data_M2C # _chem_comp.id M2C _chem_comp.name "(2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,1-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-25 _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 228.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M2C _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 ? _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 M2C OA OA O 0 1 N N N 6.297 3.195 -1.618 -1.796 -1.059 -0.686 OA M2C 1 M2C C7 C7 C 0 1 N N N 5.446 3.877 -2.472 -0.856 0.011 -0.797 C7 M2C 2 M2C O8 O8 O 0 1 N N N 5.486 5.257 -2.027 -1.541 1.260 -0.680 O8 M2C 3 M2C C9 C9 C 0 1 N N S 4.024 3.291 -2.371 0.184 -0.105 0.317 C9 M2C 4 M2C C11 C11 C 0 1 N N N 2.917 4.142 -2.954 -0.513 -0.031 1.676 C11 M2C 5 M2C C12 C12 C 0 1 N N N 1.513 3.556 -2.763 0.527 -0.149 2.791 C12 M2C 6 M2C S13 S13 S 0 1 N N N 0.196 4.550 -3.498 -0.300 -0.061 4.403 S13 M2C 7 M2C C14 C14 C 0 1 N N N -0.749 5.227 -2.198 1.133 -0.221 5.503 C14 M2C 8 M2C N10 N10 N 0 1 N N N 3.754 2.782 -1.079 1.150 0.994 0.202 N10 M2C 9 M2C C1 C1 C 0 1 Y N N 5.980 3.728 -3.868 -0.169 -0.061 -2.136 C1 M2C 10 M2C C2 C2 C 0 1 Y N N 6.138 2.521 -4.432 -0.918 0.023 -3.295 C2 M2C 11 M2C C3 C3 C 0 1 Y N N 6.624 2.427 -5.706 -0.276 -0.043 -4.521 C3 M2C 12 M2C C4 C4 C 0 1 Y N N 7.129 3.531 -6.301 1.101 -0.195 -4.537 C4 M2C 13 M2C C5 C5 C 0 1 Y N N 7.015 4.736 -5.653 1.784 -0.273 -3.338 C5 M2C 14 M2C N6 N6 N 0 1 Y N N 6.445 4.825 -4.445 1.141 -0.200 -2.189 N6 M2C 15 M2C HOA HOA H 0 1 N N N 6.270 2.291 -1.909 -1.295 -1.881 -0.769 HOA M2C 16 M2C HO8 HO8 H 0 1 N N N 4.902 5.724 -2.612 -0.872 1.954 -0.761 HO8 M2C 17 M2C H9 H9 H 0 1 N N N 4.023 2.417 -3.064 0.706 -1.058 0.228 H9 M2C 18 M2C H111 1H11 H 0 0 N N N 2.966 5.179 -2.548 -1.230 -0.848 1.762 H111 M2C 19 M2C H112 2H11 H 0 0 N N N 3.110 4.351 -4.032 -1.035 0.920 1.765 H112 M2C 20 M2C H121 1H12 H 0 0 N N N 1.471 2.508 -3.142 1.244 0.667 2.706 H121 M2C 21 M2C H122 2H12 H 0 0 N N N 1.308 3.373 -1.682 1.049 -1.101 2.702 H122 M2C 22 M2C H141 1H14 H 0 0 N N N -1.562 5.840 -2.651 0.801 -0.187 6.540 H141 M2C 23 M2C H142 2H14 H 0 0 N N N -1.133 4.452 -1.493 1.633 -1.171 5.312 H142 M2C 24 M2C H143 3H14 H 0 0 N N N -0.131 5.799 -1.466 1.828 0.597 5.316 H143 M2C 25 M2C H101 1H10 H 0 0 N N N 2.813 2.394 -1.012 0.625 1.851 0.290 H101 M2C 26 M2C H102 2H10 H 0 0 N N N 3.916 3.488 -0.360 1.751 0.938 1.011 H102 M2C 27 M2C H2 H2 H 0 1 N N N 5.872 1.618 -3.856 -1.991 0.141 -3.245 H2 M2C 28 M2C H3 H3 H 0 1 N N N 6.608 1.467 -6.249 -0.836 0.019 -5.443 H3 M2C 29 M2C H4 H4 H 0 1 N N N 7.619 3.451 -7.285 1.635 -0.252 -5.475 H4 M2C 30 M2C H5 H5 H 0 1 N N N 7.393 5.662 -6.117 2.858 -0.391 -3.342 H5 M2C 31 # 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 M2C OA C7 SING N N 1 M2C OA HOA SING N N 2 M2C C7 O8 SING N N 3 M2C C7 C9 SING N N 4 M2C C7 C1 SING N N 5 M2C O8 HO8 SING N N 6 M2C C9 C11 SING N N 7 M2C C9 N10 SING N N 8 M2C C9 H9 SING N N 9 M2C C11 C12 SING N N 10 M2C C11 H111 SING N N 11 M2C C11 H112 SING N N 12 M2C C12 S13 SING N N 13 M2C C12 H121 SING N N 14 M2C C12 H122 SING N N 15 M2C S13 C14 SING N N 16 M2C C14 H141 SING N N 17 M2C C14 H142 SING N N 18 M2C C14 H143 SING N N 19 M2C N10 H101 SING N N 20 M2C N10 H102 SING N N 21 M2C C1 C2 DOUB Y N 22 M2C C1 N6 SING Y N 23 M2C C2 C3 SING Y N 24 M2C C2 H2 SING N N 25 M2C C3 C4 DOUB Y N 26 M2C C3 H3 SING N N 27 M2C C4 C5 SING Y N 28 M2C C4 H4 SING N N 29 M2C C5 N6 DOUB Y N 30 M2C C5 H5 SING N N 31 # 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 M2C SMILES ACDLabs 10.04 "OC(O)(c1ncccc1)C(N)CCSC" M2C SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](N)C(O)(O)c1ccccn1" M2C SMILES CACTVS 3.341 "CSCC[CH](N)C(O)(O)c1ccccn1" M2C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](C(c1ccccn1)(O)O)N" M2C SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(C(c1ccccn1)(O)O)N" M2C InChI InChI 1.03 "InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1" M2C InChIKey InChI 1.03 JPZQHIBHGCCNKS-QMMMGPOBSA-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 M2C "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(methylsulfanyl)-1-pyridin-2-ylbutane-1,1-diol" M2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methylsulfanyl-1-pyridin-2-yl-butane-1,1-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M2C "Create component" 2003-09-25 RCSB M2C "Modify descriptor" 2011-06-04 RCSB #