data_J54 # _chem_comp.id J54 _chem_comp.name "(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-13 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 238.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J54 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 J54 O02 O02 O 0 1 N N N 8.499 4.180 -0.689 -5.765 -0.746 0.317 O02 J54 1 J54 C06 C06 C 0 1 N N N 8.759 5.041 0.061 -4.976 -0.080 -0.311 C06 J54 2 J54 C05 C05 C 0 1 N N R 10.201 5.511 0.038 -3.571 -0.580 -0.526 C05 J54 3 J54 O18 O18 O 0 1 N N N 10.423 6.848 0.296 -3.450 -1.902 0.001 O18 J54 4 J54 C04 C04 C 0 1 N N N 11.104 5.130 -1.064 -2.585 0.346 0.189 C04 J54 5 J54 N02 N02 N 0 1 N N N 12.262 5.961 -1.160 -1.214 -0.069 -0.118 N02 J54 6 J54 C03 C03 C 0 1 N N N 13.192 5.576 -2.072 -0.172 0.606 0.406 C03 J54 7 J54 O01 O01 O 0 1 N N N 13.046 4.604 -2.683 -0.369 1.560 1.134 O01 J54 8 J54 N01 N01 N 0 1 N N N 14.258 6.320 -2.307 1.089 0.224 0.123 N01 J54 9 J54 C02 C02 C 0 1 N N N 15.491 5.908 -2.996 2.222 0.957 0.693 C02 J54 10 J54 C01 C01 C 0 1 Y N N 15.622 6.412 -4.423 3.511 0.333 0.226 C01 J54 11 J54 CE1 CE1 C 0 1 Y N N 14.595 7.127 -5.004 4.110 0.774 -0.940 CE1 J54 12 J54 CD1 CD1 C 0 1 Y N N 14.714 7.622 -6.319 5.293 0.201 -1.369 CD1 J54 13 J54 CG CG C 0 1 Y N N 15.880 7.351 -7.017 5.877 -0.813 -0.632 CG J54 14 J54 CD2 CD2 C 0 1 Y N N 16.880 6.611 -6.455 5.279 -1.253 0.534 CD2 J54 15 J54 CE2 CE2 C 0 1 Y N N 16.775 6.145 -5.166 4.099 -0.677 0.965 CE2 J54 16 J54 OXT OXT O 0 1 N Y N 7.950 5.327 1.117 -5.353 1.103 -0.820 OXT J54 17 J54 H05 H05 H 0 1 N N N 10.480 4.881 0.895 -3.349 -0.592 -1.593 H05 J54 18 J54 HOT HOT H 0 1 N N N 7.205 4.738 1.115 -6.266 1.380 -0.659 HOT J54 19 J54 H18 H18 H 0 1 N N N 10.474 6.986 1.235 -3.633 -1.967 0.948 H18 J54 20 J54 H041 1H04 H 0 0 N N N 11.437 4.095 -0.893 -2.738 1.371 -0.149 H041 J54 21 J54 H042 2H04 H 0 0 N N N 10.541 5.243 -2.002 -2.749 0.290 1.265 H042 J54 22 J54 H02 H02 H 0 1 N N N 12.380 6.775 -0.591 -1.056 -0.830 -0.698 H02 J54 23 J54 H01 H01 H 0 1 N N N 14.223 7.265 -1.982 1.247 -0.537 -0.457 H01 J54 24 J54 H021 1H02 H 0 0 N N N 16.343 6.301 -2.422 2.183 1.997 0.367 H021 J54 25 J54 H022 2H02 H 0 0 N N N 15.465 4.810 -3.053 2.172 0.916 1.781 H022 J54 26 J54 HE1 HE1 H 0 1 N N N 13.689 7.310 -4.445 3.654 1.565 -1.516 HE1 J54 27 J54 HE2 HE2 H 0 1 N N N 17.581 5.574 -4.729 3.633 -1.018 1.878 HE2 J54 28 J54 HD1 HD1 H 0 1 N N N 13.918 8.197 -6.770 5.760 0.544 -2.280 HD1 J54 29 J54 HG HG H 0 1 N N N 15.999 7.731 -8.021 6.801 -1.261 -0.968 HG J54 30 J54 HD2 HD2 H 0 1 N N N 17.766 6.389 -7.031 5.735 -2.044 1.109 HD2 J54 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 J54 O02 C06 DOUB N N 1 J54 C06 C05 SING N N 2 J54 C06 OXT SING N N 3 J54 C05 O18 SING N N 4 J54 C05 C04 SING N N 5 J54 C05 H05 SING N N 6 J54 O18 H18 SING N N 7 J54 C04 N02 SING N N 8 J54 C04 H041 SING N N 9 J54 C04 H042 SING N N 10 J54 N02 C03 SING N N 11 J54 N02 H02 SING N N 12 J54 C03 O01 DOUB N N 13 J54 C03 N01 SING N N 14 J54 N01 C02 SING N N 15 J54 N01 H01 SING N N 16 J54 C02 C01 SING N N 17 J54 C02 H021 SING N N 18 J54 C02 H022 SING N N 19 J54 C01 CE1 SING Y N 20 J54 C01 CE2 DOUB Y N 21 J54 CE1 CD1 DOUB Y N 22 J54 CE1 HE1 SING N N 23 J54 CD1 CG SING Y N 24 J54 CD1 HD1 SING N N 25 J54 CG CD2 DOUB Y N 26 J54 CG HG SING N N 27 J54 CD2 CE2 SING Y N 28 J54 CD2 HD2 SING N N 29 J54 CE2 HE2 SING N N 30 J54 OXT HOT 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 J54 SMILES ACDLabs 10.04 "O=C(O)C(O)CNC(=O)NCc1ccccc1" J54 SMILES_CANONICAL CACTVS 3.341 "O[C@H](CNC(=O)NCc1ccccc1)C(O)=O" J54 SMILES CACTVS 3.341 "O[CH](CNC(=O)NCc1ccccc1)C(O)=O" J54 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CNC(=O)NC[C@H](C(=O)O)O" J54 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CNC(=O)NCC(C(=O)O)O" J54 InChI InChI 1.03 "InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1" J54 InChIKey InChI 1.03 KGFDIRSBGRVEFZ-SECBINFHSA-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 J54 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid" J54 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxy-3-(phenylmethylcarbamoylamino)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 J54 "Create component" 2007-06-13 RCSB J54 "Modify descriptor" 2011-06-04 RCSB #