data_9DS # _chem_comp.id 9DS _chem_comp.name DANSYL-L-SARCOSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H18 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-27 _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 322.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9DS _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 2XVQ _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 9DS N N N 0 1 N N N 55.367 32.725 76.554 2.732 0.254 0.731 N 9DS 1 9DS CA CA C 0 1 N N N 54.603 32.866 77.766 3.507 1.086 -0.192 CA 9DS 2 9DS C C C 0 1 N N N 54.410 31.492 78.345 4.752 0.347 -0.610 C 9DS 3 9DS O O O 0 1 N N N 55.529 30.870 78.622 4.972 -0.759 -0.177 O 9DS 4 9DS OXT OXT O 0 1 N Y N 53.277 31.030 78.485 5.619 0.920 -1.460 OXT 9DS 5 9DS C6 C6 C 0 1 N N N 56.852 32.903 76.607 3.046 0.259 2.162 C6 9DS 6 9DS S8 S8 S 0 1 N N N 54.603 32.791 75.122 1.500 -0.693 0.158 S8 9DS 7 9DS O9 O9 O 0 1 N N N 54.495 31.459 74.654 1.803 -0.964 -1.204 O9 9DS 8 9DS O10 O10 O 0 1 N N N 53.405 33.535 75.266 1.294 -1.712 1.126 O10 9DS 9 9DS C11 C11 C 0 1 Y N N 55.611 33.729 73.965 0.041 0.294 0.155 C11 9DS 10 9DS C12 C12 C 0 1 Y N N 56.507 32.981 73.190 0.128 1.645 0.298 C12 9DS 11 9DS C13 C13 C 0 1 Y N N 57.361 33.614 72.255 -1.015 2.442 0.298 C13 9DS 12 9DS C14 C14 C 0 1 Y N N 57.321 34.975 72.048 -2.252 1.891 0.157 C14 9DS 13 9DS C15 C15 C 0 1 Y N N 56.429 35.805 72.817 -2.381 0.502 0.007 C15 9DS 14 9DS C16 C16 C 0 1 Y N N 55.489 35.180 73.794 -1.219 -0.309 0.001 C16 9DS 15 9DS C17 C17 C 0 1 Y N N 54.610 36.038 74.539 -1.347 -1.700 -0.154 C17 9DS 16 9DS C18 C18 C 0 1 Y N N 54.577 37.406 74.313 -2.580 -2.257 -0.301 C18 9DS 17 9DS C19 C19 C 0 1 Y N N 55.471 38.019 73.352 -3.729 -1.471 -0.302 C19 9DS 18 9DS C20 C20 C 0 1 Y N N 56.367 37.244 72.596 -3.648 -0.105 -0.142 C20 9DS 19 9DS N21 N21 N 0 1 N N N 57.288 37.831 71.618 -4.804 0.673 -0.143 N21 9DS 20 9DS C23 C23 C 0 1 N N N 56.674 38.870 70.778 -5.489 0.595 -1.440 C23 9DS 21 9DS C22 C22 C 0 1 N N N 58.457 38.469 72.222 -5.702 0.283 0.951 C22 9DS 22 9DS HA HA H 0 1 N N N 53.627 33.324 77.546 3.786 2.016 0.303 HA 9DS 23 9DS HA2 HA2 H 0 1 N N N 55.131 33.514 78.481 2.904 1.310 -1.073 HA2 9DS 24 9DS H61C H61C H 0 0 N N N 57.253 32.947 75.584 3.710 -0.574 2.391 H61C 9DS 25 9DS H62C H62C H 0 0 N N N 57.090 33.838 77.134 3.536 1.197 2.423 H62C 9DS 26 9DS H63C H63C H 0 0 N N N 57.304 32.055 77.142 2.125 0.159 2.737 H63C 9DS 27 9DS H12 H12 H 0 1 N N N 56.547 31.908 73.307 1.098 2.106 0.412 H12 9DS 28 9DS H13 H13 H 0 1 N N N 58.061 33.015 71.691 -0.918 3.511 0.413 H13 9DS 29 9DS H14 H14 H 0 1 N N N 57.963 35.423 71.304 -3.130 2.520 0.160 H14 9DS 30 9DS H17 H17 H 0 1 N N N 53.962 35.609 75.290 -0.467 -2.326 -0.155 H17 9DS 31 9DS H18 H18 H 0 1 N N N 53.877 38.021 