data_PL5 # _chem_comp.id PL5 _chem_comp.name "(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N3 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-22 _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 419.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PL5 _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 3EI8 _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 PL5 OAI OAI O 0 1 N N N -31.985 55.853 29.226 -6.027 -2.593 -0.120 OAI PL5 1 PL5 PBB PBB P 0 1 N N N -32.770 55.894 27.867 -4.707 -2.135 0.680 PBB PL5 2 PL5 OAJ OAJ O 0 1 N N N -33.872 54.752 27.888 -5.124 -1.583 2.133 OAJ PL5 3 PL5 OAE OAE O 0 1 N N N -31.862 55.724 26.680 -3.796 -3.292 0.834 OAE PL5 4 PL5 OAS OAS O 0 1 N N N -33.501 57.321 27.798 -3.959 -0.970 -0.142 OAS PL5 5 PL5 CAP CAP C 0 1 N N N -32.793 58.506 27.378 -2.699 -0.423 0.254 CAP PL5 6 PL5 CAW CAW C 0 1 Y N N -33.724 59.720 27.341 -2.283 0.642 -0.727 CAW PL5 7 PL5 CAL CAL C 0 1 Y N N -34.754 59.725 26.387 -3.088 0.956 -1.803 CAL PL5 8 PL5 NAR NAR N 0 1 Y N N -35.606 60.740 26.273 -2.735 1.886 -2.669 NAR PL5 9 PL5 CAV CAV C 0 1 Y N N -35.521 61.801 27.084 -1.609 2.559 -2.555 CAV PL5 10 PL5 CAA CAA C 0 1 N N N -36.522 62.942 26.922 -1.263 3.610 -3.578 CAA PL5 11 PL5 CAX CAX C 0 1 Y N N -34.524 61.867 28.053 -0.737 2.312 -1.504 CAX PL5 12 PL5 OAH OAH O 0 1 N N N -34.458 62.954 28.852 0.423 3.009 -1.390 OAH PL5 13 PL5 CAY CAY C 0 1 Y N N -33.595 60.832 28.185 -1.077 1.332 -0.557 CAY PL5 14 PL5 CAK CAK C 0 1 N N N -32.619 60.912 29.199 -0.186 1.035 0.581 CAK PL5 15 PL5 NAQ NAQ N 0 1 N N N -32.108 62.091 29.536 0.924 1.683 0.721 NAQ PL5 16 PL5 CBA CBA C 0 1 N N S -31.241 62.340 30.704 1.808 1.388 1.851 CBA PL5 17 PL5 CAU CAU C 0 1 N N N -31.066 63.853 30.879 1.987 2.630 2.686 CAU PL5 18 PL5 OAG OAG O 0 1 N N N -31.676 64.611 30.089 1.433 3.656 2.370 OAG PL5 19 PL5 OAD OAD O 0 1 N N N -30.262 64.236 31.766 2.762 2.596 3.782 OAD PL5 20 PL5 CAO CAO C 0 1 N N N -29.888 61.583 30.667 3.169 0.925 1.327 CAO PL5 21 PL5 CAM CAM C 0 1 N N N -28.882 62.221 29.701 3.005 -0.402 0.584 CAM PL5 22 PL5 CB CB C 0 1 N N N -27.571 61.415 29.667 4.365 -0.865 0.060 CB PL5 23 PL5 CA CA C 0 1 N N S -27.749 60.056 28.973 4.201 -2.192 -0.683 CA PL5 24 PL5 C C C 0 1 N N N -28.377 60.298 27.599 5.517 -2.586 -1.304 C PL5 25 PL5 OXT OXT O 0 1 N N N -27.635 60.794 26.725 6.219 -3.406 -0.762 OXT PL5 26 PL5 O O O 0 1 N N N -29.591 60.021 27.475 5.908 -2.026 -2.460 O PL5 27 PL5 N N N 0 1 N N N -26.416 59.432 28.824 3.775 -3.233 0.262 N PL5 28 PL5 HOAI HOAI H 0 0 N N N -31.051 55.845 29.053 -6.528 -3.295 0.318 HOAI PL5 29 PL5 HOAJ HOAJ H 0 0 N N N -34.092 54.507 26.997 -5.721 -0.823 2.109 HOAJ PL5 30 PL5 HAP HAP H 0 1 N N N -31.976 58.704 28.088 -2.789 0.014 1.248 HAP PL5 31 PL5 HAPA HAPA H 0 0 N N N -32.397 58.337 26.366 -1.949 -1.214 0.271 HAPA PL5 32 PL5 HAL HAL H 0 1 N N N -34.858 58.878 25.725 -4.022 0.430 -1.938 HAL PL5 33 PL5 HAA HAA H 0 1 N N N -36.763 63.362 27.910 -1.661 4.573 -3.258 HAA PL5 34 PL5 HAAA HAAA H 0 0 N N N -36.084 63.726 26.287 -0.179 3.679 -3.676 HAAA PL5 35 PL5 HAAB HAAB H 0 0 N N N -37.440 62.560 26.453 -1.698 3.338 -4.540 HAAB PL5 36 PL5 HOAH HOAH H 0 0 N N N -34.443 62.679 29.761 0.345 3.820 -0.871 HOAH PL5 37 PL5 HAK HAK H 0 1 