data_R6G # _chem_comp.id R6G _chem_comp.name "RHODAMINE 6G" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H41 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-19 _chem_comp.pdbx_modified_date 2012-01-05 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 559.696 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R6G _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 ? _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 R6G C C C 0 1 N N N 5.202 1.981 22.127 -11.755 -0.356 -1.698 C R6G 1 R6G O O O 0 1 N N N 6.241 1.499 21.281 -13.108 -0.424 -1.243 O R6G 2 R6G N N N 0 1 N N N -6.911 3.558 14.782 5.222 -4.325 -0.395 N R6G 3 R6G N1 N1 N 0 1 N N N 2.728 4.252 12.648 4.185 3.989 0.300 N1 R6G 4 R6G C1 C1 C 0 1 Y N N -4.457 3.731 14.298 4.748 -2.076 -1.115 C1 R6G 5 R6G C2 C2 C 0 1 Y N N -3.123 3.791 14.734 3.903 -0.980 -1.152 C2 R6G 6 R6G C3 C3 C 0 1 Y N N -2.824 3.743 16.148 2.669 -1.036 -0.486 C3 R6G 7 R6G C4 C4 C 0 1 Y N N -3.901 3.632 17.091 2.292 -2.192 0.195 C4 R6G 8 R6G C5 C5 C 0 1 Y N N -5.228 3.573 16.634 3.139 -3.279 0.221 C5 R6G 9 R6G C6 C6 C 0 1 Y N N -5.513 3.622 15.238 4.367 -3.223 -0.430 C6 R6G 10 R6G C7 C7 C 0 1 N N N -1.449 3.806 16.591 1.778 0.149 -0.498 C7 R6G 11 R6G C8 C8 C 0 1 N N N -0.392 3.917 15.610 2.317 1.325 -0.991 C8 R6G 12 R6G C9 C9 C 0 1 N N N -0.724 3.964 14.204 3.704 1.314 -1.501 C9 R6G 13 R6G O1 O1 O 0 1 N N N -2.075 3.901 13.790 4.269 0.131 -1.845 O1 R6G 14 R6G C10 C10 C 0 1 N N N 0.298 4.073 13.246 4.367 2.470 -1.570 C10 R6G 15 R6G C11 C11 C 0 1 N N R 1.655 4.138 13.651 3.752 3.750 -1.083 C11 R6G 16 R6G C12 C12 C 0 1 N N N 1.993 4.092 15.036 2.254 3.725 -1.124 C12 R6G 17 R6G C13 C13 C 0 1 N N N 0.986 3.983 16.010 1.565 2.584 -1.062 C13 R6G 18 R6G C14 C14 C 0 1 Y N N -1.143 3.759 17.971 0.391 0.077 -0.012 C14 R6G 19 R6G C15 C15 C 0 1 Y N N -1.169 2.514 18.662 -0.671 0.063 -0.921 C15 R6G 20 R6G C16 C16 C 0 1 Y N N -0.870 2.458 20.025 -1.959 -0.003 -0.474 C16 R6G 21 R6G C17 C17 C 0 1 Y N N -0.535 3.636 20.742 -2.232 -0.057 0.898 C17 R6G 22 R6G C18 C18 C 0 1 Y N N -0.499 4.881 20.089 -1.189 -0.044 1.822 C18 R6G 23 R6G C19 C19 C 0 1 Y N N -0.800 4.971 18.700 0.128 0.017 1.375 C19 R6G 24 R6G C20 C20 C 0 1 N N N 3.470 4.164 15.466 1.503 5.027 -1.237 C20 R6G 25 R6G C21 C21 C 0 1 N N N -6.382 3.455 17.647 2.734 -4.531 0.956 C21 R6G 26 R6G C22 C22 C 0 1 N N N -0.758 6.342 17.996 1.241 0.026 2.342 C22 R6G 27 R6G O2 O2 O 0 1 N N N -0.460 7.366 18.649 0.985 -0.032 3.664 O2 R6G 28 R6G O3 O3 O 0 1 N N N -1.019 6.438 16.778 2.388 0.084 1.947 O3 R6G 29 R6G C23 C23 C 0 1 N N N -0.208 3.565 22.237 -3.630 -0.128 1.368 C23 R6G 30 R6G O4 O4 O 0 1 N N N -0.101 4.623 22.895 -3.870 -0.175 2.559 O4 R6G 31 R6G N2 N2 N 0 1 N N N -0.045 2.380 22.844 -4.641 -0.140 0.476 N2 R6G 32 R6G C24 C24 C 0 1 N N N 0.328 2.324 24.276 -6.028 -0.210 0.942 C24 R6G 33 R6G C25 C25 C 0 1 N N N 1.697 2.998 24.504 -6.971 -0.210 -0.262 C25 