data_WC1 # _chem_comp.id WC1 _chem_comp.name "(2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-05 _chem_comp.pdbx_modified_date 2015-02-20 _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 451.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WC1 _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 4QXS _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 WC1 OAE OAE O 0 1 N N N 7.930 72.613 25.535 0.674 -2.150 -0.217 OAE WC1 1 WC1 PAD PAD P 0 1 N N N 7.663 73.767 26.589 -0.389 -1.577 -1.073 PAD WC1 2 WC1 OAF OAF O 0 1 N N N 8.889 74.593 26.860 0.183 -0.285 -1.846 OAF WC1 3 WC1 OAG OAG O 0 1 N N N 6.355 74.417 26.269 -0.865 -2.678 -2.147 OAG WC1 4 WC1 CAC CAC C 0 1 N N N 7.354 72.816 28.167 -1.806 -1.086 -0.036 CAC WC1 5 WC1 PAH PAH P 0 1 N N N 8.898 71.987 28.738 -2.684 -2.577 0.538 PAH WC1 6 WC1 OAI OAI O 0 1 N N N 8.363 71.107 30.024 -3.672 -2.186 1.747 OAI WC1 7 WC1 OAK OAK O 0 1 N N N 9.257 71.184 27.633 -3.471 -3.146 -0.579 OAK WC1 8 WC1 OAJ OAJ O 0 1 N N N 9.741 72.962 29.386 -1.615 -3.666 1.050 OAJ WC1 9 WC1 CAB CAB C 0 1 N N N 6.252 71.790 27.958 -1.303 -0.294 1.173 CAB WC1 10 WC1 CAA CAA C 0 1 Y N N 5.223 71.872 29.127 -0.717 1.014 0.707 CAA WC1 11 WC1 CAO CAO C 0 1 Y N N 4.913 70.890 29.987 -1.389 2.152 0.470 CAO WC1 12 WC1 CAT CAT C 0 1 N N S 5.489 69.462 30.139 -2.877 2.326 0.632 CAT WC1 13 WC1 CAU CAU C 0 1 N N N 6.011 69.284 31.605 -3.155 3.315 1.765 CAU WC1 14 WC1 CAV CAV C 0 1 N N N 4.470 68.432 29.867 -3.471 2.865 -0.672 CAV WC1 15 WC1 CAX CAX C 0 1 N N N 4.104 68.520 28.379 -3.193 1.876 -1.806 CAX WC1 16 WC1 CAW CAW C 0 1 N N N 5.124 67.063 30.222 -4.982 3.042 -0.508 CAW WC1 17 WC1 NAN NAN N 0 1 Y N N 4.007 71.345 30.853 -0.523 3.129 0.062 NAN WC1 18 WC1 CAM CAM C 0 1 Y N N 3.689 72.608 30.543 0.761 2.633 0.024 CAM WC1 19 WC1 CAS CAS C 0 1 Y N N 2.837 73.455 31.143 1.990 3.191 -0.315 CAS WC1 20 WC1 CAR CAR C 0 1 Y N N 2.693 74.739 30.671 3.126 2.436 -0.256 CAR WC1 21 WC1 CAL CAL C 0 1 Y N N 4.467 72.973 29.491 0.697 1.287 0.433 CAL WC1 22 WC1 CAP CAP C 0 1 Y N N 4.321 74.215 29.007 1.861 0.523 0.498 CAP WC1 23 WC1 CAQ CAQ C 0 1 Y N N 3.439 75.151 29.560 3.074 1.096 0.142 CAQ WC1 24 WC1 CAY CAY C 0 1 Y N N 3.368 76.491 29.091 4.320 0.294 0.207 CAY WC1 25 WC1 CAZ CAZ C 0 1 Y N N 4.585 77.196 28.900 5.540 0.866 -0.149 CAZ WC1 26 WC1 CBA CBA C 0 1 Y N N 4.645 78.511 28.498 6.696 0.115 -0.086 CBA WC1 27 WC1 CBB CBB C 0 1 Y N N 3.455 79.180 