74.859 -2.668 -3.327 -0.420 H18 9DS 32 9DS H19 H19 H 0 1 N N N 55.449 39.090 73.214 -4.695 -1.939 -0.421 H19 9DS 33 9DS H221 H221 H 0 0 N N N 59.227 38.629 71.452 -5.192 0.417 1.905 H221 9DS 34 9DS H222 H222 H 0 0 N N N 58.164 39.437 72.654 -6.596 0.906 0.927 H222 9DS 35 9DS H223 H223 H 0 0 N N N 58.860 37.821 73.014 -5.984 -0.763 0.834 H223 9DS 36 9DS H231 H231 H 0 0 N N N 56.521 39.781 71.375 -5.764 -0.440 -1.644 H231 9DS 37 9DS H232 H232 H 0 0 N N N 57.337 39.095 69.930 -6.388 1.211 -1.414 H232 9DS 38 9DS H233 H233 H 0 0 N N N 55.705 38.511 70.401 -4.824 0.955 -2.225 H233 9DS 39 9DS HXT HXT H 0 1 N Y N 53.335 30.146 78.827 6.405 0.409 -1.696 HXT 9DS 40 # 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 9DS C OXT SING N N 1 9DS C O DOUB N N 2 9DS C CA SING N N 3 9DS C6 N SING N N 4 9DS N S8 SING N N 5 9DS N CA SING N N 6 9DS S8 O9 DOUB N N 7 9DS S8 O10 DOUB N N 8 9DS S8 C11 SING N N 9 9DS C11 C12 SING Y N 10 9DS C11 C16 DOUB Y N 11 9DS C12 C13 DOUB Y N 12 9DS C13 C14 SING Y N 13 9DS C14 C15 DOUB Y N 14 9DS C15 C16 SING Y N 15 9DS C15 C20 SING Y N 16 9DS C16 C17 SING Y N 17 9DS C17 C18 DOUB Y N 18 9DS C18 C19 SING Y N 19 9DS C19 C20 DOUB Y N 20 9DS C20 N21 SING N N 21 9DS N21 C22 SING N N 22 9DS N21 C23 SING N N 23 9DS CA HA SING N N 24 9DS CA HA2 SING N N 25 9DS C6 H61C SING N N 26 9DS C6 H62C SING N N 27 9DS C6 H63C SING N N 28 9DS C12 H12 SING N N 29 9DS C13 H13 SING N N 30 9DS C14 H14 SING N N 31 9DS C17 H17 SING N N 32 9DS C18 H18 SING N N 33 9DS C19 H19 SING N N 34 9DS C22 H221 SING N N 35 9DS C22 H222 SING N N 36 9DS C22 H223 SING N N 37 9DS C23 H231 SING N N 38 9DS C23 H232 SING N N 39 9DS C23 H233 SING N N 40 9DS OXT HXT SING N N 41 # 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 9DS SMILES ACDLabs 10.04 "O=C(O)CN(C)S(=O)(=O)c1cccc2c1cccc2N(C)C" 9DS SMILES_CANONICAL CACTVS 3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N(C)CC(O)=O" 9DS SMILES CACTVS 3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N(C)CC(O)=O" 9DS SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)[N@@](C)CC(=O)O" 9DS SMILES "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)N(C)CC(=O)O" 9DS InChI InChI 1.03 "InChI=1S/C15H18N2O4S/c1-16(2)13-8-4-7-12-11(13)6-5-9-14(12)22(20,21)17(3)10-15(18)19/h4-9H,10H2,1-3H3,(H,18,19)" 9DS InChIKey InChI 1.03 BRLJKBOXIVONAG-UHFFFAOYSA-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 9DS "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-N-methylglycine" 9DS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(5-dimethylaminonaphthalen-1-yl)sulfonyl-methyl-amino]ethanoic 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 9DS "Create component" 2010-10-27 EBI 9DS "Modify aromatic_flag" 2011-06-04 RCSB 9DS "Modify descriptor" 2011-06-04 RCSB #