data_OKD # _chem_comp.id OKD _chem_comp.name "N-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]PENTYL}CARBAMOYL)-L-GLUTAMIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H41 N5 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-14 _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 591.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OKD _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 2XEJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 OKD CAA CAA C 0 1 N N N 28.536 62.246 40.769 14.029 -3.014 0.868 CAA OKD 1 OKD OBC OBC O 0 1 N N N 29.031 61.888 39.461 12.753 -3.257 0.272 OBC OKD 2 OKD CAL CAL C 0 1 N N N 28.560 60.567 39.097 12.425 -2.354 -0.786 CAL OKD 3 OKD CAM CAM C 0 1 N N N 29.712 59.738 38.507 11.046 -2.705 -1.347 CAM OKD 4 OKD OBD OBD O 0 1 N N N 29.325 58.353 38.302 10.053 -2.487 -0.343 OBD OKD 5 OKD CAN CAN C 0 1 N N N 29.996 57.464 39.229 8.722 -2.787 -0.766 CAN OKD 6 OKD CAO CAO C 0 1 N N N 29.111 57.017 40.413 7.748 -2.518 0.383 CAO OKD 7 OKD OBE OBE O 0 1 N N N 27.664 57.030 40.168 7.743 -1.122 0.686 OBE OKD 8 OKD CAP CAP C 0 1 N N N 27.175 55.677 40.009 6.861 -0.761 1.752 CAP OKD 9 OKD CAQ CAQ C 0 1 N N N 26.595 55.078 41.295 6.937 0.748 1.988 CAQ OKD 10 OKD OBF OBF O 0 1 N N N 26.517 53.657 41.079 6.441 1.436 0.838 OBF OKD 11 OKD CAR CAR C 0 1 N N N 25.277 53.205 41.772 6.468 2.860 0.956 CAR OKD 12 OKD CAS CAS C 0 1 N N N 25.613 51.730 41.426 5.918 3.489 -0.326 CAS OKD 13 OKD OBG OBG O 0 1 N N N 25.283 51.283 40.031 4.537 3.147 -0.468 OBG OKD 14 OKD CAX CAX C 0 1 N N N 25.946 49.975 39.596 3.923 3.687 -1.640 CAX OKD 15 OKD CBL CBL C 0 1 Y N N 25.511 48.657 39.951 2.477 3.267 -1.689 CBL OKD 16 OKD CAI CAI C 0 1 Y N N 25.076 48.300 41.166 1.826 2.499 -0.784 CAI OKD 17 OKD NAY NAY N 0 1 Y N N 25.463 47.554 39.175 1.582 3.584 -2.632 NAY OKD 18 OKD NAZ NAZ N 0 1 Y N N 25.030 46.610 39.878 0.454 3.044 -2.333 NAZ OKD 19 OKD NBO NBO N 0 1 Y N N 24.778 47.003 41.038 0.555 2.384 -1.233 NBO OKD 20 OKD CAW CAW C 0 1 N N N 24.273 46.194 42.192 -0.523 1.639 -0.577 CAW OKD 21 OKD CAK CAK C 0 1 N N N 22.850 45.719 41.993 -1.719 2.565 -0.350 CAK OKD 22 OKD CAJ CAJ C 0 1 N N N 22.233 45.274 43.360 -2.844 1.787 0.336 CAJ OKD 23 OKD CB CB C 0 1 N N N 20.729 45.643 43.301 -4.040 2.714 0.563 CB OKD 24 OKD CA CA C 0 1 N N S 19.866 44.950 44.380 -5.165 1.936 1.248 CA OKD 25 OKD C C C 0 1 N N N 20.124 45.653 45.732 -6.294 2.876 1.582 C OKD 26 OKD OXT OXT O 0 1 N Y N 20.780 44.982 46.561 -6.079 3.920 2.398 OXT OKD 27 OKD O O O 0 1 N N N 19.535 46.726 45.951 -7.394 2.690 1.117 O OKD 