data_9NV # _chem_comp.id 9NV _chem_comp.name DANSYL-L-NORVALINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H22 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-28 _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 350.433 _chem_comp.one_letter_code V _chem_comp.three_letter_code 9NV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2XW1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9NV N N N 0 1 N N N 7.781 1.048 -17.250 2.077 -0.047 -0.766 N 9NV 1 9NV CA CA C 0 1 N N S 7.554 2.077 -18.237 2.527 0.851 0.300 CA 9NV 2 9NV C C C 0 1 N N N 7.200 1.570 -19.642 1.644 2.071 0.335 C 9NV 3 9NV O O O 0 1 N N N ? ? ? 0.732 2.179 -0.450 O 9NV 4 9NV CB CB C 0 1 N N N 8.811 2.915 -18.383 3.973 1.276 0.033 CB 9NV 5 9NV CG CG C 0 1 N N N 8.692 4.419 -18.198 4.888 0.053 0.120 CG 9NV 6 9NV CD CD C 0 1 N N N 10.063 5.057 -18.390 6.334 0.477 -0.147 CD 9NV 7 9NV OXT OXT O 0 1 N Y N ? ? ? 1.870 3.038 1.238 OXT 9NV 8 9NV S8 S8 S 0 1 N N N 7.085 1.068 -15.792 1.443 -1.529 -0.387 S8 9NV 9 9NV O9 O9 O 0 1 N N N 5.914 1.909 -15.811 1.129 -2.159 -1.622 O9 9NV 10 9NV O10 O10 O 0 1 N N N 6.888 -0.331 -15.517 2.312 -2.103 0.578 O10 9NV 11 9NV C11 C11 C 0 1 Y N N 8.287 1.696 -14.659 -0.092 -1.246 0.431 C11 9NV 12 9NV C12 C12 C 0 1 Y N N 7.937 2.818 -13.894 -0.259 -1.634 1.725 C12 9NV 13 9NV C13 C13 C 0 1 Y N N 8.856 3.389 -12.944 -1.465 -1.418 2.388 C13 9NV 14 9NV C14 C14 C 0 1 Y N N 10.129 2.835 -12.787 -2.511 -0.812 1.760 C14 9NV 15 9NV C15 C15 C 0 1 Y N N 10.564 1.657 -13.544 -2.375 -0.398 0.427 C15 9NV 16 9NV C16 C16 C 0 1 Y N N 9.626 1.057 -14.547 -1.147 -0.612 -0.247 C16 9NV 17 9NV C17 C17 C 0 1 Y N N 10.070 -0.105 -15.279 -1.008 -0.193 -1.582 C17 9NV 18 9NV C18 C18 C 0 1 Y N N 11.359 -0.668 -15.114 -2.047 0.419 -2.214 C18 9NV 19 9NV C19 C19 C 0 1 Y N N 12.291 -0.086 -14.155 -3.256 0.640 -1.561 C19 9NV 20 9NV C20 C20 C 0 1 Y N N 11.926 1.100 -13.354 -3.437 0.234 -0.257 C20 9NV 21 9NV N21 N21 N 0 1 N N N 12.798 1.745 -12.371 -4.652 0.459 0.388 N21 9NV 22 9NV C23 C23 C 0 1 N N N 14.022 2.325 -12.976 -4.922 1.897 0.514 C23 9NV 23 9NV C22 C22 C 0 1 N N N 13.244 0.821 -11.309 -5.751 -0.225 -0.308 C22 9NV 24 9NV H H H 0 1 N N N 7.471 0.199 -17.678 2.147 0.228 -1.694 H 9NV 25 9NV HA HA H 0 1 N N N 6.688 2.640 -17.861 2.472 0.334 1.258 HA 9NV 26 9NV HB1C HB1C H 0 0 N N N 9.520 2.558 -17.621 4.045 1.713 -0.963 HB1C 9NV 27 9NV HB2C HB2C H 0 0 N N N 9.113 2.785 -19.433 4.279 2.012 0.776 HB2C 9NV 28 9NV HG1C HG1C H 0 0 N N N 7.989 4.827 -18.939 4.816 -0.384 1.116 HG1C 9NV 29 9NV HG2C HG2C H 0 0 N N N 8.320 4.639 -17.186 4.583 -0.684 -0.623 HG2C 9NV 30 9NV HD1C HD1C H 0 0 N N N 10.249 5.211 -19.463 6.406 0.914 -1.143 HD1C 9NV 31 9NV HD2C HD2C H 0 0 N N N 10.092 6.026 -17.870 6.639 1.214 0.596 HD2C 9NV 32 9NV HD3C HD3C H 0 0 N N N 10.837 4.394 -17.975 6.986 -0.394 -0.084 HD3C 9NV 33 9NV H12 H12 H 0 1 N N N 6.960 3.262 -14.020 0.555 -2.117 2.245 H12 9NV 34 9NV H13 H13 H 0 1 N N N 8.562 4.244 -12.354 -1.572 -1.736 3.414 H13 9NV 35 9NV H14 H14 H 0 1 N N N 10.814 3.289 -12.086 -3.441 -0.652 2.286 H14 9NV 36 9NV H17 H17 H 0 1 N N N 9.391 -0.564 -15.982 -0.077 -0.356 -2.105 H17 9NV 37 9NV H18 H18 H 0 1 N N N 11.652 -1.528 -15.698 -1.931 0.738 -3.239 H18 9NV 38 9NV H19 H19 H 0 1 N N N 13.267 -0.531 -14.028 -4.064 1.127 -2.086 H19 9NV 39 9NV H221 H221 H 0 0 N N N 13.355 -0.191 -11.726 -5.558 -1.297 -0.325 H221 9NV 40 9NV H222 H222 H 0 0 N N N 14.211 1.161 -10.910 -6.687 -0.032 0.216 H222 9NV 41 9NV H223 H223 H 0 0 N N N 12.498 0.805 -10.501 -5.823 0.149 -1.329 H223 9NV 42 9NV H231 H231 H 0 0 N N N 13.866 2.469 -14.055 -4.964 2.347 -0.478 H231 9NV 43 9NV H232 H232 H 0 0 N N N 14.239 3.295 -12.505 -5.876 2.045 1.020 H232 9NV 44 9NV H233 H233 H 0 0 N N N 14.869 1.641 -12.816 -4.127 2.367 1.093 H233 9NV 45 9NV HXT HXT H 0 1 N Y N ? ? ? 1.277 3.801 1.222 HXT 9NV 46 # 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 9NV N CA SING N N 1 9NV N S8 SING N N 2 9NV CA CB SING N N 3 9NV CA C SING N N 4 9NV OXT C SING N N 5 9NV O C DOUB N N 6 9NV CB CG SING N N 7 9NV CG CD SING N N 8 9NV S8 O9 DOUB N N 9 9NV S8 O10 DOUB N N 10 9NV S8 C11 SING N N 11 9NV C11 C12 SING Y N 12 9NV C11 C16 DOUB Y N 13 9NV C12 C13 DOUB Y N 14 9NV C13 C14 SING Y N 15 9NV C14 C15 DOUB Y N 16 9NV C15 C16 SING Y N 17 9NV C15 C20 SING Y N 18 9NV C16 C17 SING Y N 19 9NV C17 C18 DOUB Y N 20 9NV C18 C19 SING Y N 21 9NV C19 C20 DOUB Y N 22 9NV C20 N21 SING N N 23 9NV N21 C22 SING N N 24 9NV N21 C23 SING N N 25 9NV N H SING N N 26 9NV CA HA SING N N 27 9NV CB HB1C SING N N 28 9NV CB HB2C SING N N 29 9NV CG HG1C SING N N 30 9NV CG HG2C SING N N 31 9NV CD HD1C SING N N 32 9NV CD HD2C SING N N 33 9NV CD HD3C SING N N 34 9NV C12 H12 SING N N 35 9NV C13 H13 SING N N 36 9NV C14 H14 SING N N 37 9NV C17 H17 SING N N 38 9NV C18 H18 SING N N 39 9NV C19 H19 SING N N 40 9NV C22 H221 SING N N 41 9NV C22 H222 SING N N 42 9NV C22 H223 SING N N 43 9NV C23 H231 SING N N 44 9NV C23 H232 SING N N 45 9NV C23 H233 SING N N 46 9NV OXT HXT SING N N 47 # 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 9NV SMILES ACDLabs 10.04 "O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCC" 9NV SMILES_CANONICAL CACTVS 3.352 "CCC[C@H](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O" 9NV SMILES CACTVS 3.352 "CCC[CH](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O" 9NV SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C" 9NV SMILES "OpenEye OEToolkits" 1.6.1 "CCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C" 9NV InChI InChI 1.03 "InChI=1S/C17H22N2O4S/c1-4-7-14(17(20)21)18-24(22,23)16-11-6-8-12-13(16)9-5-10-15(12)19(2)3/h5-6,8-11,14,18H,4,7H2,1-3H3,(H,20,21)/t14-/m0/s1" 9NV InChIKey InChI 1.03 XRCZZVVWVGSUGJ-AWEZNQCLSA-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 9NV "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-norvaline" 9NV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]pentanoic 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 9NV "Create component" 2010-10-28 EBI 9NV "Modify aromatic_flag" 2011-06-04 RCSB 9NV "Modify descriptor" 2011-06-04 RCSB #