28.263 6.646 -1.204 0.330 CBB WC1 28 WC1 CBC CBC C 0 1 Y N N 2.250 78.502 28.444 5.438 -1.776 0.685 CBC WC1 29 WC1 CBD CBD C 0 1 Y N N 2.183 77.184 28.895 4.276 -1.033 0.631 CBD WC1 30 WC1 H1 H1 H 0 1 N N N 9.613 74.266 26.340 0.979 -0.460 -2.367 H1 WC1 31 WC1 H2 H2 H 0 1 N N N 5.971 73.999 25.507 -1.562 -2.370 -2.743 H2 WC1 32 WC1 H3 H3 H 0 1 N N N 7.073 73.550 28.937 -2.486 -0.466 -0.620 H3 WC1 33 WC1 H4 H4 H 0 1 N N N 8.384 70.182 29.806 -4.174 -2.932 2.102 H4 WC1 34 WC1 H5 H5 H 0 1 N N N 10.587 72.986 28.955 -1.062 -3.361 1.783 H5 WC1 35 WC1 H6 H6 H 0 1 N N N 5.740 71.993 27.006 -2.135 -0.098 1.850 H6 WC1 36 WC1 H7 H7 H 0 1 N N N 6.692 70.782 27.929 -0.538 -0.870 1.693 H7 WC1 37 WC1 H8 H8 H 0 1 N N N 6.336 69.343 29.447 -3.332 1.365 0.868 H8 WC1 38 WC1 H9 H9 H 0 1 N N N 6.773 70.048 31.819 -2.808 4.307 1.476 H9 WC1 39 WC1 H10 H10 H 0 1 N N N 5.173 69.395 32.309 -4.226 3.349 1.964 H10 WC1 40 WC1 H11 H11 H 0 1 N N N 6.454 68.283 31.717 -2.628 2.994 2.664 H11 WC1 41 WC1 H12 H12 H 0 1 N N N 3.575 68.590 30.487 -3.016 3.826 -0.908 H12 WC1 42 WC1 H13 H13 H 0 1 N N N 3.343 67.762 28.143 -3.649 0.914 -1.569 H13 WC1 43 WC1 H14 H14 H 0 1 N N N 3.705 69.521 28.158 -3.617 2.260 -2.734 H14 WC1 44 WC1 H15 H15 H 0 1 N N N 5.002 68.341 27.769 -2.117 1.750 -1.922 H15 WC1 45 WC1 H16 H16 H 0 1 N N N 5.370 67.041 31.294 -5.437 2.081 -0.271 H16 WC1 46 WC1 H17 H17 H 0 1 N N N 4.420 66.250 29.991 -5.180 3.747 0.300 H17 WC1 47 WC1 H18 H18 H 0 1 N N N 6.043 66.932 29.632 -5.405 3.426 -1.436 H18 WC1 48 WC1 H19 H19 H 0 1 N N N 3.624 70.824 31.616 -0.776 4.037 -0.168 H19 WC1 49 WC1 H20 H20 H 0 1 N N N 2.264 73.127 31.998 2.046 4.224 -0.624 H20 WC1 50 WC1 H21 H21 H 0 1 N N N 2.011 75.423 31.153 4.076 2.878 -0.520 H21 WC1 51 WC1 H22 H22 H 0 1 N N N 4.911 74.507 28.151 1.817 -0.511 0.809 H22 WC1 52 WC1 H23 H23 H 0 1 N N N 5.513 76.673 29.080 5.580 1.895 -0.474 H23 WC1 53 WC1 H24 H24 H 0 1 N N N 5.595 79.008 28.369 7.642 0.557 -0.363 H24 WC1 54 WC1 H25 H25 H 0 1 N N N 3.460 80.212 27.944 7.552 -1.789 0.373 H25 WC1 55 WC1 H26 H26 H 0 1 N N N 1.328 79.020 28.225 5.404 -2.806 1.008 H26 WC1 56 WC1 H27 H27 H 0 1 N N N 1.230 76.714 29.087 3.333 -1.481 0.908 H27 WC1 57 # 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 WC1 OAE PAD DOUB N N 1 WC1 OAG PAD SING N N 2 WC1 PAD OAF SING N N 3 WC1 PAD CAC SING N N 4 WC1 OAK PAH DOUB N N 5 WC1 CAB CAC SING N N 6 WC1 CAB CAA SING N N 7 WC1 CAC PAH SING N N 8 WC1 CBB