28 OKD N N N 0 1 N N N 18.511 45.228 43.904 -5.653 0.888 0.347 N OKD 29 OKD CBK CBK C 0 1 N N N 17.882 44.480 43.019 -6.247 -0.212 0.852 CBK OKD 30 OKD OAE OAE O 0 1 N N N 18.354 43.441 42.570 -6.378 -0.334 2.055 OAE OKD 31 OKD NBB NBB N 0 1 N N N 16.627 44.818 42.721 -6.695 -1.176 0.024 NBB OKD 32 OKD CBN CBN C 0 1 N N S 16.008 44.238 41.547 -7.340 -2.371 0.573 CBN OKD 33 OKD CBJ CBJ C 0 1 N N N 16.994 44.460 40.368 -6.288 -3.383 0.947 CBJ OKD 34 OKD OAH OAH O 0 1 N N N 16.850 43.686 39.398 -5.120 -3.132 0.773 OAH OKD 35 OKD OAD OAD O 0 1 N N N 17.888 45.362 40.430 -6.650 -4.563 1.473 OAD OKD 36 OKD CAV CAV C 0 1 N N N 14.691 44.980 41.124 -8.276 -2.973 -0.477 CAV OKD 37 OKD CAT CAT C 0 1 N N N 14.882 46.538 41.142 -9.416 -1.993 -0.766 CAT OKD 38 OKD CBH CBH C 0 1 N N N 13.756 47.339 40.428 -10.338 -2.586 -1.801 CBH OKD 39 OKD OAF OAF O 0 1 N N N 13.705 48.565 40.657 -10.107 -3.679 -2.260 OAF OKD 40 OKD OAB OAB O 0 1 N N N 12.943 46.719 39.706 -11.415 -1.899 -2.211 OAB OKD 41 OKD HAA1 HAA1 H 0 0 N N N 29.380 62.337 41.469 14.049 -2.008 1.286 HAA1 OKD 42 OKD HAA2 HAA2 H 0 0 N N N 28.004 63.207 40.709 14.203 -3.741 1.662 HAA2 OKD 43 OKD HAA3 HAA3 H 0 0 N N N 27.847 61.467 41.126 14.807 -3.109 0.112 HAA3 OKD 44 OKD HAL1 HAL1 H 0 0 N N N 28.171 60.061 39.993 12.412 -1.334 -0.402 HAL1 OKD 45 OKD HAL2 HAL2 H 0 0 N N N 27.764 60.664 38.344 13.170 -2.435 -1.577 HAL2 OKD 46 OKD HAM1 HAM1 H 0 0 N N N 30.000 60.172 37.538 10.833 -2.075 -2.211 HAM1 OKD 47 OKD HAM2 HAM2 H 0 0 N N N 30.552 59.760 39.217 11.032 -3.752 -1.650 HAM2 OKD 48 OKD HAN1 HAN1 H 0 0 N N N 30.306 56.565 38.676 8.461 -2.158 -1.618 HAN1 OKD 49 OKD HAN2 HAN2 H 0 0 N N N 30.846 58.020 39.652 8.660 -3.835 -1.057 HAN2 OKD 50 OKD HAO1 HAO1 H 0 0 N N N 29.393 55.984 40.664 6.745 -2.830 0.090 HAO1 OKD 51 OKD HAO2 HAO2 H 0 0 N N N 29.289 57.747 41.217 8.061 -3.080 1.263 HAO2 OKD 52 OKD HAP1 HAP1 H 0 0 N N N 26.380 55.688 39.248 5.840 -1.037 1.487 HAP1 OKD 53 OKD HAP2 HAP2 H 0 0 N N N 28.034 55.054 39.719 7.156 -1.287 2.660 HAP2 OKD 54 OKD HAQ1 HAQ1 H 0 0 N N N 27.245 55.303 42.153 6.334 1.011 2.857 HAQ1 OKD 55 OKD HAQ2 HAQ2 H 0 0 N N N 25.605 55.502 41.521 7.973 1.037 2.165 HAQ2 OKD 56 OKD HAR1 HAR1 H 0 0 N N N 25.195 53.451 42.841 5.855 3.166 1.804 HAR1 OKD 57 OKD HAR2 HAR2 H 0 0 N N N 24.302 53.629 41.488 7.495 3.192 1.112 HAR2 OKD 58 OKD HAS1 HAS1 H 0 0 N N N 26.697 51.601 41.562 6.020 4.572 -0.272 HAS1 OKD 59 OKD HAS2 HAS2 H 0 0 N N N 24.986 51.118 42.091 6.475 3.113 -1.183 HAS2 OKD 60 OKD HAX1 HAX1 H 0 0 N N N 25.891 49.994 38.498 3.984 4.775 -1.614 