data_SS3 # _chem_comp.id SS3 _chem_comp.name "(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-01 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 358.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SS3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 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 SS3 N1 N1 N 0 1 Y N N 16.057 6.617 37.911 -7.885 0.918 -0.068 N1 SS3 1 SS3 N3 N3 N 0 1 Y N N 22.680 11.803 37.286 -0.983 -2.704 -0.025 N3 SS3 2 SS3 C4 C4 C 0 1 Y N N 16.843 8.731 37.728 -5.734 1.597 -0.028 C4 SS3 3 SS3 C5 C5 C 0 1 Y N N 17.097 10.098 37.655 -4.504 2.253 -0.002 C5 SS3 4 SS3 C6 C6 C 0 1 Y N N 18.425 10.560 37.404 -3.345 1.534 0.004 C6 SS3 5 SS3 C8 C8 C 0 1 Y N N 17.363 6.437 37.675 -7.186 -0.181 -0.074 C8 SS3 6 SS3 C13 C13 C 0 1 Y N N 23.298 6.140 36.835 7.068 0.191 1.012 C13 SS3 7 SS3 C15 C15 C 0 1 Y N N 21.951 4.095 36.842 8.677 1.372 -0.311 C15 SS3 8 SS3 C9 C9 C 0 1 N N N 18.043 5.091 37.571 -7.737 -1.583 -0.103 C9 SS3 9 SS3 C17 C17 C 0 1 Y N N 24.112 5.620 35.784 6.394 -0.177 -0.137 C17 SS3 10 SS3 C20 C20 C 0 1 Y N N 20.922 10.148 36.958 -2.099 -0.629 -0.010 C20 SS3 11 SS3 C21 C21 C 0 1 Y N N 21.822 9.417 36.139 -0.872 0.038 0.017 C21 SS3 12 SS3 C22 C22 C 0 1 Y N N 23.160 9.869 35.887 0.290 -0.723 0.022 C22 SS3 13 SS3 C24 C24 C 0 1 N N N 23.760 8.266 34.106 2.655 -0.971 0.050 C24 SS3 14 SS3 C1 C1 C 0 1 Y N N 19.514 9.656 37.222 -3.371 0.135 -0.017 C1 SS3 15 SS3 C2 C2 C 0 1 Y N N 19.228 8.256 37.303 -4.582 -0.540 -0.042 C2 SS3 16 SS3 C3 C3 C 0 1 Y N N 17.932 7.781 37.548 -5.774 0.189 -0.049 C3 SS3 17 SS3 N5 N5 N 0 1 Y N N 15.746 7.926 37.944 -7.035 2.028 -0.040 N5 SS3 18 SS3 C14 C14 C 0 1 Y N N 22.225 5.383 37.359 8.209 0.968 0.925 C14 SS3 19 SS3 C16 C16 C 0 1 Y N N 23.829 4.324 35.274 6.860 0.230 -1.373 C16 SS3 20 SS3 C18 C18 C 0 1 Y N N 23.535 11.084 36.497 0.193 -2.107 -0.000 C18 SS3 21 SS3 C19 C19 C 0 1 Y N N 21.410 11.354 37.515 -2.110 -2.022 -0.031 C19 SS3 22 SS3 C26 C26 C 0 1 Y N N 22.753 3.566 35.803 8.000 1.007 -1.460 C26 SS3 23 SS3 O1 O1 O 0 1 N N N 24.141 9.225 35.098 1.508 -0.119 0.047 O1 SS3 24 SS3 C23 C23 C 0 1 N N S 24.913 7.237 33.929 3.924 -0.118 0.079 C23 SS3 25 SS3 C25 C25 C 0 1 N N N 25.262 6.432 35.218 5.151 -1.024 -0.043 C25 SS3 26 SS3 N4 N4 N 0 1 N N N 26.100 7.956 33.473 3.987 0.623 1.346 N4 SS3 27 SS3 H2 H2 H 0 1 N N N 20.032 7.547 37.172 -4.603 -1.620 -0.058 H2 SS3 28 SS3 H5 H5 H 0 1 N N N 16.293 10.806 37.788 -4.469 3.332 0.014 H5 SS3 29 SS3 HA HA H 0 1 N N N 14.823 8.275 38.107 -7.320 2.955 -0.032 HA SS3 30 SS3 H9C1 1H9C H 0 0 N N N 18.208 4.844 36.512 -7.855 -1.906 -1.137 H9C1 SS3 31 SS3 H9C2 2H9C H 0 0 N N N 19.010 5.128 38.094 -7.049 -2.254 0.411 H9C2 SS3 32 SS3 H9C3 3H9C H 0 0 N N N 17.406 4.322 38.032 -8.705 -1.604 0.397 H9C3 SS3 33 SS3 H6 H6 H 0 1 N N N 18.610 11.623 37.350 -2.397 2.051 0.024 H6 SS3 34 SS3 H21 H21 H 0 1 N N N 21.489 8.492 35.692 -0.828 1.117 0.033 H21 SS3 35 SS3 H19 H19 H 0 1 N N N 20.756 11.940 38.143 -3.052 -2.548 -0.052 H19 SS3 36 SS3 H18 H18 H 0 1 N N N 24.534 11.461 36.335 1.093 -2.704 0.004 H18 SS3 37 SS3 H241 1H24 H 0 0 N N N 22.846 7.745 34.427 