data_SS5 # _chem_comp.id SS5 _chem_comp.name "(2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 N4 O2" _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 470.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SS5 _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 SS5 C1 C1 C 0 1 Y N N 15.839 7.821 2.662 3.467 -2.137 0.120 C1 SS5 1 SS5 C2 C2 C 0 1 Y N N 16.099 6.557 3.256 3.906 -2.981 1.123 C2 SS5 2 SS5 C3 C3 C 0 1 Y N N 17.164 6.412 4.171 5.121 -2.752 1.740 C3 SS5 3 SS5 C4 C4 C 0 1 Y N N 17.986 7.536 4.502 5.900 -1.677 1.356 C4 SS5 4 SS5 C5 C5 C 0 1 Y N N 17.732 8.824 3.905 5.463 -0.829 0.350 C5 SS5 5 SS5 C6 C6 C 0 1 Y N N 16.661 8.928 3.000 4.242 -1.061 -0.268 C6 SS5 6 SS5 C7 C7 C 0 1 N N N 14.730 8.047 1.670 2.144 -2.393 -0.555 C7 SS5 7 SS5 O8 O8 O 0 1 N N N 18.453 10.033 4.122 6.227 0.229 -0.029 O8 SS5 8 SS5 C9 C9 C 0 1 N N S 13.367 8.361 2.277 1.035 -1.657 0.200 C9 SS5 9 SS5 C10 C10 C 0 1 N N N 12.382 8.665 1.151 -0.287 -1.814 -0.555 C10 SS5 10 SS5 O11 O11 O 0 1 N N N 11.113 9.008 1.685 -1.296 -1.031 0.085 O11 SS5 11 SS5 N12 N12 N 0 1 N N N 12.866 7.207 3.013 0.900 -2.224 1.548 N12 SS5 12 SS5 C13 C13 C 0 1 Y N N 10.109 9.361 0.767 -2.539 -1.060 -0.463 C13 SS5 13 SS5 C14 C14 C 0 1 Y N N 10.314 9.683 -0.615 -2.791 -1.824 -1.595 C14 SS5 14 SS5 N15 N15 N 0 1 Y N N 9.292 10.016 -1.429 -3.993 -1.859 -2.136 N15 SS5 15 SS5 C16 C16 C 0 1 Y N N 8.017 10.052 -0.943 -5.003 -1.179 -1.634 C16 SS5 16 SS5 C17 C17 C 0 1 Y N N 7.700 9.755 0.406 -4.834 -0.389 -0.499 C17 SS5 17 SS5 C18 C18 C 0 1 Y N N 8.786 9.410 1.243 -3.576 -0.330 0.104 C18 SS5 18 SS5 C19 C19 C 0 1 Y N N 5.179 9.566 0.036 -5.791 1.166 1.204 C19 SS5 19 SS5 C20 C20 C 0 1 Y N N 3.835 9.569 0.486 -6.828 1.875 1.734 C20 SS5 20 SS5 C21 C21 C 0 1 Y N N 3.559 9.788 1.827 -8.089 1.820 1.143 C21 SS5 21 SS5 C22 C22 C 0 1 Y N N 4.640 10.018 2.773 -8.288 1.029 -0.006 C22 SS5 22 SS5 C23 C23 C 0 1 Y N N 5.964 10.014 2.313 -7.219 0.305 -0.543 C23 SS5 23 SS5 C24 C24 C 0 1 Y N N 6.275 9.785 0.921 -5.975 0.376 0.063 C24 SS5 24 SS5 N25 N25 N 0 1 Y N N 2.436 9.855 2.594 -9.295 2.402 1.433 N25 SS5 25 SS5 N26 N26 N 0 1 Y N N 2.714 10.097 3.883 -10.242 1.990 0.489 N26 SS5 26 SS5 C27 C27 C 0 1 Y N N 4.027 10.212 4.083 -9.692 1.184 -0.373 C27 SS5 27 SS5 C28 C28 C 0 1 N N N 4.656 10.484 5.431 -10.382 0.527 -1.541 C28 SS5 28 SS5 C29 C29 C 0 1 N N N 19.557 10.017 5.016 7.471 0.407 0.651 C29 SS5 29 SS5 C30 C30 C 0 1 N N N 20.237 11.400 5.182 8.186 1.639 0.093 C30 SS5 30 SS5 C31 C31 C 0 1 N N N 21.549 11.504 4.363 9.456 1.903 0.904 C31 SS5 31 SS5 C32 C32 C 0 1 N N N 22.231 12.884 4.541 10.171 3.135 0.345 C32 SS5 32 SS5 C33 C33 C 0 1 N N N 21.270 14.056 4.216 10.542 2.889 -1.119 C33 SS5 33 SS5 C34 C34 C 0 1 N N N 19.931 13.955 4.980 9.271 2.625 -1.930 C34 SS5 34 SS5 C35 C35 C 0 1 N