HAX1 OKD 61 OKD HAX2 HAX2 H 0 0 N N N 26.891 50.033 40.156 4.440 3.316 -2.525 HAX2 OKD 62 OKD HAI HAI H 0 1 N N N 24.986 48.918 42.047 2.238 2.065 0.115 HAI OKD 63 OKD HAW1 HAW1 H 0 0 N N N 24.921 45.312 42.308 -0.825 0.804 -1.210 HAW1 OKD 64 OKD HAW2 HAW2 H 0 0 N N N 24.289 46.838 43.084 -0.170 1.258 0.382 HAW2 OKD 65 OKD HAK1 HAK1 H 0 0 N N N 22.249 46.540 41.574 -1.417 3.400 0.283 HAK1 OKD 66 OKD HAK2 HAK2 H 0 0 N N N 22.850 44.862 41.303 -2.071 2.945 -1.308 HAK2 OKD 67 OKD HAJ1 HAJ1 H 0 0 N N N 22.359 44.191 43.506 -3.146 0.953 -0.297 HAJ1 OKD 68 OKD HAJ2 HAJ2 H 0 0 N N N 22.732 45.774 44.203 -2.491 1.407 1.294 HAJ2 OKD 69 OKD HB1C HB1C H 0 0 N N N 20.641 46.730 43.443 -3.738 3.549 1.196 HB1C OKD 70 OKD HB2C HB2C H 0 0 N N N 20.354 45.302 42.325 -4.392 3.094 -0.396 HB2C OKD 71 OKD HA HA H 0 1 N N N 20.063 43.878 44.526 -4.787 1.481 2.164 HA OKD 72 OKD H H H 0 1 N N N 18.036 46.029 44.270 -5.548 0.985 -0.612 H OKD 73 OKD HXT HXT H 0 1 N Y N 20.765 45.418 47.405 -6.834 4.495 2.583 HXT OKD 74 OKD HBB HBB H 0 1 N N N 16.122 45.460 43.298 -6.590 -1.078 -0.935 HBB OKD 75 OKD HBN HBN H 0 1 N N N 15.777 43.187 41.773 -7.915 -2.099 1.458 HBN OKD 76 OKD HAV1 HAV1 H 0 0 N N N 14.418 44.667 40.105 -7.719 -3.162 -1.395 HAV1 OKD 77 OKD HAV2 HAV2 H 0 0 N N N 13.899 44.718 41.841 -8.689 -3.909 -0.103 HAV2 OKD 78 OKD HAD HAD H 0 1 N N N 18.410 45.346 39.637 -5.940 -5.180 1.698 HAD OKD 79 OKD HAT1 HAT1 H 0 0 N N N 14.909 46.861 42.193 -9.973 -1.804 0.151 HAT1 OKD 80 OKD HAT2 HAT2 H 0 0 N N N 15.812 46.746 40.593 -9.004 -1.056 -1.141 HAT2 OKD 81 OKD HAB HAB H 0 1 N N N 12.294 47.324 39.368 -11.977 -2.320 -2.876 HAB OKD 82 # 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 OKD CAA OBC SING N N 1 OKD OBC CAL SING N N 2 OKD CAL CAM SING N N 3 OKD CAM OBD SING N N 4 OKD OBD CAN SING N N 5 OKD CAN CAO SING N N 6 OKD CAO OBE SING N N 7 OKD OBE CAP SING N N 8 OKD CAP CAQ SING N N 9 OKD CAQ OBF SING N N 10 OKD OBF CAR SING N N 11 OKD CAR CAS SING N N 12 OKD CAS OBG SING N N 13 OKD OBG CAX SING N N 14 OKD CAX CBL SING N N 15 OKD CBL CAI DOUB Y N 16 OKD CBL NAY SING Y N 17 OKD CAI NBO SING Y N 18 OKD NAY NAZ DOUB Y N 19 OKD NAZ NBO SING Y N 20 OKD NBO CAW SING N N 21 OKD CAW CAK SING N N 22 OKD CAK CAJ SING N N 23 OKD CAJ CB SING N N 24 OKD CB CA SING N N 25 OKD CA C SING N N 26 OKD CA N SING N N 27 OKD C OXT SING N N 28 OKD C O DOUB N N 29 OKD N CBK SING N N 30 OKD CBK OAE DOUB N N 31 OKD CBK NBB SING N N 32 OKD NBB CBN SING N N 33 OKD CBN CBJ SING N N 34 OKD CBN CAV SING N N 35 OKD CBJ OAH DOUB N N 36 OKD CBJ OAD SING N N 37 