data_AMJ # _chem_comp.id AMJ _chem_comp.name N~2~-acetyl-N-benzyl-O-methyl-L-serinamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-30 _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 250.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AMJ _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 3IEO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 AMJ C C C 0 1 N N N -5.707 8.199 12.088 0.641 0.561 0.574 C AMJ 1 AMJ N N N 0 1 N N N -5.134 6.075 13.167 3.052 0.517 0.295 N AMJ 2 AMJ O O O 0 1 N N N -6.295 9.110 12.668 0.878 0.941 1.702 O AMJ 3 AMJ CA CA C 0 1 N N S -4.610 7.396 12.791 1.774 0.269 -0.376 CA AMJ 4 AMJ CB CB C 0 1 N N N -3.418 7.224 11.847 1.705 -1.196 -0.815 CB AMJ 5 AMJ CAA CAA C 0 1 N N N -3.623 4.919 11.499 1.634 -3.434 0.038 CAA AMJ 6 AMJ CAB CAB C 0 1 N N N -7.055 7.234 14.061 5.461 1.074 0.261 CAB AMJ 7 AMJ OAC OAC O 0 1 N N N -6.778 4.843 14.111 4.074 0.883 -1.639 OAC AMJ 8 AMJ CAE CAE C 0 1 Y N N -5.060 10.992 7.069 -5.463 -0.065 -0.852 CAE AMJ 9 AMJ CAF CAF C 0 1 Y N N -6.007 11.536 7.929 -4.830 -1.081 -0.161 CAF AMJ 10 AMJ CAG CAG C 0 1 Y N N -4.732 9.645 7.159 -4.888 1.191 -0.914 CAG AMJ 11 AMJ CAH CAH C 0 1 Y N N -6.625 10.732 8.879 -3.624 -0.842 0.470 CAH AMJ 12 AMJ CAI CAI C 0 1 Y N N -5.350 8.841 8.109 -3.682 1.430 -0.282 CAI AMJ 13 AMJ CAJ CAJ C 0 1 N N N -6.978 8.499 10.015 -1.735 0.675 1.099 CAJ AMJ 14 AMJ NAL NAL N 0 1 N N N -5.955 7.832 10.834 -0.635 0.396 0.173 NAL AMJ 15 AMJ OAN OAN O 0 1 N N N -2.809 5.944 12.074 1.697 -2.039 0.338 OAN AMJ 16 AMJ CAO CAO C 0 1 N N N -6.305 5.930 13.781 4.147 0.818 -0.430 CAO AMJ 17 AMJ CAQ CAQ C 0 1 Y N N -6.297 9.384 8.969 -3.050 0.414 0.410 CAQ AMJ 18 AMJ HN HN H 0 1 N N N -4.594 5.261 12.955 3.110 0.466 1.262 HN AMJ 19 AMJ HA HA H 0 1 N N N -4.286 7.932 13.695 1.691 0.914 -1.250 HA AMJ 20 AMJ HB HB H 0 1 N N N -3.764 7.286 10.805 0.795 -1.360 -1.392 HB AMJ 21 AMJ HBA HBA H 0 1 N N N -2.682 8.019 12.037 2.573 -1.431 -1.431 HBA AMJ 22 AMJ HAA HAA H 0 1 N N N -3.156 3.938 11.673 0.722 -3.645 -0.521 HAA AMJ 23 AMJ HAAA HAAA H 0 0 N N N -4.620 4.938 11.964 2.500 -3.717 -0.561 HAAA AMJ 24 AMJ HAAB HAAB H 0 0 N N N -3.720 5.092 10.417 1.631 -4.006 0.965 HAAB AMJ 25 AMJ HAB HAB H 0 1 N N N -8.006 7.009 14.567 6.008 0.137 0.360 HAB AMJ 26 AMJ HABA HABA H 0 0 N N N -6.440 7.879 14.706 6.050 1.778 -0.328 HABA AMJ 27 AMJ HABB HABB H 0 0 N N N -7.258 7.751 13.112 5.277 1.494 1.250 HABB AMJ 28 AMJ HAE