data_NMA # _chem_comp.id NMA _chem_comp.name N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-2-METHYLALANINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-11-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 334.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NMA _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 1D7V _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 NMA C4 C4 C 0 1 Y N N 17.156 52.452 16.613 1.450 -0.385 -0.610 C4 NMA 1 NMA C4A C4A C 0 1 N N N 17.133 52.016 17.981 0.255 -0.922 -1.355 C4A NMA 2 NMA P P P 0 1 N N N 20.402 48.794 16.681 -1.184 -0.053 3.567 P NMA 3 NMA O1P O1P O 0 1 N N N 21.852 48.854 16.273 -1.568 -1.480 3.486 O1P NMA 4 NMA O2P O2P O 0 1 N N N 20.295 49.415 18.121 -1.064 0.383 5.112 O2P NMA 5 NMA O3P O3P O 0 1 N N N 19.702 47.493 16.575 -2.305 0.845 2.841 O3P NMA 6 NMA O4P O4P O 0 1 N N N 19.564 49.832 15.815 0.233 0.163 2.837 O4P NMA 7 NMA C5A C5A C 0 1 N N N 19.290 51.076 16.462 0.063 -0.240 1.476 C5A NMA 8 NMA C5 C5 C 0 1 Y N N 18.253 52.009 15.802 1.361 -0.061 0.733 C5 NMA 9 NMA N1 N1 N 0 1 Y N N 17.579 53.342 14.048 3.619 0.589 0.743 N1 NMA 10 NMA C6 C6 C 0 1 Y N N 18.467 52.473 14.545 2.478 0.428 1.384 C6 NMA 11 NMA C2 C2 C 0 1 Y N N 16.486 53.809 14.728 3.745 0.292 -0.534 C2 NMA 12 NMA C2A C2A C 0 1 N N N 15.587 54.792 14.022 5.072 0.495 -1.220 C2A NMA 13 NMA C3 C3 C 0 1 Y N N 16.285 53.398 16.070 2.668 -0.198 -1.257 C3 NMA 14 NMA O3 O3 O 0 1 N N N 15.222 53.965 16.721 2.802 -0.501 -2.575 O3 NMA 15 NMA N N N 0 1 N N N 16.095 51.621 18.609 -0.503 0.195 -1.933 N NMA 16 NMA C8 C8 C 0 1 N N N 16.050 51.775 20.086 -1.648 -0.393 -2.641 C8 NMA 17 NMA C7 C7 C 0 1 N N N 14.749 52.396 20.443 -2.473 0.703 -3.262 C7 NMA 18 NMA O7 O7 O 0 1 N N N 13.622 51.736 20.267 -3.091 0.493 -4.278 O7 NMA 19 NMA O8 O8 O 0 1 N N N 14.751 53.553 20.830 -2.522 1.914 -2.684 O8 NMA 20 NMA C9 C9 C 0 1 N N N 16.251 50.523 20.949 -1.141 -1.332 -3.738 C9 NMA 21 NMA C10 C10 C 0 1 N N N 17.107 52.827 20.481 -2.508 -1.182 -1.652 C10 NMA 22 NMA H4A1 1H4A H 0 0 N N N 17.889 51.202 18.070 0.591 -1.584 -2.153 H4A1 NMA 23 NMA H4A2 2H4A H 0 0 N N N 17.579 52.838 18.586 -0.382 -1.477 -0.667 H4A2 NMA 24 NMA HOP2 2HOP H 0 0 N N N 19.381 49.377 18.378 -1.933 0.238 5.512 HOP2 NMA 25 NMA HOP3 3HOP H 0 0 N N N 18.788 47.455 16.832 -2.017 1.765 2.916 HOP3 NMA 26 NMA H5A1 1H5A H 0 0 N N N 18.993 50.884 17.519 -0.709 0.371 1.010 H5A1 NMA 27 NMA H5A2 2H5A H 0 0 N N N 20.244 51.632 16.610 -0.233 -1.288 1.442 H5A2 NMA 28 NMA H6 H6 H 0 1 N N N 19.336 52.153 13.945 2.415 0.683 2.432 H6 NMA 29 NMA H2A1 1H2A H 0 0 N N N 14.697 55.172 14.575 5.667 -0.414 -1.135 H2A1 NMA 30 NMA H2A2 2H2A H 0 0 N N N 16.195 55.656 13.667 4.906 0.724 -2.272 H2A2 NMA 31 NMA H2A3 3H2A H 0 0 N N N 15.256 54.354 13.051 5.603 1.321 -0.747 H2A3 NMA 