data_9NR # _chem_comp.id 9NR _chem_comp.name DANSYL-L-ARGININE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C18 H25 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ARG _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 407.487 _chem_comp.one_letter_code R _chem_comp.three_letter_code 9NR _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 2XVW _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 9NR N N N 0 1 N N N 27.296 8.236 32.668 0.966 0.239 0.490 N 9NR 1 9NR CA CA C 0 1 N N S 25.855 7.900 32.513 1.359 -0.644 -0.612 CA 9NR 2 9NR C C C 0 1 N N N 25.152 8.209 33.829 0.327 -1.730 -0.777 C 9NR 3 9NR O O O 0 1 N N N 25.815 8.391 34.838 -0.637 -1.763 -0.050 O 9NR 4 9NR CB CB C 0 1 N N N 25.542 6.418 32.054 2.718 -1.274 -0.300 CB 9NR 5 9NR CG CG C 0 1 N N N 25.502 5.279 33.097 3.788 -0.181 -0.255 CG 9NR 6 9NR CD CD C 0 1 N N N 26.355 4.106 32.623 5.147 -0.812 0.056 CD 9NR 7 9NR NE NE N 0 1 N N N 27.240 3.606 33.670 6.172 0.234 0.099 NE 9NR 8 9NR CZ CZ C 0 1 N N N 28.108 2.608 33.515 7.480 -0.095 0.364 CZ 9NR 9 9NR NH1 NH1 N 0 1 N N N 28.228 1.993 32.341 8.392 0.835 0.402 NH1 9NR 10 9NR NH2 NH2 N 0 1 N N N 28.863 2.234 34.537 7.826 -1.407 0.588 NH2 9NR 11 9NR OXT OXT O 0 1 N Y N 23.857 8.266 33.743 0.480 -2.660 -1.733 OXT 9NR 12 9NR S1 S1 S 0 1 N N N 28.606 7.441 32.104 0.190 1.666 0.170 S1 9NR 13 9NR O2 O2 O 0 1 N N N 29.563 7.528 33.155 0.923 2.298 -0.871 O2 9NR 14 9NR O3 O3 O 0 1 N N N 28.241 6.116 31.734 -0.058 2.279 1.428 O3 9NR 15 9NR N1 N1 N 0 1 N N N 31.451 12.198 28.242 -5.819 -0.692 -0.018 N1 9NR 16 9NR C1 C1 C 0 1 Y N N 29.247 8.300 30.641 -1.387 1.263 -0.506 C1 9NR 17 9NR C2 C2 C 0 1 Y N N 29.146 7.629 29.408 -1.682 1.588 -1.795 C2 9NR 18 9NR C3 C3 C 0 1 Y N N 29.633 8.241 28.208 -2.923 1.277 -2.346 C3 9NR 19 9NR C4 C4 C 0 1 Y N N 30.211 9.495 28.238 -3.876 0.639 -1.611 C4 9NR 20 9NR C5 C5 C 0 1 Y N N 30.350 10.247 29.471 -3.608 0.289 -0.279 C5 9NR 21 9NR C6 C6 C 0 1 Y N N 29.863 9.648 30.735 -2.344 0.599 0.281 C6 9NR 22 9NR C7 C7 C 0 1 Y N N 30.008 10.407 31.950 -2.071 0.243 1.613 C7 9NR 23 9NR C8 C8 C 0 1 Y N N 30.594 11.671 31.952 -3.016 -0.400 2.352 C8 9NR 24 9NR C9 C9 C 0 1 Y N N 31.069 12.262 30.748 -4.260 -0.715 1.811 C9 9NR 25 9NR C10 C10 C 0 1 Y N N 30.968 11.591 29.508 -4.571 -0.372 0.513 C10 9NR 26 9NR C11 C11 C 0 1 N N N 31.586 13.677 28.305 -6.050 -2.142 0.017 C11 9NR 27 9NR C12 C12 C 0 1 N N N 32.773 11.678 27.753 -6.890 0.030 0.682 C12 9NR 28 9NR H H H 0 1 N N N 27.430 8.229 33.659 1.160 -0.013 1.406 H 9NR 29 9NR HXT HXT H 0 1 N Y N 23.491 8.474 34.595 -0.207 -3.337 -1.801 HXT 9NR 30 9NR H111 H111 H 0 0 N N N 31.619 13.998 29.357 -6.010 -2.491 1.049 H111 9NR 31 9NR H112 H112 H 0 0 N N N 32.514 13.982 27.799 -7.031 -2.364 -0.403 H112 9NR 32 9NR H113 H113 H 0 0 N N N 30.725 14.145 27.806 -5.282 -2.647 -0.567 H113 9NR 33 9NR H121 H121 H 0 0 N N N 32.736 11.551 26.661 -6.731 1.103 0.580 H121 9NR 34 9NR H122 H122 H 0 0 N N N 33.567 12.394 28.012 -7.853 -0.238 0.247 H122 9NR 35 9NR H123 H123 H 0 0 N N N 32.984 10.708 28.228 -6.880 -0.241 1.738 H123 9NR 36 9NR H2 H2 H 0 1 N N N 28.699 6.647 29.366 -0.943 2.094 -2.398 H2 9NR 37 9NR H3 H3 H 0 1 N N N 29.547 7.715 27.268 -3.132 1.545 -3.371 H3 9NR 38 9NR H4 H4 H 0 1 N N N 30.570 9.929 27.316 -4.834 0.405 -2.051 H4 9NR 39 9NR H7 H7 H 0 1 N N N 