data_96T # _chem_comp.id 96T _chem_comp.name "3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-04-26 _chem_comp.pdbx_modified_date 2017-12-15 _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 445.616 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96T _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 5NS4 _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 96T OBD O1 O 0 1 N N N -28.554 12.228 -31.473 1.534 -4.401 -2.496 OBD 96T 1 96T CBC C1 C 0 1 N N N -27.328 11.556 -31.715 1.082 -3.477 -1.503 CBC 96T 2 96T CBB C2 C 0 1 N N N -27.173 10.458 -30.665 2.112 -2.357 -1.342 CBB 96T 3 96T CAZ C3 C 0 1 N N N -26.574 10.996 -29.357 1.573 -1.305 -0.371 CAZ 96T 4 96T NAU N1 N 1 1 N N N -25.548 10.067 -28.806 2.502 -0.173 -0.312 NAU 96T 5 96T CAT C4 C 0 1 Y N N -24.355 9.986 -29.449 3.779 -0.282 0.145 CAT 96T 6 96T CAS C5 C 0 1 Y N N -23.894 10.584 -30.575 4.492 -1.385 0.637 CAS 96T 7 96T CAR C6 C 0 1 Y N N -22.631 10.301 -31.108 5.799 -1.233 1.046 CAR 96T 8 96T CAC C7 C 0 1 Y N N -21.839 9.353 -30.467 6.419 0.002 0.976 CAC 96T 9 96T CAD C8 C 0 1 Y N N -22.359 8.735 -29.331 5.724 1.100 0.492 CAD 96T 10 96T CAE C9 C 0 1 Y N N -23.589 9.040 -28.865 4.422 0.959 0.082 CAE 96T 11 96T CAF C10 C 0 1 N N N -24.288 8.533 -27.773 3.396 1.915 -0.482 CAF 96T 12 96T CAP C11 C 0 1 N N N -24.377 6.983 -27.863 3.091 3.031 0.520 CAP 96T 13 96T CAA C12 C 0 1 N N N -23.560 8.944 -26.480 3.877 2.501 -1.810 CAA 96T 14 96T CAG C13 C 0 1 N N N -25.575 9.136 -27.828 2.183 1.034 -0.699 CAG 96T 15 96T CAH C14 C 0 1 N N N -26.530 8.728 -26.942 0.943 1.439 -1.219 CAH 96T 16 96T CAI C15 C 0 1 N N N -28.005 9.182 -26.743 -0.212 0.956 -0.682 CAI 96T 17 96T CAJ C16 C 0 1 N N N -28.717 8.411 -25.592 -1.447 1.248 -1.291 CAJ 96T 18 96T CAK C17 C 0 1 N N N -29.989 8.504 -25.103 -2.595 0.776 -0.752 CAK 96T 19 96T CAL C18 C 0 1 N N N -30.362 7.659 -24.018 -4.004 1.163 -1.148 CAL 96T 20 96T CAQ C19 C 0 1 N N N -30.265 6.165 -24.406 -4.234 2.658 -0.914 CAQ 96T 21 96T CAB C20 C 0 1 N N N -29.524 7.928 -22.745 -4.267 0.802 -2.612 CAB 96T 22 96T CAM C21 C 0 1 Y N N -31.695 7.952 -23.768 -4.884 0.343 -0.234 CAM 96T 23 96T CAN C22 C 0 1 Y N N -32.547 7.411 -22.875 -6.251 0.244 -0.101 CAN 96T 24 96T CAO C23 C 0 1 Y N N -33.870 7.841 -22.778 -6.794 -0.611 0.843 CAO 96T 25 96T CAY C24 C 0 1 Y N N -34.292 8.848 -23.635 -5.960 -1.363 1.650 CAY 96T 26 96T CAX C25 C 0 1 Y N N -33.373 9.369 -24.546 -4.590 -1.267 1.519 CAX 96T 27 96T CAW C26 C 0 1 Y N N -32.088 8.933 -24.607 -4.036 -0.408 0.570 CAW 96T 28 96T NAV N2 N 0 1 N N N -31.048 9.307 -25.403 -2.705 -0.147 0.251 NAV 96T 29 96T CBA C27 C 0 1 N N N -31.284 10.376 -26.433 -1.562 -0.781 0.913 CBA 96T 30 96T CBE C28 C 0 1 N N N -31.409 11.868 -25.940 -1.021 0.149 2.000 CBE 96T 31 96T CBF C29 C 0 1 N N N -32.243 11.952 -24.859 0.245 -0.458 2.607 CBF 