HAE H 0 1 N N N -4.579 11.617 6.331 -6.403 -0.253 -1.349 HAE AMJ 29 AMJ HAF HAF H 0 1 N N N -6.262 12.583 7.859 -5.280 -2.062 -0.112 HAF AMJ 30 AMJ HAG HAG H 0 1 N N N -3.996 9.223 6.490 -5.381 1.985 -1.454 HAG AMJ 31 AMJ HAH HAH H 0 1 N N N -7.360 11.154 9.548 -3.131 -1.636 1.011 HAH AMJ 32 AMJ HAI HAI H 0 1 N N N -5.094 7.794 8.179 -3.233 2.412 -0.329 HAI AMJ 33 AMJ HAJ HAJ H 0 1 N N N -7.594 7.741 9.509 -1.648 0.029 1.972 HAJ AMJ 34 AMJ HAJA HAJA H 0 0 N N N -7.617 9.120 10.660 -1.691 1.718 1.413 HAJA AMJ 35 AMJ HNAL HNAL H 0 0 N N N -5.430 7.080 10.436 -0.825 0.093 -0.728 HNAL AMJ 36 # 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 AMJ C O DOUB N N 1 AMJ C CA SING N N 2 AMJ C NAL SING N N 3 AMJ N CA SING N N 4 AMJ N CAO SING N N 5 AMJ CA CB SING N N 6 AMJ CB OAN SING N N 7 AMJ CAA OAN SING N N 8 AMJ CAB CAO SING N N 9 AMJ OAC CAO DOUB N N 10 AMJ CAE CAF DOUB Y N 11 AMJ CAE CAG SING Y N 12 AMJ CAF CAH SING Y N 13 AMJ CAG CAI DOUB Y N 14 AMJ CAH CAQ DOUB Y N 15 AMJ CAI CAQ SING Y N 16 AMJ CAJ NAL SING N N 17 AMJ CAJ CAQ SING N N 18 AMJ N HN SING N N 19 AMJ CA HA SING N N 20 AMJ CB HB SING N N 21 AMJ CB HBA SING N N 22 AMJ CAA HAA SING N N 23 AMJ CAA HAAA SING N N 24 AMJ CAA HAAB SING N N 25 AMJ CAB HAB SING N N 26 AMJ CAB HABA SING N N 27 AMJ CAB HABB SING N N 28 AMJ CAE HAE SING N N 29 AMJ CAF HAF SING N N 30 AMJ CAG HAG SING N N 31 AMJ CAH HAH SING N N 32 AMJ CAI HAI SING N N 33 AMJ CAJ HAJ SING N N 34 AMJ CAJ HAJA SING N N 35 AMJ NAL HNAL SING N N 36 # 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 AMJ SMILES ACDLabs 11.02 "O=C(NC(C(=O)NCc1ccccc1)COC)C" AMJ SMILES_CANONICAL CACTVS 3.352 "COC[C@H](NC(C)=O)C(=O)NCc1ccccc1" AMJ SMILES CACTVS 3.352 "COC[CH](NC(C)=O)C(=O)NCc1ccccc1" AMJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H](COC)C(=O)NCc1ccccc1" AMJ SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(COC)C(=O)NCc1ccccc1" AMJ InChI InChI 1.03 "InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m0/s1" AMJ InChIKey InChI 1.03 VPPJLAIAVCUEMN-LBPRGKRZSA-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 AMJ "SYSTEMATIC NAME" ACDLabs 11.02 N~2~-acetyl-N-benzyl-O-methyl-L-serinamide AMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-acetamido-3-methoxy-N-(phenylmethyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AMJ "Create component" 2009-07-30 PDBJ AMJ "Modify aromatic_flag" 2011-06-04 RCSB AMJ "Modify descriptor" 2011-06-04 RCSB #