data_PL4 # _chem_comp.id PL4 _chem_comp.name "(2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 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 421.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PL4 _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 3EI6 _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 PL4 CB CB C 0 1 N N N -39.445 54.521 -1.252 3.496 1.664 -0.472 CB PL4 1 PL4 CAA CAA C 0 1 N N N -36.391 63.219 1.427 -5.847 0.519 -1.973 CAA PL4 2 PL4 CBA CBA C 0 1 N N S -38.542 58.243 -2.205 0.070 2.750 0.910 CBA PL4 3 PL4 N N N 0 1 N N N -38.401 52.538 -0.243 4.497 -0.104 0.895 N PL4 4 PL4 OAI OAI O 0 1 N N N -32.424 55.712 -0.662 0.233 -3.838 2.206 OAI PL4 5 PL4 PBB PBB P 0 1 N N N -32.104 56.371 0.757 0.166 -3.893 0.729 PBB PL4 6 PL4 OAJ OAJ O 0 1 N N N -30.592 56.773 0.735 1.560 -3.379 0.109 OAJ PL4 7 PL4 OAE OAE O 0 1 N N N -32.363 55.478 1.921 -0.103 -5.409 0.260 OAE PL4 8 PL4 OAS OAS O 0 1 N N N -32.891 57.771 0.792 -1.032 -2.950 0.210 OAS PL4 9 PL4 CAP CAP C 0 1 N N N -34.251 57.804 1.170 -1.138 -1.567 0.552 CAP PL4 10 PL4 CAW CAW C 0 1 Y N N -34.854 59.211 1.154 -2.367 -0.982 -0.094 CAW PL4 11 PL4 CAK CAK C 0 1 Y N N -34.412 60.124 2.135 -3.187 -1.771 -0.878 CAK PL4 12 PL4 NAQ NAQ N 0 1 Y N N -34.889 61.376 2.202 -4.265 -1.270 -1.449 NAQ PL4 13 PL4 CAV CAV C 0 1 Y N N -35.829 61.797 1.329 -4.605 -0.005 -1.299 CAV PL4 14 PL4 CAX CAX C 0 1 Y N N -36.292 60.935 0.335 -3.832 0.850 -0.526 CAX PL4 15 PL4 OAH OAH O 0 1 N N N -37.215 61.341 -0.557 -4.187 2.153 -0.375 OAH PL4 16 PL4 CAY CAY C 0 1 Y N N -35.834 59.621 0.218 -2.691 0.352 0.095 CAY PL4 17 PL4 CAO CAO C 0 1 N N N -36.410 58.705 -0.933 -1.825 1.243 0.948 CAO PL4 18 PL4 NAR NAR N 0 1 N N N -37.906 58.630 -0.901 -0.795 1.872 0.110 NAR PL4 19 PL4 CAU CAU C 0 1 N N N -39.978 58.838 -2.316 -0.570 4.109 1.032 CAU PL4 20 PL4 OAG OAG O 0 1 N N N -40.256 59.763 -1.526 0.045 5.081 1.724 OAG PL4 21 PL4 OAD OAD O 0 1 N N N -40.789 58.359 -3.162 -1.636 4.325 0.506 OAD PL4 22 PL4 CAN CAN C 0 1 N N N -38.608 56.695 -2.311 1.431 2.887 0.225 CAN PL4 23 PL4 CAL CAL C 0 1 N N N -39.584 56.061 -1.298 2.134 1.528 0.213 CAL PL4 24 PL4 CA CA C 0 1 N N S -38.251 54.007 -0.431 4.199 0.306 -0.484 CA PL4 25 PL4 C C C 0 1 N N N -38.207 54.713 0.930 5.483 0.412 -1.265 C PL4 26 PL4 OXT OXT O 0 1 N N N -37.509 55.758 1.002 6.536 0.532 -0.684 OXT PL4 27 PL4 O O O 0 1 N N N -38.894 54.203 1.858 5.458 0.373 -2.607 O PL4 28 PL4 HB HB H 0 1 N N N -40.362 54.115 -0.801 3.354 2.010 -1.496 HB PL4 29 PL4 HBA HBA H 0 1 N N N -39.278 54.190 -2.288 4.106 2.385 0.073 HBA PL4 30 PL4 HAA HAA H 0 1 N N N -36.526 63.488 2.485 -6.701 0.397 -1.306 HAA PL4 31 PL4 HAAA HAAA H 0 0 N N N -35.690 63.923 0.956 -5.716 1.575 -2.207 HAAA PL4 32 PL4 HAAB HAAB H 0 0 N N N -37.361 63.266 0.911 -6.023 -0.038 -2.894 HAAB PL4 33 PL4 HBAA HBAA H 0 0 N N N -37.932 58.646 -3.027 0.204 2.322 1.903 HBAA PL4 34 PL4 HN HN H 0 1 N N N -38.435 52.089 -1.136 4.903 -1.027 0.918 HN PL4 35 PL4 HNA HNA H 0 1 N N N -37.622 52.187 0.277 5.098 0.568 1.349 HNA PL4 36 PL4 HOAJ HOAJ H 0 0 N N N -30.299 56.854 -0.165 1.588 -3.388 -0.858 HOAJ PL4 37 PL4 HOAE HOAE H 0 0 N N N -32.418 54.577 1.624 0.580 -6.034 0.538 HOAE PL4 38 PL4 HAP HAP H 0 1 N N N -34.818 57.180 0.464 -1.213 -1.465 1.635 HAP PL4 39 PL4 HAPA HAPA H 0 0 