data_9NE # _chem_comp.id 9NE _chem_comp.name DANSYL-L-GLUTAMATE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H20 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-29 _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 380.416 _chem_comp.one_letter_code E _chem_comp.three_letter_code 9NE _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 2XSI _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 9NE N N N 0 1 N N N 27.803 7.434 31.644 -1.533 0.118 -0.719 N 9NE 1 9NE CA CA C 0 1 N N S 27.458 6.091 32.050 -1.999 -0.735 0.377 CA 9NE 2 9NE C C C 0 1 N N N 27.660 5.193 30.850 -1.140 -1.971 0.452 C 9NE 3 9NE O O O 0 1 N Y N 26.680 5.052 29.995 -0.232 -2.123 -0.330 O 9NE 4 9NE CB CB C 0 1 N N N 25.999 6.141 32.590 -3.453 -1.139 0.126 CB 9NE 5 9NE CG CG C 0 1 N N N 25.842 7.072 33.808 -4.344 0.104 0.175 CG 9NE 6 9NE CD CD C 0 1 N N N 26.584 6.629 35.094 -5.776 -0.294 -0.072 CD 9NE 7 9NE OE1 OE1 O 0 1 N N N 27.216 7.486 35.747 -6.056 -1.454 -0.267 OE1 9NE 8 9NE OE2 OE2 O 0 1 N N N 26.524 5.412 35.423 -6.741 0.639 -0.076 OE2 9NE 9 9NE OXT OXT O 0 1 N Y N 28.739 4.653 30.671 -1.384 -2.902 1.387 OXT 9NE 10 9NE S1 S1 S 0 1 N N N 29.271 7.924 32.085 -0.853 1.591 -0.389 S1 9NE 11 9NE O2 O2 O 0 1 N N N 29.029 8.807 33.173 -0.542 2.180 -1.645 O2 9NE 12 9NE O3 O3 O 0 1 N N N 30.116 6.765 32.306 -1.691 2.214 0.574 O3 9NE 13 9NE C1 C1 C 0 1 Y N N 29.964 8.759 30.645 0.686 1.288 0.412 C1 9NE 14 9NE C2 C2 C 0 1 Y N N 29.940 8.061 29.468 0.888 1.712 1.690 C2 9NE 15 9NE C3 C3 C 0 1 Y N N 30.451 8.582 28.257 2.099 1.481 2.339 C3 9NE 16 9NE C4 C4 C 0 1 Y N N 31.002 9.829 28.218 3.115 0.823 1.714 C4 9NE 17 9NE C5 C5 C 0 1 Y N N 31.085 10.676 29.413 2.943 0.371 0.398 C5 9NE 18 9NE C6 C6 C 0 1 Y N N 30.548 10.157 30.711 1.710 0.601 -0.262 C6 9NE 19 9NE C7 C7 C 0 1 Y N N 30.642 11.018 31.868 1.535 0.144 -1.580 C7 9NE 20 9NE C8 C8 C 0 1 Y N N 31.213 12.285 31.760 2.544 -0.519 -2.210 C8 9NE 21 9NE C9 C9 C 0 1 Y N N 31.736 12.794 30.517 3.757 -0.756 -1.570 C9 9NE 22 9NE C10 C10 C 0 1 Y N N 31.688 12.026 29.338 3.974 -0.314 -0.282 C10 9NE 23 9NE N1 N1 N 0 1 N N N 32.208 12.507 28.060 5.192 -0.555 0.349 N1 9NE 24 9NE C11 C11 C 0 1 N N N 32.080 13.972 27.889 5.465 -1.997 0.433 C11 9NE 25 9NE C12 C12 C 0 1 N N N 33.659 12.195 27.849 6.286 0.148 -0.333 C12 9NE 26 9NE H H H 0 1 N N N 27.139 8.056 32.058 -1.620 -0.182 -1.637 H 9NE 27 9NE H111 H111 H 0 0 N N N 32.048 14.456 28.877 5.502 -2.419 -0.572 H111 9NE 28 9NE H112 H112 H 0 0 N N N 32.943 14.352 27.323 6.422 -2.157 0.929 H112 9NE 29 9NE H113 H113 H 0 0 N N N 31.153 14.197 27.341 4.674 -2.483 1.003 H113 9NE 30 9NE H121 H121 H 0 0 N N N 33.865 12.119 26.771 6.092 1.221 -0.320 H121 9NE 31 9NE H122 H122 H 0 0 N N N 34.273 12.997 28.284 7.226 -0.057 0.180 H122 9NE 32 9NE H123 H123 H 0 0 N N N 33.903 11.240 28.337 6.353 -0.196 -1.365 H123 9NE 33 9NE H2 H2 H 0 1 N N N 29.512 7.069 29.464 0.098 2.236 2.207 H2 9NE 34 9NE H3 H3 H 0 1 N N N 30.405 7.988 27.356 2.233 1.828 3.353 H3 9NE 35 9NE H4 H4 H 0 1 N N N 