data_PL6 # _chem_comp.id PL6 _chem_comp.name "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N2 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 376.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PL6 _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 3EI9 _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 PL6 OAE OAE O 0 1 N N N 64.392 0.275 -29.123 -4.091 -2.720 -0.605 OAE PL6 1 PL6 PAY PAY P 0 1 N N N 64.824 -0.339 -27.741 -4.609 -1.543 0.127 PAY PL6 2 PL6 OAI OAI O 0 1 N N N 64.401 -1.848 -27.752 -6.087 -1.186 -0.405 OAI PL6 3 PL6 OAD OAD O 0 1 N N N 64.225 0.394 -26.579 -4.672 -1.875 1.702 OAD PL6 4 PL6 OAQ OAQ O 0 1 N N N 66.439 -0.220 -27.702 -3.633 -0.286 -0.117 OAQ PL6 5 PL6 CAN CAN C 0 1 N N N 67.121 0.834 -26.958 -2.230 -0.326 0.153 CAN PL6 6 PL6 CAU CAU C 0 1 Y N N 68.641 0.628 -27.009 -1.616 1.008 -0.184 CAU PL6 7 PL6 CAK CAK C 0 1 Y N N 69.195 -0.226 -26.050 -2.397 2.035 -0.673 CAK PL6 8 PL6 NAO NAO N 0 1 Y N N 70.498 -0.482 -26.001 -1.872 3.207 -0.972 NAO PL6 9 PL6 CAT CAT C 0 1 Y N N 71.351 0.071 -26.879 -0.587 3.458 -0.822 CAT PL6 10 PL6 CAA CAA C 0 1 N N N 72.843 -0.243 -26.777 -0.048 4.819 -1.181 CAA PL6 11 PL6 CAV CAV C 0 1 Y N N 70.874 0.934 -27.860 0.275 2.486 -0.336 CAV PL6 12 PL6 OAH OAH O 0 1 N N N 71.755 1.489 -28.733 1.597 2.750 -0.182 OAH PL6 13 PL6 CAW CAW C 0 1 Y N N 69.511 1.229 -27.932 -0.245 1.225 -0.000 CAW PL6 14 PL6 CAJ CAJ C 0 1 N N N 69.072 2.083 -28.952 0.628 0.159 0.527 CAJ PL6 15 PL6 N N N 0 1 N N N 69.796 3.158 -29.242 1.892 0.379 0.689 N PL6 16 PL6 CA CA C 0 1 N N S 69.476 4.086 -30.344 2.759 -0.679 1.212 CA PL6 17 PL6 C C C 0 1 N N N 70.710 4.985 -30.609 3.400 -0.216 2.495 C PL6 18 PL6 OXT OXT O 0 1 N N N 71.735 4.785 -29.919 4.240 -1.027 3.157 OXT PL6 19 PL6 O O O 0 1 N N N 70.626 5.871 -31.487 3.157 0.885 2.928 O PL6 20 PL6 CB CB C 0 1 N N N 68.151 4.871 -30.115 3.847 -1.000 0.186 CB PL6 21 PL6 CG CG C 0 1 N N N 68.221 5.878 -28.959 3.205 -1.588 -1.072 CG PL6 22 PL6 CD CD C 0 1 N N N 67.487 5.456 -27.661 4.277 -1.904 -2.083 CD PL6 23 PL6 OE2 OE2 O 0 1 N N N 67.369 6.336 -26.767 3.944 -2.432 -3.271 OE2 PL6 24 PL6 OE1 OE1 O 0 1 N N N 67.063 4.281 -27.560 5.436 -1.683 -1.824 OE1 PL6 25 PL6 HOAI HOAI H 0 0 N N N 64.315 -2.147 -28.650 -6.729 -1.900 -0.289 HOAI PL6 26 PL6 HOAD HOAD H 0 0 N N N 64.098 -0.208 -25.855 -5.003 -1.147 2.244 HOAD PL6 27 PL6 HAN HAN H 0 1 N N N 66.874 1.809 -27.404 -2.070 -0.543 1.209 HAN PL6 28 PL6 HANA HANA H 0 0 N N N 66.791 0.801 -25.909 -1.766 -1.104 -0.453 HANA PL6 29 PL6 HAK HAK H 0 1 N N N 68.543 -0.692 -25.326 -3.456 1.876 -0.814 HAK PL6 30 PL6 HAA HAA H 0 1 N N N 73.272 -0.318 -27.787 -0.093 5.470 -0.309 HAA PL6 31 PL6 HAAA HAAA H 0 0 N N N 73.350 0.561 -26.223 0.987 4.724 -1.510 HAAA PL6 32 PL6 HAAB HAAB H 0 0 N N N 72.981 -1.197 -26.248 -0.647 5.246 -1.985 HAAB PL6 33 PL6 HOAH HOAH H 0 0 N N N 71.330 1.619 -29.573 1.829 3.105 0.687 HOAH PL6 34 PL6 HAJ HAJ H 0 1 N N N 68.161 1.871 -29.493 0.212 -0.806 0.776 HAJ PL6 35 PL6 HA HA H 0 1 N N N 69.271 3.510 -31.258 2.166 -1.573 1.404 HA PL6 36 PL6 HOXT HOXT H 0 0 N N N 72.412 5.402 -30.171 4.626 -0.686 3.975 HOXT PL6 37 PL6 HB HB H 0 1 N N N 67.919 5.425 -31.037 4.384 -0.087 -0.073 HB PL6 38 PL6 HBA HBA H 0 1 N N N 67.379 4.132 -29.854 4.544 -1.724 0.609 HBA PL6 39 PL6 HG HG H 0 1 N N N 69.282 6.020 -28.708 2.668 -2.501 -0.814 HG PL6 40 PL6 HGA HGA H 0 1 N N N 67.714 6.787 -29.315 2.508 -0.865 -1.496 HGA PL6 41 PL6 HOE2 HOE2 H 0 0 N N N 66.914 5.968 -26.018 4.666 -2.618 -3.887 HOE2 PL6 42 # 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 PL6 OAE PAY DOUB N N 1 PL6 OAI PAY SING N N 2 PL6 PAY OAQ SING N N 3 PL6 PAY OAD SING N N 4 PL6 OAI HOAI SING N N 5 PL6 OAD HOAD SING N N 6 PL6 OAQ CAN SING N N 7 PL6 CAU CAN SING N N 8 PL6 CAN HAN SING N N 9 PL6 CAN HANA SING N N 10 PL6 CAW CAU DOUB Y N 11 PL6 CAU CAK SING Y N 12 PL6 CAK NAO DOUB Y N 13 PL6 CAK HAK SING N N 14 PL6 CAT NAO SING Y N 15 PL6 CAV CAT DOUB Y N 16 PL6 CAT CAA SING N N 17 PL6 CAA HAA SING N N 18 PL6 CAA HAAA SING N N 19 PL6 CAA HAAB SING N N 20 PL6 OAH CAV SING N N 21 PL6 CAW CAV SING Y N 22 PL6 OAH HOAH SING N N 23 PL6 CAJ CAW SING N N 24 PL6 N CAJ DOUB N N 25 PL6 CAJ HAJ SING N N 26 PL6 CA N SING N N 27 PL6 C CA SING N N 28 PL6 CA CB SING N N 29 PL6 CA HA SING N N 30 PL6 O C DOUB N N 31 PL6 C OXT SING N N 32 PL6 OXT HOXT SING N N 33 PL6 CB CG SING N N 34 PL6 CB HB SING N N 35 PL6 CB HBA SING N N 36 PL6 CG CD SING N N 37 PL6 CG HG SING N N 38 PL6 CG HGA SING N N 39 PL6 CD OE1 DOUB N N 40 PL6 CD OE2 SING N N 41 PL6 OE2 HOE2 SING N N 42 # 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 PL6 SMILES ACDLabs 10.04 "O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O" PL6 SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC(O)=O)C(O)=O)c1O" PL6 SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCC(O)=O)C(O)=O)c1O" PL6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](CCC(=O)O)C(=O)O)O" PL6 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCC(=O)O)C(=O)O)O" PL6 InChI InChI 1.03 "InChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4-5,10,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/b15-5+/t10-/m0/s1" PL6 InChIKey InChI 1.03 ZZRWFCMLYWHYGX-XSFFOXFNSA-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 PL6 "SYSTEMATIC NAME" ACDLabs 10.04 "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid" PL6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]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 PL6 "Create component" 2008-09-22 RCSB PL6 "Modify aromatic_flag" 2011-06-04 RCSB PL6 "Modify descriptor" 2011-06-04 RCSB #