29.655 9.987 32.880 -1.112 0.479 2.050 H7 9NR 40 9NR H8 H8 H 0 1 N N N 30.689 12.211 32.882 -2.798 -0.669 3.375 H8 9NR 41 9NR H9 H9 H 0 1 N N N 31.516 13.244 30.782 -4.992 -1.226 2.419 H9 9NR 42 9NR HA HA H 0 1 N N N 25.478 8.519 31.686 1.429 -0.066 -1.533 HA 9NR 43 9NR HB1C HB1C H 0 0 N N N 24.543 6.446 31.594 2.672 -1.778 0.665 HB1C 9NR 44 9NR HB2C HB2C H 0 0 N N N 26.400 6.157 31.417 2.969 -1.997 -1.076 HB2C 9NR 45 9NR HG1C HG1C H 0 0 N N N 25.895 5.650 34.055 3.834 0.322 -1.221 HG1C 9NR 46 9NR HG2C HG2C H 0 0 N N N 24.463 4.942 33.224 3.537 0.542 0.520 HG2C 9NR 47 9NR HD1C HD1C H 0 0 N N N 25.686 3.290 32.312 5.101 -1.315 1.021 HD1C 9NR 48 9NR HD2C HD2C H 0 0 N N N 26.982 4.458 31.790 5.398 -1.535 -0.720 HD2C 9NR 49 9NR HH11 HH11 H 0 0 N N N 28.918 1.271 32.389 9.315 0.602 0.589 HH11 9NR 50 9NR HH21 HH21 H 0 0 N N N 28.663 2.788 35.346 7.148 -2.099 0.560 HH21 9NR 51 9NR HH22 HH22 H 0 0 N N N 29.540 1.499 34.505 8.749 -1.640 0.775 HH22 9NR 52 9NR HE HE H 0 1 N N N 27.191 4.044 34.568 5.928 1.160 -0.059 HE 9NR 53 # 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 9NR S1 O2 DOUB N N 1 9NR S1 O3 DOUB N N 2 9NR S1 C1 SING N N 3 9NR S1 N SING N N 4 9NR OXT C SING N N 5 9NR N1 C10 SING N N 6 9NR N1 C11 SING N N 7 9NR N1 C12 SING N N 8 9NR C1 C2 SING Y N 9 9NR C1 C6 DOUB Y N 10 9NR C2 C3 DOUB Y N 11 9NR C3 C4 SING Y N 12 9NR C4 C5 DOUB Y N 13 9NR C5 C6 SING Y N 14 9NR C5 C10 SING Y N 15 9NR C6 C7 SING Y N 16 9NR C7 C8 DOUB Y N 17 9NR C8 C9 SING Y N 18 9NR C9 C10 DOUB Y N 19 9NR N CA SING N N 20 9NR CA C SING N N 21 9NR CA CB SING N N 22 9NR C O DOUB N N 23 9NR CB CG SING N N 24 9NR CG CD SING N N 25 9NR CD NE SING N N 26 9NR NE CZ SING N N 27 9NR CZ NH1 DOUB N N 28 9NR CZ NH2 SING N N 29 9NR N H SING N N 30 9NR OXT HXT SING N N 31 9NR C11 H111 SING N N 32 9NR C11 H112 SING N N 33 9NR C11 H113 SING N N 34 9NR C12 H121 SING N N 35 9NR C12 H122 SING N N 36 9NR C12 H123 SING N N 37 9NR C2 H2 SING N N 38 9NR C3 H3 SING N N 39 9NR C4 H4 SING N N 40 9NR C7 H7 SING N N 41 9NR C8 H8 SING N N 42 9NR C9 H9 SING N N 43 9NR CA HA SING N N 44 9NR CB HB1C SING N N 45 9NR CB HB2C SING N N 46 9NR CG HG1C SING N N 47 9NR CG HG2C SING N N 48 9NR CD HD1C SING N N 49 9NR CD HD2C SING N N 50 9NR NH1 HH11 SING N N 51 9NR NH2 HH21 SING N N 52 9NR NH2 HH22 SING N N 53 9NR NE HE SING N N 54 # 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 9NR SMILES ACDLabs 10.04 "O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCNC(=[N@H])N" 9NR SMILES_CANONICAL CACTVS 3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCCNC(N)=N)C(O)=O" 9NR SMILES CACTVS 3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCCNC(N)=N)C(O)=O" 9NR SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)O" 9NR SMILES "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=N)N)C(=O)O" 9NR InChI InChI 1.03 "InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21)/t14-/m0/s1" 9NR InChIKey InChI 1.03 HRBPBWKDJGGGCX-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 9NR "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-arginine" 9NR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-5-carbamimidamido-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 9NR "Create component" 2010-10-28 EBI 9NR "Modify aromatic_flag" 2011-06-04 RCSB 9NR "Modify descriptor" 2011-06-04 RCSB #