data_CBA # _chem_comp.id CBA _chem_comp.name "N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N2 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 396.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CBA _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 1IVR _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 CBA N1 N1 N 0 1 Y N N 43.725 15.963 45.150 3.183 0.515 2.920 N1 CBA 1 CBA C2 C2 C 0 1 Y N N 44.990 15.541 45.546 3.799 0.280 1.778 C2 CBA 2 CBA C2A C2A C 0 1 N N N 45.760 15.984 46.790 5.293 0.455 1.687 C2A CBA 3 CBA C3 C3 C 0 1 Y N N 45.652 14.574 44.782 3.085 -0.119 0.659 C3 CBA 4 CBA O3 O3 O 0 1 N N N 46.871 14.281 45.421 3.724 -0.359 -0.516 O3 CBA 5 CBA C4 C4 C 0 1 Y N N 45.166 14.025 43.593 1.707 -0.282 0.758 C4 CBA 6 CBA C4A C4A C 0 1 N N N 46.000 13.025 42.794 0.893 -0.721 -0.431 C4A CBA 7 CBA C5 C5 C 0 1 Y N N 43.879 14.421 43.192 1.100 -0.025 1.977 C5 CBA 8 CBA C5A C5A C 0 1 N N N 43.220 13.946 41.888 -0.390 -0.180 2.134 C5A CBA 9 CBA C6 C6 C 0 1 Y N N 43.187 15.394 43.966 1.878 0.376 3.047 C6 CBA 10 CBA P P P 0 1 N N N 42.312 11.977 40.541 -2.360 -0.044 3.571 P CBA 11 CBA O1P O1P O 0 1 N N N 41.033 11.241 41.154 -2.713 -1.445 3.250 O1P CBA 12 CBA O2P O2P O 0 1 N N N 42.971 10.936 39.757 -2.852 0.304 5.064 O2P CBA 13 CBA O3P O3P O 0 1 N N N 41.665 13.070 39.670 -3.079 0.944 2.524 O3P CBA 14 CBA O4P O4P O 0 1 N N N 43.339 12.649 41.506 -0.763 0.142 3.475 O4P CBA 15 CBA N N N 0 1 N N N 47.460 13.487 42.889 0.452 0.459 -1.185 N CBA 16 CBA CA CA C 0 1 N N R 48.494 12.549 42.209 -0.436 -0.026 -2.248 CA CBA 17 CBA OA OA O 0 1 N N N 48.343 11.137 42.551 -1.598 -0.620 -1.664 OA CBA 18 CBA CB CB C 0 1 N N R 48.179 12.390 40.687 -0.855 1.144 -3.139 CB CBA 19 CBA OB OB O 0 1 N N N 47.056 11.467 40.770 0.299 1.700 -3.770 OB CBA 20 CBA C C C 0 1 N N N 49.910 13.029 42.449 0.288 -1.054 -3.079 C CBA 21 CBA O O O 0 1 N N N 50.039 14.142 43.020 -0.214 -2.134 -3.277 O CBA 22 CBA OT OT O 0 1 N N N 50.946 12.352 42.092 1.493 -0.768 -3.597 OT CBA 23 CBA CG CG C 0 1 N N N 47.978 13.682 39.888 -1.818 0.657 -4.191 CG CBA 24 CBA OD1 OD1 O 0 1 N N N 46.883 13.462 39.246 -1.542 0.773 -5.362 OD1 CBA 25 CBA OD2 OD2 O 0 1 N N N 48.768 14.726 39.907 -2.981 0.094 -3.828 OD2 CBA 26 CBA H2A1 1H2A H 0 0 N N N 46.773 15.645 47.107 5.785 -0.484 1.938 H2A1 CBA 27 CBA H2A2 2H2A H 0 0 N N N 45.806 17.097 46.743 5.563 0.747 0.672 H2A2 CBA 28 CBA H2A3 3H2A H 0 0 N N N 45.085 15.789 47.656 5.612 1.229 2.385 H2A3 CBA 29 CBA HO3 HO3 H 0 1 N N N 47.320 13.624 44.902 3.734 0.475 -1.004 HO3 CBA 30 CBA H4A1 1H4A H 0 0 N N N 45.851 11.969 43.120 1.503 -1.355 -1.074 H4A1 CBA 31 CBA H4A2 2H4A H 0 0 N N N 45.646 12.898 41.743 0.022 -1.280 -0.089 H4A2 CBA 32 CBA H5A1 1H5A H 0 0 N N N 42.136 14.206 41.923 -0.900 0.490 1.443 H5A1 CBA 33 CBA H5A2 2H5A H 0 0 N N N 43.576 14.594 41.054 -0.673 -1.210 1.916 H5A2 CBA 34 CBA H6 H6 H 0 1 N N N 42.188 