2.628 -1.613 0.931 H241 SS3 38 SS3 H242 2H24 H 0 0 N N N 23.567 8.776 33.151 2.652 -1.588 -0.849 H242 SS3 39 SS3 H23 H23 H 0 1 N N N 24.568 6.493 33.196 3.908 0.586 -0.753 H23 SS3 40 SS3 H251 1H25 H 0 0 N N N 25.578 7.151 35.989 5.061 -1.639 -0.939 H251 SS3 41 SS3 H252 2H25 H 0 0 N N N 26.048 5.714 34.939 5.216 -1.668 0.834 H252 SS3 42 SS3 H4N1 1H4N H 0 0 N N N 26.033 8.120 32.489 3.222 1.276 1.422 H4N1 SS3 43 SS3 H4N2 2H4N H 0 0 N N N 26.165 8.831 33.953 4.003 -0.008 2.134 H4N2 SS3 44 SS3 H13 H13 H 0 1 N N N 23.504 7.122 37.234 6.702 -0.125 1.977 H13 SS3 45 SS3 H16 H16 H 0 1 N N N 24.436 3.914 34.480 6.334 -0.058 -2.271 H16 SS3 46 SS3 H14 H14 H 0 1 N N N 21.615 5.788 38.153 8.733 1.259 1.823 H14 SS3 47 SS3 H26 H26 H 0 1 N N N 22.545 2.581 35.411 8.365 1.325 -2.425 H26 SS3 48 SS3 H15 H15 H 0 1 N N N 21.131 3.516 37.240 9.568 1.979 -0.379 H15 SS3 49 # 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 SS3 C8 N1 DOUB Y N 1 SS3 N5 N1 SING Y N 2 SS3 C19 N3 SING Y N 3 SS3 C3 C4 SING Y N 4 SS3 C4 C5 DOUB Y N 5 SS3 C5 C6 SING Y N 6 SS3 C1 C6 DOUB Y N 7 SS3 C3 C8 SING Y N 8 SS3 C17 C13 SING Y N 9 SS3 C14 C15 SING Y N 10 SS3 C26 C15 DOUB Y N 11 SS3 C8 C9 SING N N 12 SS3 C25 C17 SING N N 13 SS3 C1 C20 SING Y N 14 SS3 C20 C21 SING Y N 15 SS3 C21 C22 DOUB Y N 16 SS3 O1 C24 SING N N 17 SS3 C2 C1 SING Y N 18 SS3 C3 C2 DOUB Y N 19 SS3 C4 N5 SING Y N 20 SS3 C13 C14 DOUB Y N 21 SS3 C17 C16 DOUB Y N 22 SS3 C22 C18 SING Y N 23 SS3 N3 C18 DOUB Y N 24 SS3 C20 C19 DOUB Y N 25 SS3 C16 C26 SING Y N 26 SS3 C22 O1 SING N N 27 SS3 C24 C23 SING N N 28 SS3 C23 C25 SING N N 29 SS3 C23 N4 SING N N 30 SS3 C2 H2 SING N N 31 SS3 C5 H5 SING N N 32 SS3 N5 HA SING N N 33 SS3 C9 H9C1 SING N N 34 SS3 C9 H9C2 SING N N 35 SS3 C9 H9C3 SING N N 36 SS3 C6 H6 SING N N 37 SS3 C21 H21 SING N N 38 SS3 C19 H19 SING N N 39 SS3 C18 H18 SING N N 40 SS3 C24 H241 SING N N 41 SS3 C24 H242 SING N N 42 SS3 C23 H23 SING N N 43 SS3 C25 H251 SING N N 44 SS3 C25 H252 SING N N 45 SS3 N4 H4N1 SING N N 46 SS3 N4 H4N2 SING N N 47 SS3 C13 H13 SING N N 48 SS3 C16 H16 SING N N 49 SS3 C14 H14 SING N N 50 SS3 C26 H26 SING N N 51 SS3 C15 H15 SING N N 52 # 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 SS3 SMILES ACDLabs 10.04 "n2c(c1cc(ccc1n2)c4cc(OCC(N)Cc3ccccc3)cnc4)C" SS3 SMILES_CANONICAL CACTVS 3.341 "Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccccc4)c3" SS3 SMILES CACTVS 3.341 "Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4ccccc4)c3" SS3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccccc4)N" SS3 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4ccccc4)N" SS3 InChI InChI 1.03 "InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1" SS3 InChIKey InChI 1.03 BPNUQXPIQBZCMR-IBGZPJMESA-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 SS3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}-3-phenylpropan-2-amine" SS3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy-3-phenyl-propan-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SS3 "Create component" 2007-05-01 RCSB SS3 "Modify aromatic_flag" 2011-06-04 RCSB SS3 "Modify descriptor" 2011-06-04 RCSB #