N N 19.274 12.569 4.804 8.557 1.393 -1.371 C35 SS5 35 SS5 H2 H2 H 0 1 N N N 15.481 5.707 3.007 3.298 -3.822 1.425 H2 SS5 36 SS5 H6 H6 H 0 1 N N N 16.456 9.886 2.545 3.899 -0.402 -1.051 H6 SS5 37 SS5 H7C1 1H7C H 0 0 N N N 15.017 8.901 1.039 2.185 -2.033 -1.583 H7C1 SS5 38 SS5 H7C2 2H7C H 0 0 N N N 14.612 7.102 1.120 1.936 -3.463 -0.552 H7C2 SS5 39 SS5 H3 H3 H 0 1 N N N 17.359 5.450 4.622 5.462 -3.413 2.524 H3 SS5 40 SS5 H4 H4 H 0 1 N N N 18.800 7.419 5.202 6.850 -1.498 1.839 H4 SS5 41 SS5 H9 H9 H 0 1 N N N 13.469 9.220 2.956 1.287 -0.599 0.274 H9 SS5 42 SS5 H291 1H29 H 0 0 N N N 19.195 9.693 6.003 7.286 0.547 1.717 H291 SS5 43 SS5 H292 2H29 H 0 0 N N N 20.308 9.333 4.595 8.095 -0.474 0.504 H292 SS5 44 SS5 H101 1H10 H 0 0 N N N 12.763 9.507 0.555 -0.161 -1.475 -1.583 H101 SS5 45 SS5 H102 2H10 H 0 0 N N N 12.275 7.771 0.519 -0.584 -2.863 -0.552 H102 SS5 46 SS5 H121 1H12 H 0 0 N N N 12.751 6.436 2.387 0.219 -1.712 2.089 H121 SS5 47 SS5 H122 2H12 H 0 0 N N N 13.518 6.960 3.730 0.666 -3.204 1.506 H122 SS5 48 SS5 H14 H14 H 0 1 N N N 11.317 9.658 -1.016 -1.990 -2.397 -2.039 H14 SS5 49 SS5 H18 H18 H 0 1 N N N 8.594 9.177 2.280 -3.412 0.270 0.988 H18 SS5 50 SS5 H16 H16 H 0 1 N N N 7.215 10.318 -1.616 -5.972 -1.235 -2.107 H16 SS5 51 SS5 H19 H19 H 0 1 N N N 5.379 9.392 -1.011 -4.817 1.219 1.666 H19 SS5 52 SS5 H20 H20 H 0 1 N N N 3.029 9.401 -0.213 -6.672 2.481 2.615 H20 SS5 53 SS5 H25 H25 H 0 1 N N N 1.510 9.737 2.237 -9.466 3.004 2.174 H25 SS5 54 SS5 H23 H23 H 0 1 N N N 6.768 10.186 3.013 -7.362 -0.304 -1.424 H23 SS5 55 SS5 H281 1H28 H 0 0 N N N 5.748 10.550 5.320 -10.793 -0.433 -1.228 H281 SS5 56 SS5 H282 2H28 H 0 0 N N N 4.270 11.433 5.831 -11.189 1.170 -1.894 H282 SS5 57 SS5 H283 3H28 H 0 0 N N N 4.407 9.666 6.123 -9.664 0.370 -2.346 H283 SS5 58 SS5 H30 H30 H 0 1 N N N 20.491 11.493 6.248 7.525 2.504 0.160 H30 SS5 59 SS5 H311 1H31 H 0 0 N N N 22.242 10.721 4.706 9.191 2.079 1.946 H311 SS5 60 SS5 H312 2H31 H 0 0 N N N 21.300 11.379 3.299 10.116 1.039 0.836 H312 SS5 61 SS5 H351 1H35 H 0 0 N N N 18.982 12.453 3.750 9.217 0.529 -1.438 H351 SS5 62 SS5 H352 2H35 H 0 0 N N N 18.406 12.520 5.477 7.652 1.205 -1.949 H352 SS5 63 SS5 H321 1H32 H 0 0 N N N 22.561 12.980 5.586 9.510 4.000 0.412 H321 SS5 64 SS5 H322 2H32 H 0 0 N N N 23.080 12.936 3.843 11.076 3.323 0.922 H322 SS5 65 SS5 H331 1H33 H 0 0 N N N 21.762 14.998 4.499 11.051 3.767 -1.517 H331 SS5 66 SS5 H332 2H33 H 0 0 N N N 21.046 14.017 3.140 11.202 2.025 -1.186 H332 SS5 67 SS5 H341 1H34 H 0 0 N N N 20.122 14.121 6.050 8.611 3.490 -1.863 H341 SS5 68 SS5 H342 2H34 H 0 0 N N N 19.246 14.714 4.574 9.536 2.450 -2.973 H342 SS5 69 # 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 SS5 C1 C2 SING Y N 1 SS5 C2 C3 DOUB Y N 2 SS5 C3 C4 SING Y N 3 SS5 C4 C5 DOUB Y N 4 SS5 C1 C6 DOUB Y N 