N N N -34.311 57.435 2.204 -0.253 -1.036 0.199 HAPA PL4 40 PL4 HAK HAK H 0 1 N N N -33.669 59.806 2.852 -2.942 -2.813 -1.026 HAK PL4 41 PL4 HOAH HOAH H 0 0 N N N -38.055 61.437 -0.123 -4.766 2.317 0.382 HOAH PL4 42 PL4 HAO HAO H 0 1 N N N -36.101 59.124 -1.902 -2.441 2.016 1.408 HAO PL4 43 PL4 HAOA HAOA H 0 0 N N N -36.016 57.688 -0.787 -1.347 0.648 1.726 HAOA PL4 44 PL4 HNAR HNAR H 0 0 N N N -38.252 59.534 -0.649 -1.212 2.377 -0.658 HNAR PL4 45 PL4 HOAG HOAG H 0 0 N N N -41.155 60.039 -1.664 -0.403 5.936 1.774 HOAG PL4 46 PL4 HAN HAN H 0 1 N N N -38.944 56.432 -3.325 1.289 3.232 -0.799 HAN PL4 47 PL4 HANA HANA H 0 0 N N N -37.603 56.306 -2.090 2.041 3.607 0.770 HANA PL4 48 PL4 HAL HAL H 0 1 N N N -40.613 56.313 -1.594 1.524 0.808 -0.332 HAL PL4 49 PL4 HALA HALA H 0 0 N N N -39.347 56.457 -0.299 2.276 1.183 1.237 HALA PL4 50 PL4 HA HA H 0 1 N N N -37.311 54.220 -0.962 3.550 -0.435 -0.951 HA PL4 51 PL4 HO HO H 0 1 N N N -38.810 54.732 2.643 6.307 0.445 -3.064 HO PL4 52 # 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 PL4 CAL CB SING N N 1 PL4 CB CA SING N N 2 PL4 CB HB SING N N 3 PL4 CB HBA SING N N 4 PL4 CAV CAA SING N N 5 PL4 CAA HAA SING N N 6 PL4 CAA HAAA SING N N 7 PL4 CAA HAAB SING N N 8 PL4 CAU CBA SING N N 9 PL4 CAN CBA SING N N 10 PL4 CBA NAR SING N N 11 PL4 CBA HBAA SING N N 12 PL4 CA N SING N N 13 PL4 N HN SING N N 14 PL4 N HNA SING N N 15 PL4 OAI PBB DOUB N N 16 PL4 OAJ PBB SING N N 17 PL4 PBB OAS SING N N 18 PL4 PBB OAE SING N N 19 PL4 OAJ HOAJ SING N N 20 PL4 OAE HOAE SING N N 21 PL4 OAS CAP SING N N 22 PL4 CAW CAP SING N N 23 PL4 CAP HAP SING N N 24 PL4 CAP HAPA SING N N 25 PL4 CAY CAW DOUB Y N 26 PL4 CAW CAK SING Y N 27 PL4 CAK NAQ DOUB Y N 28 PL4 CAK HAK SING N N 29 PL4 CAV NAQ SING Y N 30 PL4 CAX CAV DOUB Y N 31 PL4 OAH CAX SING N N 32 PL4 CAY CAX SING Y N 33 PL4 OAH HOAH SING N N 34 PL4 CAO CAY SING N N 35 PL4 CAO NAR SING N N 36 PL4 CAO HAO SING N N 37 PL4 CAO HAOA SING N N 38 PL4 NAR HNAR SING N N 39 PL4 OAD CAU DOUB N N 40 PL4 CAU OAG SING N N 41 PL4 OAG HOAG SING N N 42 PL4 CAN CAL SING N N 43 PL4 CAN HAN SING N N 44 PL4 CAN HANA SING N N 45 PL4 CAL HAL SING N N 46 PL4 CAL HALA SING N N 47 PL4 CA C SING N N 48 PL4 CA HA SING N N 49 PL4 C OXT DOUB N N 50 PL4 C O SING N N 51 PL4 O HO SING N N 52 # 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 PL4 SMILES ACDLabs 10.04 "O=C(O)C(N)CCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O" PL4 SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O" PL4 SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC[CH](N)C(O)=O)C(O)=O)c1O" PL4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O)O" PL4 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCC(C(=O)O)N)C(=O)O)O" PL4 InChI InChI 1.03 "InChI=1S/C15H24N3O9P/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/h5,11-12,18-19H,2-4,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/t11-,12-/m0/s1" PL4 InChIKey InChI 1.03 AEPLLCAFHXWECU-RYUDHWBXSA-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 PL4 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid" PL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]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 PL4 "Create component" 2008-09-22 RCSB PL4 "Modify aromatic_flag" 2011-06-04 RCSB PL4 "Modify descriptor" 2011-06-04 RCSB #