R6G 34 R6G C26 C26 C 0 1 N N N 2.847 2.120 23.965 -8.420 -0.283 0.225 C26 R6G 35 R6G C27 C27 C 0 1 N N N 2.708 1.902 22.447 -9.363 -0.283 -0.980 C27 R6G 36 R6G C28 C28 C 0 1 N N N 3.939 1.143 21.916 -10.812 -0.356 -0.493 C28 R6G 37 R6G C29 C29 C 0 1 N N N 2.412 4.313 11.212 5.488 4.667 0.335 C29 R6G 38 R6G C30 C30 C 0 1 N N N 1.578 5.558 10.902 5.905 4.897 1.789 C30 R6G 39 R6G C31 C31 C 0 1 N N N -7.234 3.602 13.347 6.516 -4.270 -1.079 C31 R6G 40 R6G C32 C32 C 0 1 N N N -8.751 3.532 13.161 7.251 -5.598 -0.887 C32 R6G 41 R6G HC1 1HC H 0 1 N N N 5.520 1.905 23.177 -11.540 -1.219 -2.328 HC1 R6G 42 R6G HC2 2HC H 0 1 N N N 4.989 3.032 21.882 -11.611 0.559 -2.272 HC2 R6G 43 R6G H281 1H28 H 0 0 N N N 3.809 0.946 20.842 -11.028 0.507 0.137 H281 R6G 44 R6G H282 2H28 H 0 0 N N N 4.041 0.193 22.461 -10.956 -1.271 0.081 H282 R6G 45 R6G H H H 0 1 N N N -7.269 2.686 15.117 4.959 -5.127 0.082 H R6G 46 R6G H311 1H31 H 0 0 N N N -6.855 4.540 12.915 6.358 -4.094 -2.143 H311 R6G 47 R6G H312 2H31 H 0 0 N N N -6.763 2.747 12.840 7.114 -3.460 -0.661 H312 R6G 48 R6G H1 H1 H 0 1 N N N 3.210 5.103 12.858 3.491 4.512 0.811 H1 R6G 49 R6G H291 1H29 H 0 0 N N N 3.349 4.354 10.637 6.234 4.047 -0.163 H291 R6G 50 R6G H292 2H29 H 0 0 N N N 1.835 3.418 10.935 5.411 5.626 -0.178 H292 R6G 51 R6G HA HA H 0 1 N N N -4.679 3.768 13.242 5.701 -2.041 -1.622 HA R6G 52 R6G H4 H4 H 0 1 N N N -3.691 3.594 18.150 1.338 -2.236 0.701 H4 R6G 53 R6G H211 1H21 H 0 0 N N N -5.973 3.427 18.668 2.199 -5.194 0.277 H211 R6G 54 R6G H212 2H21 H 0 0 N N N -7.050 4.322 17.544 3.624 -5.036 1.331 H212 R6G 55 R6G H213 3H21 H 0 0 N N N -6.947 2.531 17.453 2.086 -4.268 1.793 H213 R6G 56 R6G H13 H13 H 0 1 N N N 1.248 3.949 17.057 0.485 2.586 -1.065 H13 R6G 57 R6G H10 H10 H 0 1 N N N 0.049 4.107 12.196 5.365 2.484 -1.984 H10 R6G 58 R6G H201 1H20 H 0 0 N N N 4.112 4.181 14.573 1.351 5.269 -2.289 H201 R6G 59 R6G H202 2H20 H 0 0 N N N 3.636 5.078 16.054 0.536 4.933 -0.742 H202 R6G 60 R6G H203 3H20 H 0 0 N N N 3.717 3.284 16.078 2.079 5.821 -0.761 H203 R6G 61 R6G H15 H15 H 0 1 N N N -1.421 1.609 18.129 -0.471 0.105 -1.982 H15 R6G 62 R6G H16 H16 H 0 1 N N N -0.894 1.508 20.539 -2.773 -0.014 -1.184 H16 R6G 63 R6G H18 H18 H 0 1 N N N -0.242 5.772 20.643 -1.401 -0.085 2.880 H18 R6G 64 R6G H2 H2 H 0 1 N N N -0.478 8.124 18.076 1.747 -0.023 4.259 H2 R6G 65 R6G HB HB H 0 1 N N N -0.176 1.533 22.329 -4.450 -0.102 -0.474 HB R6G 66 R6G H241 1H24 H 0 0 N N N -0.436 2.849 24.868 -6.172 -1.125 1.517 H241 R6G 67 R6G H242 2H24 H 0 0 N N N 0.393 1.271 24.587 -6.243 0.653 1.573 H242 R6G 68 R6G H251 1H25 H 0 0 N N N 1.710 3.965 23.979 -6.827 0.705 -0.837 H251 R6G 69 R6G H252 2H25 H 0 0 N N N 1.842 3.139 25.585 -6.756 -1.073 -0.893 H252 R6G 70 R6G H261 1H26 H 0 0 N N N 3.805 2.621 24.168 -8.564 -1.198 0.799 H261 R6G 71 R6G H262 2H26 H 0 0 N N N 2.807 1.142 24.466 -8.635 0.580 0.855 H262 R6G 72 R6G H271 1H27 H 0 0 N N N 1.801 