31.388 10.203 27.281 4.048 0.651 2.230 H4 9NE 36 9NE H7 H7 H 0 1 N N N 30.268 10.678 32.822 0.600 0.318 -2.092 H7 9NE 37 9NE H8 H8 H 0 1 N N N 31.265 12.908 32.640 2.400 -0.867 -3.222 H8 9NE 38 9NE H9 H9 H 0 1 N N N 32.172 13.782 30.490 4.542 -1.285 -2.092 H9 9NE 39 9NE HA HA H 0 1 N N N 28.085 5.683 32.857 -1.931 -0.188 1.318 HA 9NE 40 9NE HB1C HB1C H 0 0 N N N 25.345 6.509 31.786 -3.536 -1.608 -0.854 HB1C 9NE 41 9NE HB2C HB2C H 0 0 N N N 25.729 5.124 32.912 -3.772 -1.845 0.894 HB2C 9NE 42 9NE HXT HXT H 0 1 N Y N 28.716 4.159 29.860 -0.806 -3.678 1.396 HB 9NE 43 9NE HG1C HG1C H 0 0 N N N 26.238 8.058 33.522 -4.261 0.572 1.155 HG1C 9NE 44 9NE HG2C HG2C H 0 0 N N N 24.771 7.065 34.059 -4.025 0.809 -0.593 HG2C 9NE 45 9NE HE2 HE2 H 0 1 N N N 27.023 5.274 36.219 -7.645 0.335 -0.239 HE2 9NE 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 9NE S1 O2 DOUB N N 1 9NE S1 O3 DOUB N N 2 9NE S1 C1 SING N N 3 9NE S1 N SING N N 4 9NE OXT C SING N N 5 9NE N1 C10 SING N N 6 9NE N1 C11 SING N N 7 9NE N1 C12 SING N N 8 9NE C1 C2 SING Y N 9 9NE C1 C6 DOUB Y N 10 9NE C2 C3 DOUB Y N 11 9NE C3 C4 SING Y N 12 9NE C4 C5 DOUB Y N 13 9NE C5 C6 SING Y N 14 9NE C5 C10 SING Y N 15 9NE C6 C7 SING Y N 16 9NE C7 C8 DOUB Y N 17 9NE C8 C9 SING Y N 18 9NE C9 C10 DOUB Y N 19 9NE N CA SING N N 20 9NE CA C SING N N 21 9NE CA CB SING N N 22 9NE C O DOUB N N 23 9NE CB CG SING N N 24 9NE CG CD SING N N 25 9NE CD OE1 DOUB N N 26 9NE CD OE2 SING N N 27 9NE N H SING N N 28 9NE C11 H111 SING N N 29 9NE C11 H112 SING N N 30 9NE C11 H113 SING N N 31 9NE C12 H121 SING N N 32 9NE C12 H122 SING N N 33 9NE C12 H123 SING N N 34 9NE C2 H2 SING N N 35 9NE C3 H3 SING N N 36 9NE C4 H4 SING N N 37 9NE C7 H7 SING N N 38 9NE C8 H8 SING N N 39 9NE C9 H9 SING N N 40 9NE CA HA SING N N 41 9NE CB HB1C SING N N 42 9NE CB HB2C SING N N 43 9NE OXT HXT SING N N 44 9NE CG HG1C SING N N 45 9NE CG HG2C SING N N 46 9NE OE2 HE2 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 9NE SMILES ACDLabs 10.04 "O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCC(=O)O" 9NE SMILES_CANONICAL CACTVS 3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCC(O)=O)C(O)=O" 9NE SMILES CACTVS 3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCC(O)=O)C(O)=O" 9NE SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O" 9NE SMILES "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)O" 9NE InChI InChI 1.03 "InChI=1S/C17H20N2O6S/c1-19(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)18-13(17(22)23)9-10-16(20)21/h3-8,13,18H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t13-/m0/s1" 9NE InChIKey InChI 1.03 OXWKCHDQOLCMPE-ZDUSSCGKSA-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 9NE "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-glutamic acid" 9NE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]pentanedioic 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 9NE "Create component" 2010-10-29 EBI 9NE "Modify aromatic_flag" 2011-06-04 RCSB 9NE "Modify descriptor" 2011-06-04 RCSB #