15.722 43.633 1.411 0.577 4.000 H6 CBA 35 CBA HOP2 2HOP H 0 0 N N N 43.731 11.373 39.392 -3.811 0.180 5.078 HOP2 CBA 36 CBA HOP3 3HOP H 0 0 N N N 42.425 13.507 39.305 -2.824 1.844 2.768 HOP3 CBA 37 CBA HN HN H 0 1 N N N 47.716 13.644 43.863 -0.118 1.007 -0.558 HN CBA 38 CBA HOA HOA H 0 1 N N N 48.975 10.563 42.135 -2.032 0.069 -1.143 HOA CBA 39 CBA HB HB H 0 1 N N N 49.027 12.013 40.069 -1.339 1.909 -2.530 HB CBA 40 CBA HOB HOB H 0 1 N N N 46.864 11.370 39.844 0.696 0.993 -4.298 HOB CBA 41 CBA HOT HOT H 0 1 N N N 51.834 12.653 42.242 1.958 -1.428 -4.130 HOT CBA 42 CBA HOD2 2HOD H 0 0 N N N 48.643 15.527 39.411 -3.598 -0.218 -4.503 HOD2 CBA 43 # 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 CBA N1 C2 DOUB Y N 1 CBA N1 C6 SING Y N 2 CBA C2 C2A SING N N 3 CBA C2 C3 SING Y N 4 CBA C2A H2A1 SING N N 5 CBA C2A H2A2 SING N N 6 CBA C2A H2A3 SING N N 7 CBA C3 O3 SING N N 8 CBA C3 C4 DOUB Y N 9 CBA O3 HO3 SING N N 10 CBA C4 C4A SING N N 11 CBA C4 C5 SING Y N 12 CBA C4A N SING N N 13 CBA C4A H4A1 SING N N 14 CBA C4A H4A2 SING N N 15 CBA C5 C5A SING N N 16 CBA C5 C6 DOUB Y N 17 CBA C5A O4P SING N N 18 CBA C5A H5A1 SING N N 19 CBA C5A H5A2 SING N N 20 CBA C6 H6 SING N N 21 CBA P O1P DOUB N N 22 CBA P O2P SING N N 23 CBA P O3P SING N N 24 CBA P O4P SING N N 25 CBA O2P HOP2 SING N N 26 CBA O3P HOP3 SING N N 27 CBA N CA SING N N 28 CBA N HN SING N N 29 CBA CA OA SING N N 30 CBA CA CB SING N N 31 CBA CA C SING N N 32 CBA OA HOA SING N N 33 CBA CB OB SING N N 34 CBA CB CG SING N N 35 CBA CB HB SING N N 36 CBA OB HOB SING N N 37 CBA C O DOUB N N 38 CBA C OT SING N N 39 CBA OT HOT SING N N 40 CBA CG OD1 DOUB N N 41 CBA CG OD2 SING N N 42 CBA OD2 HOD2 SING N N 43 # 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 CBA SMILES ACDLabs 10.04 "O=C(O)C(O)C(O)(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O" CBA SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](O)([C@@H](O)C(O)=O)C(O)=O)c1O" CBA SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CN[C](O)([CH](O)C(O)=O)C(O)=O)c1O" CBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@]([C@H](C(=O)O)O)(C(=O)O)O)O" CBA SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C(=O)O)O)(C(=O)O)O)O" CBA InChI InChI 1.03 "InChI=1S/C12H17N2O11P/c1-5-8(15)7(6(2-13-5)4-25-26(22,23)24)3-14-12(21,11(19)20)9(16)10(17)18/h2,9,14-16,21H,3-4H2,1H3,(H,17,18)(H,19,20)(H2,22,23,24)/t9-,12+/m0/s1" CBA InChIKey InChI 1.03 SMJZVFGOJYUMBO-JOYOIKCWSA-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 CBA "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-2,3-dihydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-aspartic acid" CBA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-2,3-dihydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]butanedioic 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 CBA "Create component" 1999-07-08 RCSB CBA "Modify descriptor" 2011-06-04 RCSB #