data_NDV # _chem_comp.id NDV _chem_comp.name "(2S,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-07 _chem_comp.pdbx_modified_date 2011-09-23 _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 351.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NDV _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 3NDV _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 NDV C1 C1 C 0 1 N N N 3.633 -1.638 -4.293 5.023 -0.161 0.835 C1 NDV 1 NDV N1 N1 N 0 1 N N N 9.380 -0.628 -3.167 -1.060 0.737 -0.135 N1 NDV 2 NDV O1 O1 O 0 1 N N N 3.569 -1.709 -0.702 5.086 -1.090 -1.915 O1 NDV 3 NDV S1 S1 S 0 1 N N N 6.255 -1.818 -4.493 2.455 0.069 1.861 S1 NDV 4 NDV C2 C2 C 0 1 N N N 3.958 -0.976 -1.645 4.034 -0.351 -1.529 C2 NDV 5 NDV N2 N2 N 0 1 N N N 11.733 -3.022 -2.130 -4.437 2.077 -0.636 N2 NDV 6 NDV O2 O2 O 0 1 N N N 3.600 0.235 -1.666 3.881 0.762 -1.975 O2 NDV 7 NDV C3 C3 C 0 1 N N N 9.851 -1.986 -3.288 -2.260 1.296 0.112 C3 NDV 8 NDV N3 N3 N 0 1 N N N 5.929 -0.072 -2.697 1.802 -0.132 -0.625 N3 NDV 9 NDV O3 O3 O 0 1 N N N 10.109 -2.419 -4.389 -2.407 2.015 1.079 O3 NDV 10 NDV C4 C4 C 0 1 N N R 10.296 -2.761 -2.053 -3.421 1.030 -0.812 C4 NDV 11 NDV O4 O4 O 0 1 N N N 8.619 1.660 -2.373 0.330 2.914 -0.579 O4 NDV 12 NDV C5 C5 C 0 1 Y N N 9.489 -4.063 -1.883 -4.022 -0.313 -0.488 C5 NDV 13 NDV C6 C6 C 0 1 N N N 4.882 -2.131 -3.582 3.672 -0.880 0.865 C6 NDV 14 NDV C7 C7 C 0 1 Y N N 9.576 -4.797 -0.709 -3.708 -1.416 -1.261 C7 NDV 15 NDV C8 C8 C 0 1 Y N N 8.847 -5.971 -0.567 -4.260 -2.648 -0.964 C8 NDV 16 NDV C9 C9 C 0 1 Y N N 8.025 -6.410 -1.596 -5.126 -2.777 0.106 C9 NDV 17 NDV C10 C10 C 0 1 Y N N 7.939 -5.678 -2.773 -5.441 -1.675 0.878 C10 NDV 18 NDV C11 C11 C 0 1 Y N N 8.670 -4.505 -2.914 -4.884 -0.444 0.585 C11 NDV 19 NDV C12 C12 C 0 1 N N S 5.098 -1.327 -2.255 3.042 -0.909 -0.541 C12 NDV 20 NDV C13 C13 C 0 1 N N S 7.086 -0.941 -3.407 1.069 -0.159 0.671 C13 NDV 21 NDV C14 C14 C 0 1 N N R 8.208 -0.158 -3.881 0.068 0.996 0.763 C14 NDV 22 NDV C15 C15 C 0 1 N N N 8.064 1.277 -3.446 0.746 2.280 0.361 C15 NDV 23 NDV C16 C16 C 0 1 N N N 4.759 -3.611 -3.301 3.832 -2.299 1.417 C16 NDV 24 NDV H1 H1 H 0 1 N N N 2.749 -1.855 -3.675 5.414 -0.081 1.849 H1 NDV 25 NDV H1A H1A H 0 1 N N N 3.708 -0.553 -4.456 5.722 -0.726 0.219 H1A NDV 26 NDV H1B H1B H 0 1 N N N 3.537 -2.149 -5.262 4.893 0.837 0.416 H1B NDV 27 NDV HN1 HN1 H 0 1 N N N 9.875 0.007 -2.574 -0.942 0.162 -0.908 HN1 NDV 28 NDV HO1 HO1 H 0 1 N N N 3.027 -1.202 -0.109 5.694 -0.690 -2.551 HO1 NDV 29 NDV HN2 HN2 H 0 1 N N N 12.024 -3.530 -1.319 -4.777 2.095 0.314 HN2 NDV 30 NDV HN2A HN2A H 0 0 N N N 11.930 -3.560 -2.949 -4.077 2.979 -0.909 HN2A NDV 31 NDV HN3 HN3 H 0 1 N N N 6.241 0.512 -1.948 1.218 -0.464 -1.378 HN3 NDV 32 NDV H4 H4 H 0 1 N N N 10.098 -2.150 -1.160 -3.071 1.033 -1.844 H4 NDV 33 NDV H7 H7 H 0 1 N N N 10.211 -4.455 0.095 -3.032 -1.314 -2.096 H7 NDV 34 NDV H8 H8 H 0 1 N N N 8.920 -6.543 0.346 -4.015 -3.509 -1.568 H8 NDV 35 NDV H9 H9 H 0 