5 SS5 C5 C6 SING Y N 6 SS5 C1 C7 SING N N 7 SS5 C5 O8 SING N N 8 SS5 C7 C9 SING N N 9 SS5 C9 C10 SING N N 10 SS5 C10 O11 SING N N 11 SS5 C9 N12 SING N N 12 SS5 O11 C13 SING N N 13 SS5 C13 C14 SING Y N 14 SS5 C14 N15 DOUB Y N 15 SS5 N15 C16 SING Y N 16 SS5 C16 C17 DOUB Y N 17 SS5 C13 C18 DOUB Y N 18 SS5 C17 C18 SING Y N 19 SS5 C19 C20 DOUB Y N 20 SS5 C20 C21 SING Y N 21 SS5 C21 C22 DOUB Y N 22 SS5 C22 C23 SING Y N 23 SS5 C17 C24 SING Y N 24 SS5 C19 C24 SING Y N 25 SS5 C23 C24 DOUB Y N 26 SS5 C21 N25 SING Y N 27 SS5 N25 N26 SING Y N 28 SS5 C22 C27 SING Y N 29 SS5 N26 C27 DOUB Y N 30 SS5 C27 C28 SING N N 31 SS5 O8 C29 SING N N 32 SS5 C29 C30 SING N N 33 SS5 C30 C31 SING N N 34 SS5 C31 C32 SING N N 35 SS5 C32 C33 SING N N 36 SS5 C33 C34 SING N N 37 SS5 C30 C35 SING N N 38 SS5 C34 C35 SING N N 39 SS5 C2 H2 SING N N 40 SS5 C6 H6 SING N N 41 SS5 C7 H7C1 SING N N 42 SS5 C7 H7C2 SING N N 43 SS5 C3 H3 SING N N 44 SS5 C4 H4 SING N N 45 SS5 C9 H9 SING N N 46 SS5 C29 H291 SING N N 47 SS5 C29 H292 SING N N 48 SS5 C10 H101 SING N N 49 SS5 C10 H102 SING N N 50 SS5 N12 H121 SING N N 51 SS5 N12 H122 SING N N 52 SS5 C14 H14 SING N N 53 SS5 C18 H18 SING N N 54 SS5 C16 H16 SING N N 55 SS5 C19 H19 SING N N 56 SS5 C20 H20 SING N N 57 SS5 N25 H25 SING N N 58 SS5 C23 H23 SING N N 59 SS5 C28 H281 SING N N 60 SS5 C28 H282 SING N N 61 SS5 C28 H283 SING N N 62 SS5 C30 H30 SING N N 63 SS5 C31 H311 SING N N 64 SS5 C31 H312 SING N N 65 SS5 C35 H351 SING N N 66 SS5 C35 H352 SING N N 67 SS5 C32 H321 SING N N 68 SS5 C32 H322 SING N N 69 SS5 C33 H331 SING N N 70 SS5 C33 H332 SING N N 71 SS5 C34 H341 SING N N 72 SS5 C34 H342 SING N N 73 # 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 SS5 SMILES ACDLabs 10.04 "O(c1cccc(c1)CC(N)COc4cc(c2cc3c(cc2)nnc3C)cnc4)CC5CCCCC5" SS5 SMILES_CANONICAL CACTVS 3.341 "Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3" SS5 SMILES CACTVS 3.341 "Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4cccc(OCC5CCCCC5)c4)c3" SS5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4cccc(c4)OCC5CCCCC5)N" SS5 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4cccc(c4)OCC5CCCCC5)N" SS5 InChI InChI 1.03 "InChI=1S/C29H34N4O2/c1-20-28-15-23(10-11-29(28)33-32-20)24-14-27(17-31-16-24)35-19-25(30)12-22-8-5-9-26(13-22)34-18-21-6-3-2-4-7-21/h5,8-11,13-17,21,25H,2-4,6-7,12,18-19,30H2,1H3,(H,32,33)/t25-/m0/s1" SS5 InChIKey InChI 1.03 MFYOLTIJRSXVBH-VWLOTQADSA-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 SS5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine" SS5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-[3-(cyclohexylmethoxy)phenyl]-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 SS5 "Create component" 2007-05-01 RCSB SS5 "Modify aromatic_flag" 2011-06-04 RCSB SS5 "Modify descriptor" 2011-06-04 RCSB #