OKD CAV CAT SING N N 38 OKD CAT CBH SING N N 39 OKD CBH OAF DOUB N N 40 OKD CBH OAB SING N N 41 OKD CAA HAA1 SING N N 42 OKD CAA HAA2 SING N N 43 OKD CAA HAA3 SING N N 44 OKD CAL HAL1 SING N N 45 OKD CAL HAL2 SING N N 46 OKD CAM HAM1 SING N N 47 OKD CAM HAM2 SING N N 48 OKD CAN HAN1 SING N N 49 OKD CAN HAN2 SING N N 50 OKD CAO HAO1 SING N N 51 OKD CAO HAO2 SING N N 52 OKD CAP HAP1 SING N N 53 OKD CAP HAP2 SING N N 54 OKD CAQ HAQ1 SING N N 55 OKD CAQ HAQ2 SING N N 56 OKD CAR HAR1 SING N N 57 OKD CAR HAR2 SING N N 58 OKD CAS HAS1 SING N N 59 OKD CAS HAS2 SING N N 60 OKD CAX HAX1 SING N N 61 OKD CAX HAX2 SING N N 62 OKD CAI HAI SING N N 63 OKD CAW HAW1 SING N N 64 OKD CAW HAW2 SING N N 65 OKD CAK HAK1 SING N N 66 OKD CAK HAK2 SING N N 67 OKD CAJ HAJ1 SING N N 68 OKD CAJ HAJ2 SING N N 69 OKD CB HB1C SING N N 70 OKD CB HB2C SING N N 71 OKD CA HA SING N N 72 OKD N H SING N N 73 OKD OXT HXT SING N N 74 OKD NBB HBB SING N N 75 OKD CBN HBN SING N N 76 OKD CAV HAV1 SING N N 77 OKD CAV HAV2 SING N N 78 OKD OAD HAD SING N N 79 OKD CAT HAT1 SING N N 80 OKD CAT HAT2 SING N N 81 OKD OAB HAB SING N N 82 # 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 OKD SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCOC)CCC(=O)O" OKD SMILES_CANONICAL CACTVS 3.352 "COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nn1" OKD SMILES CACTVS 3.352 "COCCOCCOCCOCCOCc1cn(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nn1" OKD SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COCCOCCOCCOCCOCc1cn(nn1)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O" OKD SMILES "OpenEye OEToolkits" 1.6.1 "COCCOCCOCCOCCOCc1cn(nn1)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O" OKD InChI InChI 1.03 "InChI=1S/C24H41N5O12/c1-37-8-9-38-10-11-39-12-13-40-14-15-41-17-18-16-29(28-27-18)7-3-2-4-19(22(32)33)25-24(36)26-20(23(34)35)5-6-21(30)31/h16,19-20H,2-15,17H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H2,25,26,36)/t19-,20-/m0/s1" OKD InChIKey InChI 1.03 USQOBCXXBZGYAH-PMACEKPBSA-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 OKD "SYSTEMATIC NAME" ACDLabs 10.04 "N-({(1S)-1-carboxy-5-[4-(2,5,8,11,14-pentaoxapentadec-1-yl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid" OKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-[[(2S)-1-hydroxy-6-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-oxo-hexan-2-yl]carbamoylamino]pentanedioic 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 OKD "Create component" 2010-05-14 EBI OKD "Modify aromatic_flag" 2011-06-04 RCSB OKD "Modify descriptor" 2011-06-04 RCSB #