1 N N N 7.453 -7.319 -1.481 -5.558 -3.740 0.337 H9 NDV 36 NDV H10 H10 H 0 1 N N N 7.305 -6.020 -3.578 -6.118 -1.776 1.714 H10 NDV 37 NDV H11 H11 H 0 1 N N N 8.601 -3.935 -3.829 -5.126 0.416 1.191 H11 NDV 38 NDV H12 H12 H 0 1 N N N 5.612 -1.941 -1.501 2.828 -1.944 -0.809 H12 NDV 39 NDV H13 H13 H 0 1 N N N 7.643 -1.602 -2.727 0.574 -1.118 0.823 H13 NDV 40 NDV H14 H14 H 0 1 N N N 8.270 -0.245 -4.976 -0.295 1.082 1.787 H14 NDV 41 NDV H15 H15 H 0 1 N N N 7.493 1.973 -4.043 1.604 2.634 0.913 H15 NDV 42 NDV H16 H16 H 0 1 N N N 5.665 -3.964 -2.786 4.241 -2.252 2.426 H16 NDV 43 NDV H16A H16A H 0 0 N N N 3.881 -3.791 -2.663 2.859 -2.790 1.442 H16A NDV 44 NDV H16B H16B H 0 0 N N N 4.641 -4.156 -4.249 4.508 -2.864 0.776 H16B NDV 45 # 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 NDV C1 C6 SING N N 1 NDV C1 H1 SING N N 2 NDV C1 H1A SING N N 3 NDV C1 H1B SING N N 4 NDV C14 N1 SING N N 5 NDV C3 N1 SING N N 6 NDV N1 HN1 SING N N 7 NDV C2 O1 SING N N 8 NDV O1 HO1 SING N N 9 NDV S1 C6 SING N N 10 NDV S1 C13 SING N N 11 NDV C12 C2 SING N N 12 NDV O2 C2 DOUB N N 13 NDV N2 C4 SING N N 14 NDV N2 HN2 SING N N 15 NDV N2 HN2A SING N N 16 NDV O3 C3 DOUB N N 17 NDV C3 C4 SING N N 18 NDV C13 N3 SING N N 19 NDV N3 C12 SING N N 20 NDV N3 HN3 SING N N 21 NDV C4 C5 SING N N 22 NDV C4 H4 SING N N 23 NDV C15 O4 DOUB N N 24 NDV C11 C5 DOUB Y N 25 NDV C5 C7 SING Y N 26 NDV C6 C16 SING N N 27 NDV C6 C12 SING N N 28 NDV C7 C8 DOUB Y N 29 NDV C7 H7 SING N N 30 NDV C9 C8 SING Y N 31 NDV C8 H8 SING N N 32 NDV C10 C9 DOUB Y N 33 NDV C9 H9 SING N N 34 NDV C11 C10 SING Y N 35 NDV C10 H10 SING N N 36 NDV C11 H11 SING N N 37 NDV C12 H12 SING N N 38 NDV C14 C13 SING N N 39 NDV C13 H13 SING N N 40 NDV C14 C15 SING N N 41 NDV C14 H14 SING N N 42 NDV C15 H15 SING N N 43 NDV C16 H16 SING N N 44 NDV C16 H16A SING N N 45 NDV C16 H16B SING N N 46 # 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 NDV SMILES ACDLabs 12.01 "O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N" NDV SMILES_CANONICAL CACTVS 3.370 "CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O" NDV SMILES CACTVS 3.370 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C=O" NDV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1([C@@H](N[C@@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C" NDV SMILES "OpenEye OEToolkits" 1.7.0 "CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)N)C(=O)O)C" NDV InChI InChI 1.03 "InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12+,14+/m1/s1" NDV InChIKey InChI 1.03 WHAIWIUXAXKSOT-NMKXLXIOSA-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 NDV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" NDV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,4S)-2-[(1R)-1-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 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 NDV "Create component" 2010-10-07 RCSB NDV "Modify aromatic_flag" 2011-06-04 RCSB NDV "Modify descriptor" 2011-06-04 RCSB #