CBC DOUB Y N 9 WC1 CBB CBA SING Y N 10 WC1 CAX CAV SING N N 11 WC1 CBC CBD SING Y N 12 WC1 CBA CAZ DOUB Y N 13 WC1 PAH OAJ SING N N 14 WC1 PAH OAI SING N N 15 WC1 CBD CAY DOUB Y N 16 WC1 CAZ CAY SING Y N 17 WC1 CAP CAL DOUB Y N 18 WC1 CAP CAQ SING Y N 19 WC1 CAY CAQ SING N N 20 WC1 CAA CAL SING Y N 21 WC1 CAA CAO DOUB Y N 22 WC1 CAL CAM SING Y N 23 WC1 CAQ CAR DOUB Y N 24 WC1 CAV CAT SING N N 25 WC1 CAV CAW SING N N 26 WC1 CAO CAT SING N N 27 WC1 CAO NAN SING Y N 28 WC1 CAT CAU SING N N 29 WC1 CAM NAN SING Y N 30 WC1 CAM CAS DOUB Y N 31 WC1 CAR CAS SING Y N 32 WC1 OAF H1 SING N N 33 WC1 OAG H2 SING N N 34 WC1 CAC H3 SING N N 35 WC1 OAI H4 SING N N 36 WC1 OAJ H5 SING N N 37 WC1 CAB H6 SING N N 38 WC1 CAB H7 SING N N 39 WC1 CAT H8 SING N N 40 WC1 CAU H9 SING N N 41 WC1 CAU H10 SING N N 42 WC1 CAU H11 SING N N 43 WC1 CAV H12 SING N N 44 WC1 CAX H13 SING N N 45 WC1 CAX H14 SING N N 46 WC1 CAX H15 SING N N 47 WC1 CAW H16 SING N N 48 WC1 CAW H17 SING N N 49 WC1 CAW H18 SING N N 50 WC1 NAN H19 SING N N 51 WC1 CAS H20 SING N N 52 WC1 CAR H21 SING N N 53 WC1 CAP H22 SING N N 54 WC1 CAZ H23 SING N N 55 WC1 CBA H24 SING N N 56 WC1 CBB H25 SING N N 57 WC1 CBC H26 SING N N 58 WC1 CBD H27 SING N N 59 # 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 WC1 SMILES ACDLabs 12.01 "O=P(O)(O)C(P(=O)(O)O)Cc2c1cc(ccc1nc2C(C)C(C)C)c3ccccc3" WC1 InChI InChI 1.03 "InChI=1S/C21H27NO6P2/c1-13(2)14(3)21-18(12-20(29(23,24)25)30(26,27)28)17-11-16(9-10-19(17)22-21)15-7-5-4-6-8-15/h4-11,13-14,20,22H,12H2,1-3H3,(H2,23,24,25)(H2,26,27,28)/t14-/m0/s1" WC1 InChIKey InChI 1.03 PCZFJEHMSDBRJQ-AWEZNQCLSA-N WC1 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](C)c1[nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3" WC1 SMILES CACTVS 3.385 "CC(C)[CH](C)c1[nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3" WC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(=O)(O)O)P(=O)(O)O)C(C)C" WC1 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C(C)c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(=O)(O)O)P(=O)(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 WC1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid)" WC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-[2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl]-1-phosphono-ethyl]phosphonic 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 WC1 "Create component" 2014-08-05 RCSB WC1 "Initial release" 2015-02-25 RCSB #