data_WW7 # _chem_comp.id WW7 _chem_comp.name "N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 Cl N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 340.868 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WW7 _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 1MUX _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 WW7 S1 S1 S 0 1 N N N -38.346 -6.992 -13.497 2.487 0.171 -0.628 S1 WW7 1 WW7 O1 O1 O 0 1 N N N -38.727 -7.569 -12.242 2.936 1.307 -1.353 O1 WW7 2 WW7 O2 O2 O 0 1 N N N -39.188 -7.186 -14.637 3.309 -0.902 -0.190 O2 WW7 3 WW7 N1 N1 N 0 1 N N N -38.413 -5.278 -13.206 1.759 0.765 0.734 N1 WW7 4 WW7 C4 C4 C 0 1 Y N N -33.778 -8.040 -14.107 -0.748 -1.763 -3.188 C4 WW7 5 WW7 C3 C3 C 0 1 Y N N -34.358 -7.743 -12.807 0.266 -2.498 -2.657 C3 WW7 6 WW7 C2 C2 C 0 1 Y N N -35.782 -7.440 -12.682 1.252 -1.900 -1.875 C2 WW7 7 WW7 C1 C1 C 0 1 Y N N -36.658 -7.425 -13.841 1.229 -0.563 -1.620 C1 WW7 8 WW7 C9 C9 C 0 1 Y N N -36.104 -7.723 -15.168 0.194 0.227 -2.147 C9 WW7 9 WW7 C10 C10 C 0 1 Y N N -34.621 -8.039 -15.292 -0.805 -0.380 -2.947 C10 WW7 10 WW7 CL1 CL1 CL 0 0 N N N -32.381 -8.733 -16.843 -3.077 -0.310 -4.457 CL1 WW7 11 WW7 C5 C5 C 0 1 Y N N -34.057 -8.368 -16.595 -1.837 0.412 -3.480 C5 WW7 12 WW7 C6 C6 C 0 1 Y N N -34.912 -8.395 -17.767 -1.860 1.750 -3.224 C6 WW7 13 WW7 C7 C7 C 0 1 Y N N -36.335 -8.087 -17.659 -0.873 2.347 -2.442 C7 WW7 14 WW7 C8 C8 C 0 1 Y N N -36.932 -7.754 -16.372 0.140 1.611 -1.910 C8 WW7 15 WW7 C11 C11 C 0 1 N N N -37.766 -4.724 -12.016 1.130 -0.151 1.688 C11 WW7 16 WW7 C12 C12 C 0 1 N N N -38.085 -3.235 -11.920 0.646 0.635 2.908 C12 WW7 17 WW7 C14 C14 C 0 1 N N N -37.820 -1.182 -10.544 -0.494 0.463 5.124 C14 WW7 18 WW7 C13 C13 C 0 1 N N N -37.422 -2.649 -10.676 -0.009 -0.322 3.904 C13 WW7 19 WW7 C15 C15 C 0 1 N N N -37.166 -0.582 -9.303 -1.150 -0.493 6.121 C15 WW7 20 WW7 C16 C16 C 0 1 N N N -37.606 0.872 -9.161 -1.634 0.292 7.341 C16 WW7 21 WW7 N2 N2 N 0 1 N N N -36.988 1.554 -8.032 -2.264 -0.627 8.297 N2 WW7 22 WW7 HN1 HN1 H 0 1 N N N -39.385 -4.996 -13.202 1.748 1.721 0.901 HN1 WW7 23 WW7 H4 H4 H 0 1 N N N -32.727 -8.264 -14.212 -1.505 -2.240 -3.793 H4 WW7 24 WW7 H3 H3 H 0 1 N N N -33.733 -7.761 -11.926 0.308 -3.561 -2.844 H3 WW7 25 WW7 H2 H2 H 0 1 N N N -36.205 -7.224 -11.716 2.047 -2.506 -1.465 H2 WW7 26 WW7 H6 H6 H 0 1 N N N -34.489 -8.664 -18.720 -2.653 2.356 -3.634 H6 WW7 27 WW7 H7 H7 H 0 1 N N N -36.949 -8.109 -18.545 -0.914 3.410 -2.255 H7 WW7 28 WW7 H8 H8 H 0 1 N N N -37.985 -7.545 -16.342 0.898 2.088 -1.306 H8 WW7 29 WW7 H111 1H11 H 0 0 N N N -38.147 -5.229 -11.139 1.856 -0.900 2.004 H111 WW7 30 WW7 H112 2H11 H 0 0 N N N -36.695 -4.860 -12.073 0.282 -0.644 1.213 H112 WW7 31 WW7 H121 1H12 H 0 0 N N N -37.714 -2.729 -12.798 -0.079 1.384 2.592 H121 WW7 32 WW7 H122 2H12 H 0 0 N N N -39.154 -3.102 -11.853 1.494 1.128 3.383 H122 WW7 33 WW7 H141 1H14 H 0 0 N N N -38.894 -1.108 -10.456 -1.220 1.213 4.809 H141 WW7 34 WW7 H142 2H14 H 0 0 N N N -37.494 -0.641 -11.419 0.354 0.956 5.599 H142 WW7 35 WW7 H131 1H13 H 0 0 N N N -37.751 -3.191 -9.802 0.716 -1.072 4.220 H131 WW7 36 WW7 H132 2H13 H 0 0 N N N -36.350 -2.726 -10.767 -0.858 -0.815 3.430 H132 WW7 37 WW7 H151 1H15 H 0 0 N N N -37.470 -1.139 -8.427 -0.424 -1.243 6.436 H151 WW7 38 WW7 H152 2H15 H 0 0 N N N -36.091 -0.627 -9.404 -1.998 -0.986 5.646 H152 WW7 39 WW7 H161 1H16 H 0 0 N N N -38.677 0.912 -9.022 -2.360 1.042 7.025 H161 WW7 40 WW7 H162 2H16 H 0 0 N N N -37.341 1.412 -10.055 -0.786 0.785 7.815 H162 WW7 41 WW7 HN21 1HN2 H 0 0 N N N -37.137 1.040 -7.172 -2.567 -0.067 9.081 HN21 WW7 42 WW7 HN22 2HN2 H 0 0 N N N -35.990 1.634 -8.177 -3.099 -0.979 7.854 HN22 WW7 43 # 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 WW7 S1 O1 DOUB N N 1 WW7 S1 O2 DOUB N N 2 WW7 S1 N1 SING N N 3 WW7 S1 C1 SING N N 4 WW7 N1 C11 SING N N 5 WW7 N1 HN1 SING N N 6 WW7 C4 C3 DOUB Y N 7 WW7 C4 C10 SING Y N 8 WW7 C4 H4 SING N N 9 WW7 C3 C2 SING Y N 10 WW7 C3 H3 SING N N 11 WW7 C2 C1 DOUB Y N 12 WW7 C2 H2 SING N N 13 WW7 C1 C9 SING Y N 14 WW7 C9 C10 DOUB Y N 15 WW7 C9 C8 SING Y N 16 WW7 C10 C5 SING Y N 17 WW7 CL1 C5 SING N N 18 WW7 C5 C6 DOUB Y N 19 WW7 C6 C7 SING Y N 20 WW7 C6 H6 SING N N 21 WW7 C7 C8 DOUB Y N 22 WW7 C7 H7 SING N N 23 WW7 C8 H8 SING N N 24 WW7 C11 C12 SING N N 25 WW7 C11 H111 SING N N 26 WW7 C11 H112 SING N N 27 WW7 C12 C13 SING N N 28 WW7 C12 H121 SING N N 29 WW7 C12 H122 SING N N 30 WW7 C14 C13 SING N N 31 WW7 C14 C15 SING N N 32 WW7 C14 H141 SING N N 33 WW7 C14 H142 SING N N 34 WW7 C13 H131 SING N N 35 WW7 C13 H132 SING N N 36 WW7 C15 C16 SING N N 37 WW7 C15 H151 SING N N 38 WW7 C15 H152 SING N N 39 WW7 C16 N2 SING N N 40 WW7 C16 H161 SING N N 41 WW7 C16 H162 SING N N 42 WW7 N2 HN21 SING N N 43 WW7 N2 HN22 SING N N 44 # 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 WW7 SMILES ACDLabs 10.04 "O=S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN" WW7 SMILES_CANONICAL CACTVS 3.341 "NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12" WW7 SMILES CACTVS 3.341 "NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12" WW7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN" WW7 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN" WW7 InChI InChI 1.03 "InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2" WW7 InChIKey InChI 1.03 IDEHCMNLNCJQST-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 WW7 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide" WW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(6-aminohexyl)-5-chloro-naphthalene-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 WW7 "Create component" 1999-07-08 RCSB WW7 "Modify descriptor" 2011-06-04 RCSB #