data_DTF # _chem_comp.id DTF _chem_comp.name "4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H45 N4 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 688.750 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DTF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DTF CBR CBR C 0 1 Y N N -2.729 -4.678 14.628 -5.242 0.138 -0.275 CBR DTF 1 DTF CAU CAU C 0 1 Y N N -3.745 -3.710 14.639 -5.876 0.311 0.967 CAU DTF 2 DTF CAL CAL C 0 1 Y N N -5.063 -4.052 14.372 -7.209 0.577 1.011 CAL DTF 3 DTF CAK CAK C 0 1 Y N N -5.404 -5.374 14.118 -7.959 0.686 -0.159 CAK DTF 4 DTF CAS CAS C 0 1 Y N N -4.433 -6.366 14.103 -7.378 0.530 -1.380 CAS DTF 5 DTF CBQ CBQ C 0 1 Y N N -3.094 -6.042 14.337 -6.003 0.254 -1.466 CBQ DTF 6 DTF CAT CAT C 0 1 Y N N -2.109 -7.025 14.292 -5.368 0.086 -2.708 CAT DTF 7 DTF CAM CAM C 0 1 Y N N -0.784 -6.704 14.546 -4.034 -0.180 -2.752 CAM DTF 8 DTF CAP CAP C 0 1 Y N N -0.419 -5.398 14.846 -3.285 -0.289 -1.582 CAP DTF 9 DTF CBP CBP C 0 1 Y N N -1.369 -4.370 14.885 -3.866 -0.132 -0.361 CBP DTF 10 DTF CBE CBE C 0 1 N N N -0.853 -2.959 15.286 -3.038 -0.254 0.893 CBE DTF 11 DTF CBT CBT C 0 1 N N S -0.948 -1.854 14.176 -3.140 -1.681 1.434 CBT DTF 12 DTF CAY CAY C 0 1 N N N 0.359 -1.863 13.327 -2.403 -1.773 2.771 CAY DTF 13 DTF CAI CAI C 0 1 N N N 0.530 -0.787 12.271 -1.416 -0.639 2.880 CAI DTF 14 DTF CAJ CAJ C 0 1 N N N 1.707 -0.208 12.007 -0.364 -0.760 3.651 CAJ DTF 15 DTF CBB CBB C 0 1 N N N -1.422 -0.499 14.804 -2.507 -2.652 0.435 CBB DTF 16 DTF NBG NBG N 0 1 N N N -1.901 0.537 13.853 -1.243 -2.067 -0.061 NBG DTF 17 DTF C C C 0 1 N N N -2.979 0.390 13.051 -0.655 -2.719 -1.106 C DTF 18 DTF O O O 0 1 N N N -3.711 -0.601 13.135 -1.161 -3.718 -1.571 O DTF 19 DTF CA CA C 0 1 N N S -3.329 1.526 12.012 0.634 -2.180 -1.670 CA DTF 20 DTF CB CB C 0 1 N N N -4.096 1.079 10.733 1.462 -3.331 -2.246 CB DTF 21 DTF CG CG C 0 1 N N N -3.488 -0.048 9.887 1.923 -4.227 -1.126 CG DTF 22 DTF OD1 OD1 O 0 1 N N N -2.596 0.154 9.072 1.529 -4.037 0.005 OD1 DTF 23 DTF ND2 ND2 N 0 1 N N N -3.961 -1.257 10.036 2.773 -5.242 -1.381 ND2 DTF 24 DTF N N N 0 1 N N N -2.188 2.359 11.521 1.393 -1.517 -0.587 N DTF 25 DTF CBM CBM C 0 1 N N N -2.070 3.680 11.753 2.751 -1.586 -0.684 CBM DTF 26 DTF OAE OAE O 0 1 N N N -2.938 4.268 12.407 3.269 -2.182 -1.605 OAE DTF 27 DTF CBV CBV C 0 1 N N N -0.837 4.481 11.115 3.601 -0.917 0.360 CBV DTF 28 DTF CAZ CAZ C 0 1 N N N -0.551 5.802 11.924 5.019 -1.485 0.321 CAZ DTF 29 DTF CAW CAW C 0 1 N N N 0.337 6.882 11.246 5.645 -1.203 -1.046 CAW DTF 30 DTF CAV CAV C 0 1 N N N -0.066 7.167 9.779 5.689 0.308 -1.285 CAV DTF 31 DTF CAX CAX C 0 1 N N N -0.292 5.896 8.932 4.267 0.871 -1.252 CAX DTF 32 DTF CBA CBA C 0 1 N N N -1.242 4.893 9.650 3.639 0.591 0.115 CBA DTF 33 DTF NBI NBI N 0 1 N N N 0.432 3.698 10.920 3.018 -1.172 1.699 NBI DTF 34 DTF CBK CBK C 0 1 N N N 1.066 3.001 11.862 2.636 -0.039 2.371 CBK DTF 35 DTF OAC OAC O 0 1 N N N 0.712 2.956 13.038 2.769 1.057 1.867 OAC DTF 36 DTF CBC CBC C 0 1 N N N 2.274 2.208 11.357 2.046 -0.187 3.749 CBC DTF 37 DTF CBS CBS C 0 1 N N R 1.961 0.765 10.855 0.623 0.374 3.760 CBS DTF 38 DTF CBO CBO C 0 1 Y N N 3.080 0.194 9.939 0.444 1.310 2.592 CBO DTF 39 DTF CAR CAR C 0 1 Y N N 2.754 -0.290 8.663 0.518 2.677 2.784 CAR DTF 40 DTF CAO CAO C 0 1 Y N N 3.732 -0.854 7.848 0.354 3.536 1.713 CAO DTF 41 DTF CAQ CAQ C 0 1 Y N N 4.419 0.132 10.360 0.210 0.802 1.328 CAQ DTF 42 DTF CAN CAN C 0 1 Y N N 5.394 -0.431 9.546 0.041 1.660 0.258 CAN DTF 43 DTF CBN CBN C 0 1 Y N N 5.052 -0.943 8.294 0.115 3.027 0.450 CBN DTF 44 DTF CBF CBF C 0 1 N N N 6.111 -1.644 7.441 -0.065 3.963 -0.717 CBF DTF 45 DTF PBW PBW P 0 1 N N N 7.647 -0.827 7.367 1.554 4.291 -1.488 PBW DTF 46 DTF OAG OAG O 0 1 N N N 8.337 -0.873 8.745 2.195 3.009 -1.853 OAG DTF 47 DTF OAH OAH O 0 1 N N N 7.508 0.654 6.944 1.347 5.184 -2.812 OAH DTF 48 DTF OAF OAF O 0 1 N N N 8.582 -1.563 6.310 2.493 5.084 -0.447 OAF DTF 49 DTF HAU1 1HAU H 0 0 N N N -3.494 -2.671 14.861 -5.308 0.231 1.882 HAU1 DTF 50 DTF HAL1 1HAL H 0 0 N N N -5.833 -3.281 14.359 -7.695 0.706 1.967 HAL1 DTF 51 DTF HAK1 1HAK H 0 0 N N N -6.446 -5.636 13.930 -9.016 0.898 -0.096 HAK1 DTF 52 DTF HAS1 1HAS H 0 0 N N N -4.716 -7.401 13.908 -7.971 0.617 -2.278 HAS1 DTF 53 DTF HAT1 1HAT H 0 0 N N N -2.381 -8.054 14.057 -5.936 0.168 -3.623 HAT1 DTF 54 DTF HAM1 1HAM H 0 0 N N N -0.022 -7.482 14.510 -3.548 -0.308 -3.708 HAM1 DTF 55 DTF HAP1 1HAP H 0 0 N N N 0.625 -5.168 15.055 -2.228 -0.500 -1.645 HAP1 DTF 56 DTF HBE1 1HBE H 0 0 N N N -1.424 -2.672 16.189 -3.408 0.446 1.642 HBE1 DTF 57 DTF HBE2 2HBE H 0 0 N N N 0.182 -3.005 15.685 -1.997 -0.025 0.664 HBE2 DTF 58 DTF HBT1 1HBT H 0 0 N N N -1.753 -2.148 13.474 -4.188 -1.941 1.579 HBT1 DTF 59 DTF HAY1 1HAY H 0 0 N N N 1.248 -1.897 13.988 -1.872 -2.723 2.829 HAY1 DTF 60 DTF HAY2 2HAY H 0 0 N N N 0.387 -2.828 12.785 -3.122 -1.709 3.588 HAY2 DTF 61 DTF HAI1 1HAI H 0 0 N N N -0.345 -0.473 11.701 -1.576 0.271 2.322 HAI1 DTF 62 DTF HAJ1 1HAJ H 0 0 N N N 2.546 -0.447 12.661 -0.204 -1.670 4.210 HAJ1 DTF 63 DTF HBB1 1HBB H 0 0 N N N -2.238 -0.687 15.531 -2.301 -3.602 0.928 HBB1 DTF 64 DTF HBB2 2HBB H 0 0 N N N -0.604 -0.074 15.417 -3.189 -2.812 -0.401 HBB2 DTF 65 DTF HAA HAA H 0 1 N N N -1.380 1.425 13.804 -0.857 -1.267 0.330 HAA DTF 66 DTF HA1 1HA H 0 1 N N N -4.042 2.156 12.579 0.415 -1.458 -2.457 HA1 DTF 67 DTF HB1 1HB H 0 1 N N N -5.136 0.826 11.002 2.329 -2.928 -2.769 HB1 DTF 68 DTF HB2 2HB H 0 1 N N N -4.215 1.948 10.055 0.851 -3.905 -2.943 HB2 DTF 69 DTF HAE HAE H 0 1 N N N -4.536 -1.410 10.869 3.085 -5.397 -2.286 HAE DTF 70 DTF HAD HAD H 0 1 N N N -3.307 -1.817 9.245 3.070 -5.819 -0.660 HAD DTF 71 DTF HAB HAB H 0 1 N N N -1.451 1.976 10.921 0.951 -1.062 0.147 HAB DTF 72 DTF HAZ1 1HAZ H 0 0 N N N -0.128 5.541 12.913 5.620 -1.015 1.100 HAZ1 DTF 73 DTF HAZ2 2HAZ H 0 0 N N N -1.516 6.287 12.166 4.984 -2.562 0.489 HAZ2 DTF 74 DTF HAW1 1HAW H 0 0 N N N 1.399 6.573 11.299 6.658 -1.604 -1.072 HAW1 DTF 75 DTF HAW2 2HAW H 0 0 N N N 0.276 7.819 11.831 5.047 -1.676 -1.824 HAW2 DTF 76 DTF HAV1 1HAV H 0 0 N N N 0.709 7.797 9.302 6.286 0.782 -0.506 HAV1 DTF 77 DTF HAV2 2HAV H 0 0 N N N -0.987 7.780 9.762 6.137 0.509 -2.258 HAV2 DTF 78 DTF HAX1 1HAX H 0 0 N N N -0.705 6.167 7.941 4.297 1.947 -1.424 HAX1 DTF 79 DTF HAX2 2HAX H 0 0 N N N 0.682 5.413 8.717 3.670 0.395 -2.030 HAX2 DTF 80 DTF HBA1 1HBA H 0 0 N N N -2.250 5.349 9.673 2.624 0.988 0.138 HBA1 DTF 81 DTF HBA2 2HBA H 0 0 N N N -1.371 3.990 9.019 4.234 1.069 0.893 HBA2 DTF 82 DTF HAC HAC H 0 1 N N N 0.845 3.699 9.977 2.916 -2.063 2.068 HAC DTF 83 DTF HBC1 1HBC H 0 0 N N N 2.763 2.778 10.543 2.023 -1.242 4.023 HBC1 DTF 84 DTF HBC2 2HBC H 0 0 N N N 3.033 2.186 12.159 2.658 0.360 4.467 HBC2 DTF 85 DTF HBS1 1HBS H 0 0 N N N 1.031 0.827 10.251 0.453 0.916 4.690 HBS1 DTF 86 DTF HAR1 1HAR H 0 0 N N N 1.725 -0.226 8.308 0.705 3.074 3.771 HAR1 DTF 87 DTF HAO1 1HAO H 0 0 N N N 3.467 -1.225 6.858 0.411 4.604 1.864 HAO1 DTF 88 DTF HAQ1 1HAQ H 0 0 N N N 4.696 0.531 11.336 0.152 -0.266 1.178 HAQ1 DTF 89 DTF HAN1 1HAN H 0 0 N N N 6.429 -0.473 9.886 -0.145 1.263 -0.729 HAN1 DTF 90 DTF HBF1 1HBF H 0 0 N N N 6.291 -2.667 7.814 -0.731 3.507 -1.450 HBF1 DTF 91 DTF HBF2 2HBF H 0 0 N N N 5.762 -1.783 6.403 -0.498 4.901 -0.368 HBF2 DTF 92 DTF HAH HAH H 0 1 N N N 8.346 1.099 6.903 2.225 5.335 -3.187 HAH DTF 93 DTF HAF HAF H 0 1 N N N 9.420 -1.117 6.269 2.040 5.911 -0.236 HAF DTF 94 # 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 DTF CBR CAU SING Y N 1 DTF CBR CBQ DOUB Y N 2 DTF CBR CBP SING Y N 3 DTF CAU CAL DOUB Y N 4 DTF CAU HAU1 SING N N 5 DTF CAL CAK SING Y N 6 DTF CAL HAL1 SING N N 7 DTF CAK CAS DOUB Y N 8 DTF CAK HAK1 SING N N 9 DTF CAS CBQ SING Y N 10 DTF CAS HAS1 SING N N 11 DTF CBQ CAT SING Y N 12 DTF CAT CAM DOUB Y N 13 DTF CAT HAT1 SING N N 14 DTF CAM CAP SING Y N 15 DTF CAM HAM1 SING N N 16 DTF CAP CBP DOUB Y N 17 DTF CAP HAP1 SING N N 18 DTF CBP CBE SING N N 19 DTF CBE CBT SING N N 20 DTF CBE HBE1 SING N N 21 DTF CBE HBE2 SING N N 22 DTF CBT CAY SING N N 23 DTF CBT CBB SING N N 24 DTF CBT HBT1 SING N N 25 DTF CAY CAI SING N N 26 DTF CAY HAY1 SING N N 27 DTF CAY HAY2 SING N N 28 DTF CAI CAJ DOUB N E 29 DTF CAI HAI1 SING N N 30 DTF CAJ CBS SING N N 31 DTF CAJ HAJ1 SING N N 32 DTF CBB NBG SING N N 33 DTF CBB HBB1 SING N N 34 DTF CBB HBB2 SING N N 35 DTF NBG C SING N N 36 DTF NBG HAA SING N N 37 DTF C O DOUB N N 38 DTF C CA SING N N 39 