96T 32 96T OBG O2 O 0 1 N N N -32.385 12.514 -23.966 0.682 0.349 3.703 OBG 96T 33 96T H1 H1 H 0 1 N N N -28.670 12.917 -32.117 0.929 -5.139 -2.651 H1 96T 34 96T H2 H2 H 0 1 N N N -27.339 11.111 -32.721 0.127 -3.051 -1.811 H2 96T 35 96T H3 H3 H 0 1 N N N -26.492 12.267 -31.638 0.958 -3.997 -0.553 H3 96T 36 96T H4 H4 H 0 1 N N N -28.163 10.027 -30.452 3.041 -2.772 -0.950 H4 96T 37 96T H5 H5 H 0 1 N N N -26.511 9.676 -31.064 2.301 -1.895 -2.310 H5 96T 38 96T H6 H6 H 0 1 N N N -26.105 11.972 -29.553 0.599 -0.958 -0.715 H6 96T 39 96T H7 H7 H 0 1 N N N -27.380 11.118 -28.618 1.472 -1.744 0.622 H7 96T 40 96T H8 H8 H 0 1 N N N -24.523 11.304 -31.078 4.017 -2.353 0.695 H8 96T 41 96T H9 H9 H 0 1 N N N -22.280 10.806 -31.995 6.344 -2.085 1.424 H9 96T 42 96T H10 H10 H 0 1 N N N -20.855 9.105 -30.837 7.443 0.112 1.300 H10 96T 43 96T H11 H11 H 0 1 N N N -21.765 7.997 -28.813 6.207 2.064 0.438 H11 96T 44 96T H12 H12 H 0 1 N N N -24.931 6.596 -26.995 3.999 3.599 0.719 H12 96T 45 96T H13 H13 H 0 1 N N N -24.900 6.699 -28.788 2.331 3.694 0.105 H13 96T 46 96T H14 H14 H 0 1 N N N -23.363 6.557 -27.870 2.724 2.595 1.449 H14 96T 47 96T H15 H15 H 0 1 N N N -24.105 8.548 -25.610 4.063 1.693 -2.518 H15 96T 48 96T H16 H16 H 0 1 N N N -22.538 8.537 -26.489 3.113 3.167 -2.212 H16 96T 49 96T H17 H17 H 0 1 N N N -23.517 10.041 -26.417 4.798 3.061 -1.648 H17 96T 50 96T H18 H18 H 0 1 N N N -26.205 7.956 -26.261 0.905 2.135 -2.044 H18 96T 51 96T H19 H19 H 0 1 N N N -28.482 9.947 -27.337 -0.180 0.348 0.210 H19 96T 52 96T H21 H21 H 0 1 N N N -28.099 7.677 -25.096 -1.479 1.849 -2.187 H21 96T 53 96T H22 H22 H 0 1 N N N -30.559 5.543 -23.548 -3.528 3.232 -1.513 H22 96T 54 96T H23 H23 H 0 1 N N N -30.937 5.962 -25.253 -5.252 2.918 -1.204 H23 96T 55 96T H24 H24 H 0 1 N N N -29.230 5.927 -24.693 -4.088 2.887 0.141 H24 96T 56 96T H25 H25 H 0 1 N N N -29.851 7.252 -21.941 -4.142 -0.272 -2.749 H25 96T 57 96T H26 H26 H 0 1 N N N -28.460 7.752 -22.962 -5.284 1.087 -2.879 H26 96T 58 96T H27 H27 H 0 1 N N N -29.665 8.971 -22.427 -3.561 1.334 -3.250 H27 96T 59 96T H28 H28 H 0 1 N N N -32.197 6.627 -22.220 -6.900 0.833 -0.732 H28 96T 60 96T H29 H29 H 0 1 N N N -34.546 7.404 -22.058 -7.866 -0.690 0.950 H29 96T 61 96T H30 H30 H 0 1 N N N -35.306 9.219 -23.597 -6.384 -2.030 2.386 H30 96T 62 96T H31 H31 H 0 1 N N N -33.694 10.145 -25.225 -3.945 -1.858 2.152 H31 96T 63 96T H32 H32 H 0 1 N N N -32.219 10.125 -26.955 -1.880 -1.721 1.365 H32 96T 64 96T H33 H33 H 0 1 N N N -30.445 10.336 -27.143 -0.780 -0.977 0.179 H33 96T 65 96T H34 H34 H 0 1 N N N -30.413 12.239 -25.657 -0.786 1.120 1.563 H34 96T 66 96T H35 H35 H 0 1 N N N -31.813 12.485 -26.756 -1.773 0.274 2.779 H35 96T 67 96T H36 H36 H 0 1 N N N -33.217 12.088 -25.352 0.032 -1.466 2.960 H36 96T 68 96T H20 H20 H 0 1 N N N -32.174 10.930 -24.458 1.028 -0.496 1.850 H20 