data_SS4 # _chem_comp.id SS4 _chem_comp.name "3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 Br N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-02 _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 437.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SS4 _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 SS4 N1 N1 N 0 1 Y N N 3.564 10.139 4.622 -9.640 1.445 -0.066 N1 SS4 1 SS4 N3 N3 N 0 1 Y N N 9.554 10.053 -1.137 -3.132 -2.844 -0.167 N3 SS4 2 SS4 C4 C4 C 0 1 Y N N 4.178 9.935 2.461 -7.433 1.902 0.036 C4 SS4 3 SS4 C5 C5 C 0 1 Y N N 4.311 9.823 1.109 -6.145 2.429 0.116 C5 SS4 4 SS4 C6 C6 C 0 1 Y N N 5.587 9.707 0.548 -5.063 1.600 0.090 C6 SS4 5 SS4 C8 C8 C 0 1 Y N N 4.894 10.069 4.680 -9.053 0.284 -0.131 C8 SS4 6 SS4 C13 C13 C 0 1 Y N N 13.355 11.361 3.107 5.147 -0.832 1.130 C13 SS4 7 SS4 C15 C15 C 0 1 Y N N 13.592 12.309 0.913 6.886 0.261 -0.102 C15 SS4 8 SS4 C9 C9 C 0 1 N N N 5.699 10.128 5.957 -9.739 -1.053 -0.250 C9 SS4 9 SS4 C17 C17 C 0 1 Y N N 13.808 10.129 2.639 4.459 -1.064 -0.047 C17 SS4 10 SS4 C20 C20 C 0 1 Y N N 8.099 9.591 0.713 -4.037 -0.672 -0.040 C20 SS4 11 SS4 C21 C21 C 0 1 Y N N 9.151 8.954 1.356 -2.751 -0.134 0.040 C21 SS4 12 SS4 C22 C22 C 0 1 Y N N 10.405 8.871 0.747 -1.670 -1.006 0.012 C22 SS4 13 SS4 C24 C24 C 0 1 N N N 11.564 8.164 2.713 0.658 -1.490 0.052 C24 SS4 14 SS4 C1 C1 C 0 1 Y N N 6.739 9.703 1.336 -5.227 0.214 -0.015 C1 SS4 15 SS4 C2 C2 C 0 1 Y N N 6.582 9.818 2.717 -6.498 -0.334 -0.095 C2 SS4 16 SS4 C3 C3 C 0 1 Y N N 5.342 9.934 3.295 -7.612 0.509 -0.070 C3 SS4 17 SS4 N5 N5 N 0 1 Y N N 3.135 10.064 3.351 -8.685 2.461 0.037 N5 SS4 18 SS4 C14 C14 C 0 1 Y N N 13.245 12.449 2.251 6.360 -0.169 1.102 C14 SS4 19 SS4 C16 C16 C 0 1 Y N N 14.176 10.012 1.302 4.984 -0.633 -1.251 C16 SS4 20 SS4 C18 C18 C 0 1 Y N N 10.556 9.438 -0.508 -1.903 -2.370 -0.093 C18 SS4 21 SS4 C19 C19 C 0 1 Y N N 8.356 10.130 -0.540 -4.185 -2.054 -0.144 C19 SS4 22 SS4 C26 C26 C 0 1 Y N N 14.064 11.093 0.439 6.197 0.029 -1.279 C26 SS4 23 SS4 O1 O1 O 0 1 N N N 11.536 8.270 1.302 -0.399 -0.529 0.086 O1 SS4 24 SS4 C10 C10 C 0 1 N N S 12.986 7.756 3.153 2.005 -0.771 0.146 C10 SS4 25 SS4 C25 C25 C 0 1 N N N 13.880 8.945 3.574 3.137 -1.786 -0.017 C25 SS4 26 SS4 N4 N4 N 0 1 N N N 13.630 6.916 2.145 2.119 -0.115 1.455 N4 SS4 27 SS4 BR1 BR1 BR 0 0 N N N 13.421 13.766 -0.258 8.545 1.168 -0.140 BR1 SS4 28 SS4 H5 H5 H 0 1 N N N 2.172 10.098 3.083 -8.877 3.410 0.099 H5 SS4 29 SS4 H18 H18 H 0 1 N N N 11.519 9.380 -0.994 -1.067 -3.053 -0.115 H18 SS4 30 SS4 H19 H19 H 0 1 N N N 7.554 10.635 -1.058 -5.175 -2.482 -0.207 H19 SS4 31 SS4 HA HA H 0 1 N N N 3.437 9.824 0.475 -6.004 3.497 0.197 HA SS4 32 SS4 H6 H6 H 0 1 N N N 5.683 9.618 -0.524 -4.069 2.018 0.152 H6 SS4 33 SS4 H9C1 1H9C H 0 0 N N N 6.772 10.142 5.714 -9.872 -1.301 -1.303 H9C1 SS4 34 SS4 H9C2 2H9C H 0 0 N N N 5.437 11.040 6.514 -9.129 -1.818 0.230 H9C2 SS4 35 SS4 H9C3 3H9C H 0 0 N N N 5.474 9.245 6.573 -10.713 -1.006 0.238 H9C3 SS4 36 SS4 H13 H13 H 0 1 N N N 13.086 11.471 4.147 4.735 -1.164 2.071 H13 SS4 37 SS4 H14 H14 H 0 1 N N N 12.892 13.399 2.623 6.897 0.012 2.022 H14 SS4 38 SS4 H26 H26 H 0 1 N