data_MNS # _chem_comp.id MNS _chem_comp.name "5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DANSYLAMIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 250.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MNS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OKL _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 MNS C1 C1 C 0 1 Y N N -5.267 2.011 15.709 -0.618 -0.043 -1.297 C1 MNS 1 MNS C2 C2 C 0 1 Y N N -4.551 1.523 14.598 -1.977 -0.006 -1.239 C2 MNS 2 MNS C3 C3 C 0 1 Y N N -4.085 2.433 13.654 -2.641 0.029 -0.014 C3 MNS 3 MNS C4 C4 C 0 1 Y N N -4.327 3.804 13.810 -1.949 0.033 1.157 C4 MNS 4 MNS C4A C4A C 0 1 Y N N -5.037 4.365 14.897 -0.546 0.001 1.136 C4A MNS 5 MNS C5 C5 C 0 1 Y N N -5.294 5.766 15.074 0.204 0.015 2.331 C5 MNS 6 MNS C6 C6 C 0 1 Y N N -6.016 6.186 16.207 1.581 -0.018 2.265 C6 MNS 7 MNS C7 C7 C 0 1 Y N N -6.491 5.276 17.166 2.234 -0.059 1.037 C7 MNS 8 MNS C8 C8 C 0 1 Y N N -6.233 3.905 16.983 1.534 -0.068 -0.130 C8 MNS 9 MNS C8A C8A C 0 1 Y N N -5.513 3.424 15.865 0.129 -0.034 -0.107 C8A MNS 10 MNS N N N 0 1 N N N -4.782 6.764 14.034 -0.439 0.056 3.566 N MNS 11 MNS CM1 CM1 C 0 1 N N N -3.576 6.860 14.110 -0.039 -1.156 4.291 CM1 MNS 12 MNS CM2 CM2 C 0 1 N N N -5.469 6.622 12.900 0.129 1.194 4.300 CM2 MNS 13 MNS S S S 0 1 N N N -5.860 0.929 16.897 0.199 -0.087 -2.857 S MNS 14 MNS O1S O1S O 0 1 N N N -7.349 1.047 16.967 1.085 -1.196 -2.798 O1S MNS 15 MNS O2S O2S O 0 1 N N N -5.251 1.273 18.220 -0.817 0.101 -3.832 O2S MNS 16 MNS N3S N3S N 0 1 N N N -5.486 -0.470 16.524 1.164 1.255 -2.949 N3S MNS 17 MNS H2 H2 H 0 1 N N N -4.358 0.444 14.469 -2.550 -0.008 -2.154 H2 MNS 18 MNS H3 H3 H 0 1 N N N -3.522 2.066 12.779 -3.721 0.054 0.004 H3 MNS 19 MNS H4 H4 H 0 1 N N N -3.935 4.480 13.031 -2.477 0.060 2.099 H4 MNS 20 MNS H6 H6 H 0 1 N N N -6.215 7.261 16.347 2.160 -0.011 3.177 H6 MNS 21 MNS H7 H7 H 0 1 N N N -7.055 5.630 18.044 3.313 -0.085 1.010 H7 MNS 22 MNS H8 H8 H 0 1 N N N -6.604 3.189 17.735 2.058 -0.099 -1.074 H8 MNS 23 MNS HM11 1HM1 H 0 0 N N N -3.202 7.587 13.351 -0.519 -1.169 5.269 HM11 MNS 24 MNS HM12 2HM1 H 0 0 N N N -3.241 7.122 15.140 -0.343 -2.036 3.725 HM12 MNS 25 MNS HM13 3HM1 H 0 0 N N N -3.071 5.869 14.022 1.043 -1.163 4.419 HM13 MNS 26 MNS HM21 1HM2 H 0 0 N N N -5.095 7.349 12.141 -0.142 2.123 3.798 HM21 MNS 27 MNS HM22 2HM2 H 0 0 N N N -5.445 5.572 12.523 -0.263 1.203 5.317 HM22 MNS 28 MNS HM23 3HM2 H 0 0 N N N -6.568 6.710 13.061 1.214 1.101 4.331 HM23 MNS 29 MNS HN31 1HN3 H 0 0 N N N -5.839 -1.114 17.231 1.702 1.412 -3.740 HN31 MNS 30 MNS HN32 2HN3 H 0 0 N N N -4.482 -0.574 16.372 1.192 1.883 -2.210 HN32 MNS 31 # # 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 MNS C1 C2 DOUB Y N 1 MNS C1 C8A SING Y N 2 MNS C1 S SING N N 3 MNS C2 C3 SING Y N 4 MNS C2 H2 SING N N 5 MNS C3 C4 DOUB Y N 6 MNS C3 H3 SING N N 7 MNS C4 C4A SING Y N 8 MNS C4 H4 SING N N 9 MNS C4A C5 DOUB Y N 10 MNS C4A C8A SING Y N 11 MNS C5 C6 SING Y N 12 MNS C5 N SING N N 13 MNS C6 C7 DOUB Y N 14 MNS C6 H6 SING N N 15 MNS C7 C8 SING Y N 16 MNS C7 H7 SING N N 17 MNS C8 C8A DOUB Y N 18 MNS C8 H8 SING N N 19 MNS N CM1 SING N N 20 MNS N CM2 SING N N 21 MNS CM1 HM11 SING N N 22 MNS CM1 HM12 SING N N 23 MNS CM1 HM13 SING N N 24 MNS CM2 HM21 SING N N 25 MNS CM2 HM22 SING N N 26 MNS CM2 HM23 SING N N 27 MNS S O1S DOUB N N 28 MNS S O2S DOUB N N 29 MNS S N3S SING N N 30 MNS N3S HN31 SING N N 31 MNS N3S HN32 SING N N 32 # # 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 MNS SMILES ACDLabs 10.04 "O=S(=O)(c1cccc2c1cccc2N(C)C)N" MNS SMILES_CANONICAL CACTVS 3.341 "CN(C)c1cccc2c1cccc2[S](N)(=O)=O" MNS SMILES CACTVS 3.341 "CN(C)c1cccc2c1cccc2[S](N)(=O)=O" MNS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)N" MNS SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)N" MNS InChI InChI 1.03 "InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)" MNS InChIKey InChI 1.03 TYNBFJJKZPTRKS-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 MNS "SYSTEMATIC NAME" ACDLabs 10.04 "5-(dimethylamino)naphthalene-1-sulfonamide" MNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-dimethylaminonaphthalene-1-sulfonamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MNS "Create component" 1999-07-08 RCSB MNS "Modify descriptor" 2011-06-04 RCSB MNS "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MNS _pdbx_chem_comp_synonyms.name DANSYLAMIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##