96T 69 96T H37 H37 H 0 1 N N N -33.147 12.186 -23.503 1.482 0.023 4.137 H37 96T 70 # 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 96T CBC OBD SING N N 1 96T CBC CBB SING N N 2 96T CAR CAS DOUB Y N 3 96T CAR CAC SING Y N 4 96T CBB CAZ SING N N 5 96T CAS CAT SING Y N 6 96T CAC CAD DOUB Y N 7 96T CAT CAE DOUB Y N 8 96T CAT NAU SING N N 9 96T CAZ NAU SING N N 10 96T CAD CAE SING Y N 11 96T CAE CAF SING N N 12 96T NAU CAG DOUB N N 13 96T CAP CAF SING N N 14 96T CAG CAF SING N N 15 96T CAG CAH SING N N 16 96T CAF CAA SING N N 17 96T CAH CAI DOUB N E 18 96T CAI CAJ SING N N 19 96T CBA CBE SING N N 20 96T CBA NAV SING N N 21 96T CBE CBF SING N N 22 96T CAJ CAK DOUB N Z 23 96T NAV CAK SING N N 24 96T NAV CAW SING N N 25 96T CAK CAL SING N N 26 96T CBF OBG SING N N 27 96T CAW CAX DOUB Y N 28 96T CAW CAM SING Y N 29 96T CAX CAY SING Y N 30 96T CAQ CAL SING N N 31 96T CAL CAM SING N N 32 96T CAL CAB SING N N 33 96T CAM CAN DOUB Y N 34 96T CAY CAO DOUB Y N 35 96T CAN CAO SING Y N 36 96T OBD H1 SING N N 37 96T CBC H2 SING N N 38 96T CBC H3 SING N N 39 96T CBB H4 SING N N 40 96T CBB H5 SING N N 41 96T CAZ H6 SING N N 42 96T CAZ H7 SING N N 43 96T CAS H8 SING N N 44 96T CAR H9 SING N N 45 96T CAC H10 SING N N 46 96T CAD H11 SING N N 47 96T CAP H12 SING N N 48 96T CAP H13 SING N N 49 96T CAP H14 SING N N 50 96T CAA H15 SING N N 51 96T CAA H16 SING N N 52 96T CAA H17 SING N N 53 96T CAH H18 SING N N 54 96T CAI H19 SING N N 55 96T CAJ H21 SING N N 56 96T CAQ H22 SING N N 57 96T CAQ H23 SING N N 58 96T CAQ H24 SING N N 59 96T CAB H25 SING N N 60 96T CAB H26 SING N N 61 96T CAB H27 SING N N 62 96T CAN H28 SING N N 63 96T CAO H29 SING N N 64 96T CAY H30 SING N N 65 96T CAX H31 SING N N 66 96T CBA H32 SING N N 67 96T CBA H33 SING N N 68 96T CBE H34 SING N N 69 96T CBE H35 SING N N 70 96T CBF H36 SING N N 71 96T CBF H20 SING N N 72 96T OBG H37 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 96T InChI InChI 1.03 "InChI=1S/C29H37N2O2/c1-28(2)22-12-5-7-14-24(22)30(18-10-20-32)26(28)16-9-17-27-29(3,4)23-13-6-8-15-25(23)31(27)19-11-21-33/h5-9,12-17,32-33H,10-11,18-21H2,1-4H3/q+1" 96T InChIKey InChI 1.03 RABDLLNSNYDNIC-UHFFFAOYSA-N 96T SMILES_CANONICAL CACTVS 3.385 "CC1(C)/C(=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14" 96T SMILES CACTVS 3.385 "CC1(C)C(=CC=CC2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14" 96T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(c2ccccc2[N+](=C1/C=C/C=C\3/C(c4ccccc4N3CCCO)(C)C)CCCO)C" 96T SMILES "OpenEye OEToolkits" 2.0.6 "CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCO)C" # 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 96T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-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 96T "Create component" 2017-04-26 EBI 96T "Initial release" 2017-12-20 RCSB #