data_0F2 # _chem_comp.id 0F2 _chem_comp.name "3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-30 _chem_comp.pdbx_modified_date 2020-02-12 _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 454.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0F2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3V5J _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 0F2 CAN C1 C 0 1 N N N -57.620 -21.193 27.161 -4.432 3.952 1.128 CAN 0F2 1 0F2 CAO C2 C 0 1 N N N -58.555 -20.847 25.993 -4.386 4.954 -0.029 CAO 0F2 2 0F2 OAP O1 O 0 1 N N N -57.783 -20.450 24.836 -5.206 4.476 -1.099 OAP 0F2 3 0F2 CAQ C3 C 0 1 N N N -56.949 -19.304 25.122 -4.814 3.193 -1.595 CAQ 0F2 4 0F2 CAR C4 C 0 1 N N N -55.985 -19.641 26.269 -4.864 2.173 -0.454 CAR 0F2 5 0F2 NAM N1 N 0 1 N N N -56.756 -20.036 27.463 -4.002 2.632 0.644 NAM 0F2 6 0F2 CAL C5 C 0 1 N N N -55.844 -20.382 28.566 -3.977 1.653 1.739 CAL 0F2 7 0F2 CAK C6 C 0 1 N N N -55.225 -19.110 29.154 -3.293 0.370 1.260 CAK 0F2 8 0F2 OAJ O2 O 0 1 N N N -53.905 -18.962 28.603 -1.922 0.643 0.965 OAJ 0F2 9 0F2 CAD C7 C 0 1 Y N N -53.200 -17.941 29.167 -1.167 -0.398 0.525 CAD 0F2 10 0F2 CAA C8 C 0 1 Y N N -52.914 -17.944 30.536 -1.729 -1.651 0.378 CAA 0F2 11 0F2 CAB C9 C 0 1 Y N N -52.147 -16.922 31.106 -0.960 -2.715 -0.072 CAB 0F2 12 0F2 CAS C10 C 0 1 N N N -51.869 -16.903 32.622 -1.588 -4.076 -0.227 CAS 0F2 13 0F2 CBB C11 C 0 1 N N N -52.683 -15.758 33.237 -1.445 -4.855 1.082 CBB 0F2 14 0F2 CBD C12 C 0 1 N N N -52.569 -15.722 34.764 -2.080 -6.238 0.924 CBD 0F2 15 0F2 CBC C13 C 0 1 N N N -50.375 -16.665 32.891 -3.071 -3.917 -0.567 CBC 0F2 16 0F2 CBE C14 C 0 1 N N N -49.515 -17.834 32.402 -3.214 -3.155 -1.886 CBE 0F2 17 0F2 OBF O3 O 0 1 N N N -52.269 -18.141 33.228 -0.932 -4.787 -1.279 OBF 0F2 18 0F2 CAC C15 C 0 1 Y N N -51.661 -15.894 30.291 0.372 -2.541 -0.380 CAC 0F2 19 0F2 CAF C16 C 0 1 Y N N -51.937 -15.897 28.921 0.962 -1.288 -0.240 CAF 0F2 20 0F2 NAG N2 N 0 1 Y N N -51.621 -15.064 27.936 2.238 -0.817 -0.463 NAG 0F2 21 0F2 CAE C17 C 0 1 Y N N -52.711 -16.909 28.361 0.186 -0.205 0.210 CAE 0F2 22 0F2 CAI C18 C 0 1 Y N N -52.792 -16.661 27.056 1.078 0.953 0.250 CAI 0F2 23 0F2 CAH C19 C 0 1 Y N N -52.141 -15.523 26.797 2.297 0.526 -0.164 CAH 0F2 24 0F2 CAT C20 C 0 1 Y N N -52.001 -14.899 25.557 3.504 1.372 -0.278 CAT 0F2 25 0F2 CAW C21 C 0 1 Y N N -52.643 -15.288 24.395 4.838 0.958 -0.019 CAW 0F2 26 0F2 S1 S1 S 0 1 Y N N -53.686 -16.368 23.645 5.801 -0.428 0.478 S1 0F2 27 0F2 CAZ C22 C 0 1 Y N N -53.587 -15.674 22.106 7.282 0.509 0.368 CAZ 0F2 