data_CM6 # _chem_comp.id CM6 _chem_comp.name "(2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-17 _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 425.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CM6 _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 ? _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 CM6 O1 O1 O 0 1 N N N -16.521 -2.982 69.909 2.605 -1.173 1.037 O1 CM6 1 CM6 C1 C1 C 0 1 N N N -15.992 -2.058 69.300 2.266 -0.582 0.033 C1 CM6 2 CM6 N1 N1 N 0 1 N N N -15.716 -2.100 67.998 3.186 0.057 -0.716 N1 CM6 3 CM6 C2 C2 C 0 1 Y N N -16.010 -3.127 67.162 4.509 0.135 -0.279 C2 CM6 4 CM6 C3 C3 C 0 1 Y N N -15.608 -2.999 65.828 5.563 0.157 -1.192 C3 CM6 5 CM6 C4 C4 C 0 1 Y N N -15.903 -4.004 64.974 6.857 0.235 -0.720 C4 CM6 6 CM6 N2 N2 N 0 1 Y N N -16.566 -5.070 65.431 7.102 0.289 0.576 N2 CM6 7 CM6 C5 C5 C 0 1 Y N N -16.972 -5.238 66.701 6.132 0.272 1.471 C5 CM6 8 CM6 C6 C6 C 0 1 Y N N -16.708 -4.284 67.597 4.811 0.200 1.080 C6 CM6 9 CM6 C7 C7 C 0 1 N N S -15.651 -0.816 70.006 0.817 -0.569 -0.380 C7 CM6 10 CM6 N3 N3 N 0 1 N N N -16.712 -0.534 70.988 0.026 -1.335 0.588 N3 CM6 11 CM6 S1 S1 S 0 1 N N N -18.209 0.039 70.458 -1.246 -2.260 0.070 S1 CM6 12 CM6 O2 O2 O 0 1 N N N -18.952 0.284 71.641 -1.815 -2.825 1.243 O2 CM6 13 CM6 O3 O3 O 0 1 N N N -17.868 1.087 69.545 -0.760 -2.996 -1.044 O3 CM6 14 CM6 C8 C8 C 0 1 Y N N -19.088 -1.213 69.546 -2.466 -1.165 -0.574 C8 CM6 15 CM6 C9 C9 C 0 1 Y N N -19.363 -1.038 68.195 -2.781 -1.201 -1.891 C9 CM6 16 CM6 C10 C10 C 0 1 Y N N -20.052 -2.034 67.443 -3.742 -0.349 -2.436 C10 CM6 17 CM6 C11 C11 C 0 1 Y N N -20.470 -3.214 68.024 -4.404 0.552 -1.672 C11 CM6 18 CM6 C12 C12 C 0 1 Y N N -20.216 -3.463 69.426 -4.126 0.646 -0.283 C12 CM6 19 CM6 N4 N4 N 0 1 Y N N -20.528 -4.522 70.172 -4.656 1.453 0.634 N4 CM6 20 CM6 S2 S2 S 0 1 Y N N -19.991 -4.220 71.619 -3.955 1.095 1.990 S2 CM6 21 CM6 N5 N5 N 0 1 Y N N -19.339 -2.798 71.484 -2.962 -0.050 1.594 N5 CM6 22 CM6 C13 C13 C 0 1 Y N N -19.503 -2.430 70.213 -3.124 -0.249 0.288 C13 CM6 23 CM6 C14 C14 C 0 1 Y N N -14.276 -0.979 70.602 0.319 0.852 -0.422 C14 CM6 24 CM6 C15 C15 C 0 1 Y N N -13.230 -0.187 70.094 0.226 1.516 -1.631 C15 CM6 25 CM6 C16 C16 C 0 1 Y N N -11.931 -0.323 70.618 -0.230 2.821 -1.670 C16 CM6 26 CM6 C17 C17 C 0 1 Y N N -11.678 -1.250 71.646 -0.594 3.461 -0.500 C17 CM6 27 CM6 C18 C18 C 0 1 Y N N -12.725 -2.048 72.155 -0.502 2.797 0.708 C18 CM6 28 CM6 C19 C19 C 0 1 Y N N -14.022 -1.913 71.634 -0.050 1.491 0.747 C19 CM6 29 CM6 H1 H1 H 0 1 N N N -15.253 -1.307 67.603 2.928 0.463 -1.558 H1 CM6 30 CM6 H3 H3 H 0 1 N N N -15.077 -2.121 65.490 5.369 0.112 -2.253 H3 CM6 31 CM6 H4 H4 H 0 1 N N N -15.607 -3.946 63.937 7.679 0.252 -1.419 H4 CM6 32 CM6 H5 H5 H 0 1 N N N -17.504 -6.132 66.993 6.376 0.318 2.522 H5 CM6 33 CM6 H6 H6 H 0 1 N N N -17.018 -4.390 68.626 4.022 0.187 1.817 H6 CM6 34 CM6 H7 