N N 14.343 10.988 -0.599 6.607 0.365 -2.220 H26 SS4 39 SS4 H16 H16 H 0 1 N N N 14.553 9.070 0.932 4.447 -0.815 -2.170 H16 SS4 40 SS4 H251 1H25 H 0 0 N N N 14.922 8.594 3.598 3.002 -2.336 -0.948 H251 SS4 41 SS4 H252 2H25 H 0 0 N N N 13.517 9.288 4.554 3.123 -2.484 0.821 H252 SS4 42 SS4 H21 H21 H 0 1 N N N 8.999 8.520 2.333 -2.601 0.933 0.120 H21 SS4 43 SS4 H241 1H24 H 0 0 N N N 11.300 9.133 3.163 0.552 -2.176 0.892 H241 SS4 44 SS4 H242 2H24 H 0 0 N N N 10.839 7.407 3.045 0.609 -2.050 -0.882 H242 SS4 45 SS4 H10 H10 H 0 1 N N N 12.859 7.159 4.068 2.072 -0.022 -0.643 H10 SS4 46 SS4 H2 H2 H 0 1 N N N 7.458 9.816 3.348 -6.626 -1.403 -0.176 H2 SS4 47 SS4 H4N1 1H4N H 0 0 N N N 13.777 7.448 1.311 2.059 -0.789 2.204 H4N1 SS4 48 SS4 H4N2 2H4N H 0 0 N N N 14.510 6.593 2.493 2.972 0.420 1.518 H4N2 SS4 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 SS4 N1 C8 DOUB Y N 1 SS4 N1 N5 SING Y N 2 SS4 N3 C18 SING Y N 3 SS4 N3 C19 DOUB Y N 4 SS4 C4 C5 SING Y N 5 SS4 C4 C3 DOUB Y N 6 SS4 C4 N5 SING Y N 7 SS4 C5 C6 DOUB Y N 8 SS4 C5 HA SING N N 9 SS4 C6 C1 SING Y N 10 SS4 C6 H6 SING N N 11 SS4 C8 C9 SING N N 12 SS4 C8 C3 SING Y N 13 SS4 C13 C17 SING Y N 14 SS4 C13 C14 DOUB Y N 15 SS4 C13 H13 SING N N 16 SS4 C15 C14 SING Y N 17 SS4 C15 C26 DOUB Y N 18 SS4 C15 BR1 SING N N 19 SS4 C9 H9C1 SING N N 20 SS4 C9 H9C2 SING N N 21 SS4 C9 H9C3 SING N N 22 SS4 C17 C16 DOUB Y N 23 SS4 C17 C25 SING N N 24 SS4 C20 C21 DOUB Y N 25 SS4 C20 C1 SING Y N 26 SS4 C20 C19 SING Y N 27 SS4 C21 C22 SING Y N 28 SS4 C21 H21 SING N N 29 SS4 C22 C18 DOUB Y N 30 SS4 C22 O1 SING N N 31 SS4 C24 O1 SING N N 32 SS4 C24 C10 SING N N 33 SS4 C24 H241 SING N N 34 SS4 C24 H242 SING N N 35 SS4 C1 C2 DOUB Y N 36 SS4 C2 C3 SING Y N 37 SS4 C2 H2 SING N N 38 SS4 N5 H5 SING N N 39 SS4 C14 H14 SING N N 40 SS4 C16 C26 SING Y N 41 SS4 C16 H16 SING N N 42 SS4 C18 H18 SING N N 43 SS4 C19 H19 SING N N 44 SS4 C26 H26 SING N N 45 SS4 C10 C25 SING N N 46 SS4 C10 N4 SING N N 47 SS4 C10 H10 SING N N 48 SS4 C25 H251 SING N N 49 SS4 C25 H252 SING N N 50 SS4 N4 H4N1 SING N N 51 SS4 N4 H4N2 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 SS4 SMILES ACDLabs 10.04 "Brc1ccc(cc1)CC(N)COc4cc(c2cc3c(cc2)nnc3C)cnc4" SS4 SMILES_CANONICAL CACTVS 3.341 "Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3" SS4 SMILES CACTVS 3.341 "Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4ccc(Br)cc4)c3" SS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccc(cc4)Br)N" SS4 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4ccc(cc4)Br)N" SS4 InChI InChI 1.03 "InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1" SS4 InChIKey InChI 1.03 VLPMRZSKJUTRBQ-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 SS4 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1-(4-bromophenyl)-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine" SS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-(4-bromophenyl)-3-[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy-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 SS4 "Create component" 2007-05-02 RCSB SS4 "Modify aromatic_flag" 2011-06-04 RCSB SS4 "Modify descriptor" 2011-06-04 RCSB #