28 0F2 CAY C23 C 0 1 Y N N -52.753 -14.628 22.200 7.017 1.750 -0.014 CAY 0F2 29 0F2 CAX C24 C 0 1 Y N N -52.217 -14.390 23.420 5.664 2.038 -0.239 CAX 0F2 30 0F2 NAV N3 N 0 1 Y N N -51.404 -13.540 24.056 4.847 3.090 -0.625 NAV 0F2 31 0F2 NAU N4 N 0 1 Y N N -51.278 -13.823 25.254 3.526 2.634 -0.640 NAU 0F2 32 0F2 H1 H1 H 0 1 N N N -58.220 -21.443 28.048 -3.764 4.284 1.924 H1 0F2 33 0F2 H2 H2 H 0 1 N N N -56.994 -22.055 26.886 -5.450 3.885 1.512 H2 0F2 34 0F2 H3 H3 H 0 1 N N N -59.216 -20.020 26.290 -4.759 5.920 0.312 H3 0F2 35 0F2 H4 H4 H 0 1 N N N -59.162 -21.729 25.740 -3.359 5.062 -0.376 H4 0F2 36 0F2 H5 H5 H 0 1 N N N -56.371 -19.039 24.224 -5.496 2.886 -2.388 H5 0F2 37 0F2 H6 H6 H 0 1 N N N -57.583 -18.454 25.415 -3.799 3.249 -1.989 H6 0F2 38 0F2 H7 H7 H 0 1 N N N -55.330 -20.471 25.965 -5.889 2.078 -0.096 H7 0F2 39 0F2 H8 H8 H 0 1 N N N -55.373 -18.758 26.504 -4.512 1.207 -0.814 H8 0F2 40 0F2 H10 H10 H 0 1 N N N -56.406 -20.910 29.351 -3.425 2.065 2.583 H10 0F2 41 0F2 H11 H11 H 0 1 N N N -55.044 -21.034 28.186 -4.998 1.427 2.047 H11 0F2 42 0F2 H12 H12 H 0 1 N N N -55.840 -18.238 28.888 -3.354 -0.387 2.041 H12 0F2 43 0F2 H13 H13 H 0 1 N N N -55.165 -19.196 30.249 -3.793 0.006 0.362 H13 0F2 44 0F2 H14 H14 H 0 1 N N N -53.289 -18.743 31.159 -2.771 -1.804 0.614 H14 0F2 45 0F2 H15 H15 H 0 1 N N N -52.315 -14.804 32.832 -0.389 -4.966 1.325 H15 0F2 46 0F2 H16 H16 H 0 1 N N N -53.740 -15.889 32.964 -1.948 -4.314 1.883 H16 0F2 47 0F2 H17 H17 H 0 1 N N N -53.168 -14.887 35.157 -1.650 -6.738 0.056 H17 0F2 48 0F2 H18 H18 H 0 1 N N N -52.942 -16.669 35.182 -1.887 -6.831 1.818 H18 0F2 49 0F2 H19 H19 H 0 1 N N N -51.516 -15.584 35.050 -3.156 -6.130 0.785 H19 0F2 50 0F2 H20 H20 H 0 1 N N N -50.224 -16.540 33.973 -3.529 -4.901 -0.664 H20 0F2 51 0F2 H21 H21 H 0 1 N N N -50.061 -15.749 32.369 -3.569 -3.362 0.229 H21 0F2 52 0F2 H22 H22 H 0 1 N N N -48.456 -17.624 32.613 -2.633 -3.657 -2.660 H22 0F2 53 0F2 H23 H23 H 0 1 N N N -49.817 -18.754 32.923 -4.263 -3.129 -2.179 H23 0F2 54 0F2 H24 H24 H 0 1 N N N -49.654 -17.963 31.319 -2.846 -2.137 -1.760 H24 0F2 55 0F2 H25 H25 H 0 1 N N N -52.090 -18.110 34.160 0.014 -4.924 -1.130 H25 0F2 56 0F2 H26 H26 H 0 1 N N N -51.072 -15.097 30.721 0.959 -3.377 -0.729 H26 0F2 57 0F2 H27 H27 H 0 1 N N N -51.081 -14.228 28.033 2.982 -1.350 -0.782 H27 0F2 58 0F2 H28 H28 H 0 1 N N N -53.299 -17.277 26.328 0.816 1.957 0.550 H28 0F2 59 0F2 H29 H29 H 0 1 N N N -54.099 -16.010 21.216 8.270 0.128 0.581 H29 0F2 60 0F2 H30 H30 H 0 1 N N N -52.521 -14.008 21.347 7.793 2.490 -0.143 H30 0F2 61 0F2 H31 H31 H 0 1 N N N -50.951 -12.766 23.615 5.142 3.987 -0.850 H31 0F2 62 # # 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 0F2 CAZ CAY DOUB Y N 1 0F2 CAZ S1 SING Y N 2 0F2 CAY CAX SING Y N 3 0F2 CAX NAV SING Y N 4 0F2 CAX CAW DOUB Y N 5 0F2 S1 CAW SING Y N 6 0F2 NAV NAU SING Y N 7 0F2 CAW CAT SING Y N 8 0F2 OAP CAQ SING N N 9 0F2 OAP CAO SING N N 10 0F2 CAQ CAR SING N N 11 0F2 NAU CAT DOUB Y N 12 0F2 CAT CAH SING N N 13 0F2 CAO CAN SING N N 14 0F2 CAR NAM SING N N 15 0F2 CAH CAI DOUB Y N 16 0F2 CAH NAG SING Y N 17 0F2 CAI CAE SING Y N 18 0F2 CAN NAM SING N N 19 0F2 NAM CAL SING N N 20 0F2 NAG CAF SING Y N 21 0F2 CAE CAF DOUB Y N 22 0F2 CAE CAD SING Y N 23 0F2 CAL CAK SING N N 24 0F2 OAJ CAK SING N N 25 0F2 OAJ CAD SING N N 26 0F2 CAF CAC SING Y N 27 0F2 CAD CAA DOUB Y N 28 0F2 CAC CAB DOUB Y N 29 0F2 CAA CAB SING Y N 30 0F2 CAB CAS SING N N 31 0F2 CBE CBC SING N N 32 0F2 CAS CBC SING N N 33 0F2 CAS OBF SING N N 34 0F2 CAS CBB SING N N 35 0F2 CBB CBD SING N N 36 0F2 CAN H1 SING N N 37 0F2 CAN H2 SING N N 38 0F2 CAO H3 SING N N 39 0F2 CAO H4 SING N N 40 0F2 CAQ H5 SING N N 41 0F2 CAQ H6 SING N N 42 0F2 CAR H7 SING N N 43 0F2 CAR H8 SING N N 44 0F2 CAL H10 SING N N 45 0F2 CAL H11 SING N N 46 0F2 CAK H12 SING N N 47 0F2 CAK H13 SING N N 48 0F2 CAA H14 SING N N 49 0F2 CBB H15 SING N N 50 0F2 CBB H16 SING N N 51 0F2 CBD H17 SING N N 52 0F2 CBD H18 SING N N 53 0F2 CBD H19 SING N N 54 0F2 CBC H20 SING N N 55 0F2 CBC H21 SING N N 56 0F2 CBE H22 SING N N 57 0F2 CBE H23 SING N N 58 0F2 CBE H24 SING N N 59 0F2 OBF H25 SING N N 60 0F2 CAC H26 SING N N 61 0F2 NAG H27 SING N N 62 0F2 CAI H28 SING N N 63 0F2 CAZ H29 SING N N 64 0F2 CAY H30 SING N N 65 0F2 NAV H31 SING N N 66 # # 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 0F2 InChI InChI 1.03 "InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)" 0F2 InChIKey InChI 1.03 PVCKRSKEOOWVMP-UHFFFAOYSA-N 0F2 SMILES_CANONICAL CACTVS 3.385 "CCC(O)(CC)c1cc2[nH]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45" 0F2 SMILES CACTVS 3.385 "CCC(O)(CC)c1cc2[nH]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45" 0F2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(c1cc2c(cc([nH]2)c3c4c(ccs4)[nH]n3)c(c1)OCCN5CCOCC5)O" 0F2 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CC)(c1cc2c(cc([nH]2)c3c4c(ccs4)[nH]n3)c(c1)OCCN5CCOCC5)O" # _pdbx_chem_comp_identifier.comp_id 0F2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0F2 "Create component" 2011-12-30 RCSB 0F2 "Modify formula" 2020-02-12 RCSB ##