DTF CA CB SING N N 40 DTF CA N SING N N 41 DTF CA HA1 SING N N 42 DTF CB CG SING N N 43 DTF CB HB1 SING N N 44 DTF CB HB2 SING N N 45 DTF CG OD1 DOUB N N 46 DTF CG ND2 SING N N 47 DTF ND2 HAE SING N N 48 DTF ND2 HAD SING N N 49 DTF N CBM SING N N 50 DTF N HAB SING N N 51 DTF CBM OAE DOUB N N 52 DTF CBM CBV SING N N 53 DTF CBV CAZ SING N N 54 DTF CBV CBA SING N N 55 DTF CBV NBI SING N N 56 DTF CAZ CAW SING N N 57 DTF CAZ HAZ1 SING N N 58 DTF CAZ HAZ2 SING N N 59 DTF CAW CAV SING N N 60 DTF CAW HAW1 SING N N 61 DTF CAW HAW2 SING N N 62 DTF CAV CAX SING N N 63 DTF CAV HAV1 SING N N 64 DTF CAV HAV2 SING N N 65 DTF CAX CBA SING N N 66 DTF CAX HAX1 SING N N 67 DTF CAX HAX2 SING N N 68 DTF CBA HBA1 SING N N 69 DTF CBA HBA2 SING N N 70 DTF NBI CBK SING N N 71 DTF NBI HAC SING N N 72 DTF CBK OAC DOUB N N 73 DTF CBK CBC SING N N 74 DTF CBC CBS SING N N 75 DTF CBC HBC1 SING N N 76 DTF CBC HBC2 SING N N 77 DTF CBS CBO SING N N 78 DTF CBS HBS1 SING N N 79 DTF CBO CAR DOUB Y N 80 DTF CBO CAQ SING Y N 81 DTF CAR CAO SING Y N 82 DTF CAR HAR1 SING N N 83 DTF CAO CBN DOUB Y N 84 DTF CAO HAO1 SING N N 85 DTF CAQ CAN DOUB Y N 86 DTF CAQ HAQ1 SING N N 87 DTF CAN CBN SING Y N 88 DTF CAN HAN1 SING N N 89 DTF CBN CBF SING N N 90 DTF CBF PBW SING N N 91 DTF CBF HBF1 SING N N 92 DTF CBF HBF2 SING N N 93 DTF PBW OAG DOUB N N 94 DTF PBW OAH SING N N 95 DTF PBW OAF SING N N 96 DTF OAH HAH SING N N 97 DTF OAF HAF SING N N 98 # 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 DTF SMILES ACDLabs 10.04 "O=P(O)(O)Cc1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC(=O)C2)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5" DTF SMILES_CANONICAL CACTVS 3.341 "NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5" DTF SMILES CACTVS 3.341 "NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(=O)C[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5" DTF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C[C@@H]3C\C=C\[C@@H](CC(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O" DTF SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2CC3CC=CC(CC(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O" DTF InChI InChI 1.03 ;InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1 ; DTF InChIKey InChI 1.03 RHYFMOCFCFUTNH-GZNVFMSSSA-N # 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 DTF "SYSTEMATIC NAME" ACDLabs 10.04 "{4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]benzyl}phosphonic acid" DTF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(9S,13S,15E,17R)-9-(2-amino-2-oxo-ethyl)-13-(naphthalen-1-ylmethyl)-7,10,19-trioxo-8,11,20-triazaspiro[5.14]icos-15-en-17-yl]phenyl]methylphosphonic 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 DTF "Create component" 2005-03-28 RCSB DTF "Modify descriptor" 2011-06-04 RCSB #