 0 1 N N N 19.888 -13.586 -48.675 -7.260 -2.564 -1.768 H19 71C 61 71C H20 H20 H 0 1 N N N 19.974 -7.440 -38.665 -2.107 5.767 -1.743 H20 71C 62 71C H21 H21 H 0 1 N N N 17.868 -6.896 -38.160 -2.940 3.934 -3.151 H21 71C 63 71C H22 H22 H 0 1 N N N 16.339 -8.244 -37.621 -2.597 1.594 -2.450 H22 71C 64 71C H23 H23 H 0 1 N N N 16.554 -10.417 -37.448 -1.429 1.107 -0.344 H23 71C 65 71C H24 H24 H 0 1 N N N 18.769 -12.466 -36.764 -1.148 2.511 2.177 H24 71C 66 71C H25 H25 H 0 1 N N N 20.601 -13.514 -37.790 1.248 4.170 1.292 H25 71C 67 71C H26 H26 H 0 1 N N N 21.879 -11.784 -37.735 -0.004 6.020 2.533 H26 71C 68 71C H27 H27 H 0 1 N N N 21.314 -10.008 -39.631 0.100 6.041 0.116 H27 71C 69 # # 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 71C C30 C29 DOUB Y N 1 71C C30 C31 SING Y N 2 71C C29 C28 SING Y N 3 71C C31 C26 DOUB Y N 4 71C C28 C27 DOUB Y N 5 71C C27 C26 SING Y N 6 71C C26 O25 SING N N 7 71C O25 C24 SING N N 8 71C C24 C23 DOUB Y N 9 71C C24 C32 SING Y N 10 71C C23 C22 SING Y N 11 71C C32 C20 DOUB Y N 12 71C C22 C21 DOUB Y N 13 71C C20 C21 SING Y N 14 71C C20 C19 SING N N 15 71C C19 N18 SING N N 16 71C C36 C35 SING N N 17 71C C36 C37 SING N N 18 71C C35 C34 SING N N 19 71C N18 C33 SING N N 20 71C N18 C16 SING N N 21 71C C34 C33 SING N N 22 71C C37 C38 SING Y N 23 71C C37 C42 DOUB Y N 24 71C C38 C39 DOUB Y N 25 71C O17 C16 DOUB N N 26 71C C39 C40 SING Y N 27 71C C42 C33 SING N N 28 71C C42 C41 SING Y N 29 71C C40 C41 DOUB Y N 30 71C C16 C10 SING N N 31 71C O09 C07 DOUB N N 32 71C C07 O08 SING N N 33 71C C07 C06 SING N N 34 71C C10 C06 DOUB Y N 35 71C C10 C11 SING Y N 36 71C C06 C05 SING Y N 37 71C C11 C12 DOUB Y N 38 71C C05 C04 DOUB Y N 39 71C C12 C04 SING Y N 40 71C C12 C13 SING N N 41 71C C04 C02 SING N N 42 71C C13 O14 DOUB N N 43 71C C13 O15 SING N N 44 71C C02 O03 DOUB N N 45 71C C02 O01 SING N N 46 71C C11 H1 SING N N 47 71C C19 H2 SING N N 48 71C C19 H3 SING N N 49 71C C28 H4 SING N N 50 71C C31 H5 SING N N 51 71C C32 H6 SING N N 52 71C C34 H7 SING N N 53 71C C35 H8 SING N N 54 71C C36 H9 SING N N 55 71C O01 H10 SING N N 56 71C C05 H11 SING N N 57 71C O08 H12 SING N N 58 71C O15 H13 SING N N 59 71C C21 H14 SING N N 60 71C C22 H15 SING N N 61 71C C23 H16 SING N N 62 71C C27 H17 SING N N 63 71C C29 H18 SING N N 64 71C C30 H19 SING N N 65 71C C38 H20 SING N N 66 71C C39 H21 SING N N 67 71C C40 H22 SING N N 68 71C C41 H23 SING N N 69 71C C33 H24 SING N N 70 71C C34 H25 SING N N 71 71C C35 H26 SING N N 72 71C C36 H27 SING N N 73 # # 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 71C SMILES ACDLabs 12.01 "c1(c(cc(C(O)=O)c(c1)C(=O)O)C(O)=O)C(=O)N(Cc2cccc(c2)Oc3ccccc3)C4CCCc5ccccc45" 71C InChI InChI 1.03 "InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1" 71C InChIKey InChI 1.03 VQGBOYBIENNKMI-LJAQVGFWSA-N 71C SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]4CCCc5ccccc45" 71C SMILES CACTVS 3.385 "OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cccc(Oc3ccccc3)c2)[CH]4CCCc5ccccc45" 71C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)Oc2cccc(c2)CN(C3CCCc4c3cccc4)C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O" 71C SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)Oc2cccc(c2)CN(C3CCCc4c3cccc4)C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O" # # 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 71C "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid" 71C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-[(3-phenoxyphenyl)methyl-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]benzene-1,2,4-tricarboxylic 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 71C "Create component" 2016-08-10 RCSB 71C "Initial release" 2016-10-05 RCSB 71C "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 71C _pdbx_chem_comp_synonyms.name "antagonist A-317491" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##