32 NMA HO3 HO3 H 0 1 N N N 14.629 54.608 16.351 2.578 0.298 -3.070 HO3 NMA 33 NMA HN HN H 0 1 N N N 15.919 50.644 18.374 -0.881 0.720 -1.159 HN NMA 34 NMA HO8 HO8 H 0 1 N N N 13.918 53.950 21.058 -3.052 2.618 -3.082 HO8 NMA 35 NMA H91 1H9 H 0 1 N N N 16.217 50.638 22.057 -0.528 -0.770 -4.443 H91 NMA 36 NMA H92 2H9 H 0 1 N N N 15.514 49.745 20.640 -0.544 -2.126 -3.289 H92 NMA 37 NMA H93 3H9 H 0 1 N N N 17.210 50.032 20.662 -1.990 -1.769 -4.263 H93 NMA 38 NMA H101 1H10 H 0 0 N N N 17.073 52.942 21.589 -2.870 -0.513 -0.871 H101 NMA 39 NMA H102 2H10 H 0 0 N N N 18.126 52.580 20.102 -3.358 -1.619 -2.178 H102 NMA 40 NMA H103 3H10 H 0 0 N N N 16.978 53.793 19.940 -1.911 -1.976 -1.204 H103 NMA 41 # # 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 NMA C4 C4A SING N N 1 NMA C4 C5 DOUB Y N 2 NMA C4 C3 SING Y N 3 NMA C4A N SING N N 4 NMA C4A H4A1 SING N N 5 NMA C4A H4A2 SING N N 6 NMA P O1P DOUB N N 7 NMA P O2P SING N N 8 NMA P O3P SING N N 9 NMA P O4P SING N N 10 NMA O2P HOP2 SING N N 11 NMA O3P HOP3 SING N N 12 NMA O4P C5A SING N N 13 NMA C5A C5 SING N N 14 NMA C5A H5A1 SING N N 15 NMA C5A H5A2 SING N N 16 NMA C5 C6 SING Y N 17 NMA N1 C6 DOUB Y N 18 NMA N1 C2 SING Y N 19 NMA C6 H6 SING N N 20 NMA C2 C2A SING N N 21 NMA C2 C3 DOUB Y N 22 NMA C2A H2A1 SING N N 23 NMA C2A H2A2 SING N N 24 NMA C2A H2A3 SING N N 25 NMA C3 O3 SING N N 26 NMA O3 HO3 SING N N 27 NMA N C8 SING N N 28 NMA N HN SING N N 29 NMA C8 C7 SING N N 30 NMA C8 C9 SING N N 31 NMA C8 C10 SING N N 32 NMA C7 O7 DOUB N N 33 NMA C7 O8 SING N N 34 NMA O8 HO8 SING N N 35 NMA C9 H91 SING N N 36 NMA C9 H92 SING N N 37 NMA C9 H93 SING N N 38 NMA C10 H101 SING N N 39 NMA C10 H102 SING N N 40 NMA C10 H103 SING N N 41 # # 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 NMA SMILES ACDLabs 10.04 "O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)C" NMA SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CNC(C)(C)C(O)=O)c1O" NMA SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CNC(C)(C)C(O)=O)c1O" NMA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(C)C(=O)O)O" NMA SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(C)C(=O)O)O" NMA InChI InChI 1.03 "InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)" NMA InChIKey InChI 1.03 NHGDGJKONAZETF-UHFFFAOYSA-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 NMA "SYSTEMATIC NAME" ACDLabs 10.04 "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-2-methyl-D-alanine" NMA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methyl-propanoic 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 NMA "Create component" 1999-11-17 RCSB NMA "Modify descriptor" 2011-06-04 RCSB NMA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NMA _pdbx_chem_comp_synonyms.name N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##