N N N -32.287 60.016 29.701 -0.461 0.275 1.298 HAK PL5 38 PL5 HBA HBA H 0 1 N N N -31.745 61.924 31.589 1.367 0.600 2.461 HBA PL5 39 PL5 HOAD HOAD H 0 0 N N N -30.191 65.183 31.742 2.847 3.417 4.285 HOAD PL5 40 PL5 HAO HAO H 0 1 N N N -29.455 61.595 31.678 3.570 1.676 0.646 HAO PL5 41 PL5 HAOA HAOA H 0 0 N N N -30.086 60.559 30.316 3.854 0.791 2.164 HAOA PL5 42 PL5 HAM HAM H 0 1 N N N -29.317 62.241 28.691 2.603 -1.152 1.265 HAM PL5 43 PL5 HAMA HAMA H 0 0 N N N -28.660 63.242 30.045 2.319 -0.268 -0.253 HAMA PL5 44 PL5 HB HB H 0 1 N N N -26.816 61.995 29.116 4.767 -0.114 -0.622 HB PL5 45 PL5 HBB HBB H 0 1 N N N -27.257 61.230 30.705 5.051 -0.999 0.897 HBB PL5 46 PL5 HA HA H 0 1 N N N -28.399 59.390 29.559 3.450 -2.081 -1.465 HA PL5 47 PL5 HO HO H 0 1 N N N -29.880 60.246 26.598 6.759 -2.311 -2.819 HO PL5 48 PL5 HN HN H 0 1 N N N -26.220 59.291 27.854 4.456 -3.355 0.997 HN PL5 49 PL5 HNA HNA H 0 1 N N N -25.721 60.032 29.221 2.865 -3.023 0.644 HNA PL5 50 # 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 PL5 PBB OAI SING N N 1 PL5 OAI HOAI SING N N 2 PL5 OAE PBB DOUB N N 3 PL5 OAS PBB SING N N 4 PL5 PBB OAJ SING N N 5 PL5 OAJ HOAJ SING N N 6 PL5 CAP OAS SING N N 7 PL5 CAW CAP SING N N 8 PL5 CAP HAP SING N N 9 PL5 CAP HAPA SING N N 10 PL5 CAL CAW DOUB Y N 11 PL5 CAW CAY SING Y N 12 PL5 NAR CAL SING Y N 13 PL5 CAL HAL SING N N 14 PL5 NAR CAV DOUB Y N 15 PL5 CAA CAV SING N N 16 PL5 CAV CAX SING Y N 17 PL5 CAA HAA SING N N 18 PL5 CAA HAAA SING N N 19 PL5 CAA HAAB SING N N 20 PL5 CAX CAY DOUB Y N 21 PL5 CAX OAH SING N N 22 PL5 OAH HOAH SING N N 23 PL5 CAY CAK SING N N 24 PL5 CAK NAQ DOUB N N 25 PL5 CAK HAK SING N N 26 PL5 NAQ CBA SING N N 27 PL5 CAO CBA SING N N 28 PL5 CBA CAU SING N N 29 PL5 CBA HBA SING N N 30 PL5 OAG CAU DOUB N N 31 PL5 CAU OAD SING N N 32 PL5 OAD HOAD SING N N 33 PL5 CAM CAO SING N N 34 PL5 CAO HAO SING N N 35 PL5 CAO HAOA SING N N 36 PL5 CB CAM SING N N 37 PL5 CAM HAM SING N N 38 PL5 CAM HAMA SING N N 39 PL5 CA CB SING N N 40 PL5 CB HB SING N N 41 PL5 CB HBB SING N N 42 PL5 C CA SING N N 43 PL5 N CA SING N N 44 PL5 CA HA SING N N 45 PL5 OXT C DOUB N N 46 PL5 O C SING N N 47 PL5 O HO SING N N 48 PL5 N HN SING N N 49 PL5 N HNA SING N N 50 # 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 PL5 SMILES ACDLabs 10.04 "O=C(O)C(N)CCCC(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O" PL5 SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O" PL5 SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCC[CH](N)C(O)=O)C(O)=O)c1O" PL5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O)O" PL5 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCC(C(=O)O)N)C(=O)O)O" PL5 InChI InChI 1.03 "InChI=1S/C15H22N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5-6,11-12,19H,2-4,7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-6+/t11-,12-/m0/s1" PL5 InChIKey InChI 1.03 VHNMKXLQZMEZSG-NTQSYZAISA-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 PL5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid" PL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]heptanedioic 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 PL5 "Create component" 2008-09-22 RCSB PL5 "Modify aromatic_flag" 2011-06-04 RCSB PL5 "Modify descriptor" 2011-06-04 RCSB #