H7 H 0 1 N N N -15.605 0.058 69.340 0.717 -1.019 -1.368 H7 CM6 35 CM6 HA HA H 0 1 N N N -16.894 -1.398 71.458 0.248 -1.299 1.531 HA CM6 36 CM6 H9 H9 H 0 1 N N N -19.048 -0.129 67.705 -2.275 -1.906 -2.535 H9 CM6 37 CM6 H10 H10 H 0 1 N N N -20.251 -1.861 66.396 -3.963 -0.409 -3.491 H10 CM6 38 CM6 H11 H11 H 0 1 N N N -20.988 -3.953 67.431 -5.143 1.200 -2.119 H11 CM6 39 CM6 H15 H15 H 0 1 N N N -13.423 0.523 69.304 0.511 1.016 -2.545 H15 CM6 40 CM6 H16 H16 H 0 1 N N N -11.127 0.285 70.230 -0.302 3.339 -2.615 H16 CM6 41 CM6 H17 H17 H 0 1 N N N -10.680 -1.351 72.047 -0.950 4.480 -0.531 H17 CM6 42 CM6 H18 H18 H 0 1 N N N -12.529 -2.760 72.943 -0.786 3.297 1.622 H18 CM6 43 CM6 H19 H19 H 0 1 N N N -14.826 -2.522 72.021 0.022 0.972 1.691 H19 CM6 44 # 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 CM6 O1 C1 DOUB N N 1 CM6 C1 N1 SING N N 2 CM6 C1 C7 SING N N 3 CM6 N1 C2 SING N N 4 CM6 N1 H1 SING N N 5 CM6 C2 C3 DOUB Y N 6 CM6 C2 C6 SING Y N 7 CM6 C3 C4 SING Y N 8 CM6 C3 H3 SING N N 9 CM6 C4 N2 DOUB Y N 10 CM6 C4 H4 SING N N 11 CM6 N2 C5 SING Y N 12 CM6 C5 C6 DOUB Y N 13 CM6 C5 H5 SING N N 14 CM6 C6 H6 SING N N 15 CM6 C7 N3 SING N N 16 CM6 C7 C14 SING N N 17 CM6 C7 H7 SING N N 18 CM6 N3 S1 SING N N 19 CM6 N3 HA SING N N 20 CM6 S1 O2 DOUB N N 21 CM6 S1 O3 DOUB N N 22 CM6 S1 C8 SING N N 23 CM6 C8 C9 DOUB Y N 24 CM6 C8 C13 SING Y N 25 CM6 C9 C10 SING Y N 26 CM6 C9 H9 SING N N 27 CM6 C10 C11 DOUB Y N 28 CM6 C10 H10 SING N N 29 CM6 C11 C12 SING Y N 30 CM6 C11 H11 SING N N 31 CM6 C12 N4 DOUB Y N 32 CM6 C12 C13 SING Y N 33 CM6 N4 S2 SING Y N 34 CM6 S2 N5 SING Y N 35 CM6 N5 C13 DOUB Y N 36 CM6 C14 C15 DOUB Y N 37 CM6 C14 C19 SING Y N 38 CM6 C15 C16 SING Y N 39 CM6 C15 H15 SING N N 40 CM6 C16 C17 DOUB Y N 41 CM6 C16 H16 SING N N 42 CM6 C17 C18 SING Y N 43 CM6 C17 H17 SING N N 44 CM6 C18 C19 DOUB Y N 45 CM6 C18 H18 SING N N 46 CM6 C19 H19 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 CM6 SMILES ACDLabs 10.04 "O=C(Nc1ccncc1)C(c2ccccc2)NS(=O)(=O)c3cccc4nsnc34" CM6 SMILES_CANONICAL CACTVS 3.341 "O=C(Nc1ccncc1)[C@@H](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4" CM6 SMILES CACTVS 3.341 "O=C(Nc1ccncc1)[CH](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4" CM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@@H](C(=O)Nc2ccncc2)NS(=O)(=O)c3cccc4c3nsn4" CM6 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C(=O)Nc2ccncc2)NS(=O)(=O)c3cccc4c3nsn4" CM6 InChI InChI 1.03 "InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1" CM6 InChIKey InChI 1.03 ADRNPUSZBRQDBG-KRWDZBQOSA-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 CM6 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylethanamide" CM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenyl-N-pyridin-4-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CM6 "Create component" 2006-03-17 EBI CM6 "Modify descriptor" 2011-06-04 RCSB #