1.314 22.244 -9.219 0.632 -1.555 H271 R6G 73 R6G H272 2H27 H 0 0 N N N 2.637 2.878 21.944 -9.148 -1.146 -1.610 H272 R6G 74 R6G H301 1H30 H 0 0 N N N 1.378 6.107 11.834 5.159 5.517 2.287 H301 R6G 75 R6G H302 2H30 H 0 0 N N N 2.131 6.206 10.206 5.981 3.938 2.301 H302 R6G 76 R6G H303 3H30 H 0 0 N N N 0.625 5.256 10.443 6.871 5.401 1.814 H303 R6G 77 R6G H321 1H32 H 0 0 N N N -9.241 3.515 14.146 7.410 -5.775 0.177 H321 R6G 78 R6G H322 2H32 H 0 0 N N N -9.092 4.412 12.597 6.654 -6.408 -1.304 H322 R6G 79 R6G H323 3H32 H 0 0 N N N -9.010 2.618 12.607 8.214 -5.557 -1.396 H323 R6G 80 R6G HO1 1HO H 0 1 N N N 5.907 1.392 20.398 -13.763 -0.428 -1.955 HO1 R6G 81 R6G H11 H11 H 0 1 N N N 0.695 4.223 13.120 4.106 4.570 -1.708 H11 R6G 82 # 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 R6G C O SING N N 1 R6G C C28 SING N N 2 R6G C HC1 SING N N 3 R6G C HC2 SING N N 4 R6G O HO1 SING N N 5 R6G N C6 SING N N 6 R6G N C31 SING N N 7 R6G N H SING N N 8 R6G N1 C11 SING N N 9 R6G N1 C29 SING N N 10 R6G N1 H1 SING N N 11 R6G C1 C2 DOUB Y N 12 R6G C1 C6 SING Y N 13 R6G C1 HA SING N N 14 R6G C2 C3 SING Y N 15 R6G C2 O1 SING N N 16 R6G C3 C4 DOUB Y N 17 R6G C3 C7 SING N N 18 R6G C4 C5 SING Y N 19 R6G C4 H4 SING N N 20 R6G C5 C6 DOUB Y N 21 R6G C5 C21 SING N N 22 R6G C7 C8 DOUB N N 23 R6G C7 C14 SING N N 24 R6G C8 C9 SING N N 25 R6G C8 C13 SING N N 26 R6G C9 O1 SING N N 27 R6G C9 C10 DOUB N N 28 R6G C10 C11 SING N N 29 R6G C10 H10 SING N N 30 R6G C11 H11 SING N N 31 R6G C11 C12 SING N N 32 R6G C12 C13 DOUB N N 33 R6G C12 C20 SING N N 34 R6G C13 H13 SING N N 35 R6G C14 C15 SING Y N 36 R6G C14 C19 DOUB Y N 37 R6G C15 C16 DOUB Y N 38 R6G C15 H15 SING N N 39 R6G C16 C17 SING Y N 40 R6G C16 H16 SING N N 41 R6G C17 C18 DOUB Y N 42 R6G C17 C23 SING N N 43 R6G C18 C19 SING Y N 44 R6G C18 H18 SING N N 45 R6G C19 C22 SING N N 46 R6G C20 H201 SING N N 47 R6G C20 H202 SING N N 48 R6G C20 H203 SING N N 49 R6G C21 H211 SING N N 50 R6G C21 H212 SING N N 51 R6G C21 H213 SING N N 52 R6G C22 O2 SING N N 53 R6G C22 O3 DOUB N N 54 R6G O2 H2 SING N N 55 R6G C23 O4 DOUB N N 56 R6G C23 N2 SING N N 57 R6G N2 C24 SING N N 58 R6G N2 HB SING N N 59 R6G C24 C25 SING N N 60 R6G C24 H241 SING N N 61 R6G C24 H242 SING N N 62 R6G C25 C26 SING N N 63 R6G C25 H251 SING N N 64 R6G C25 H252 SING N N 65 R6G C26 C27 SING N N 66 R6G C26 H261 SING N N 67 R6G C26 H262 SING N N 68 R6G C27 C28 SING N N 69 R6G C27 H271 SING N N 70 R6G C27 H272 SING N N 71 R6G C28 H281 SING N N 72 R6G C28 H282 SING N N 73 R6G C29 C30 SING N N 74 R6G C29 H291 SING N N 75 R6G C29 H292 SING N N 76 R6G C30 H301 SING N N 77 R6G C30 H302 SING N N 78 R6G C30 H303 SING N N 79 R6G C31 C32 SING N N 80 R6G C31 H311 SING N N 81 R6G C31 H312 SING N N 82 R6G C32 H321 SING N N 83 R6G C32 H322 SING N N 84 R6G C32 H323 SING N N 85 # 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 R6G SMILES ACDLabs 10.04 "O=C(NCCCCCCO)c4ccc(C=1c3c(OC=2C=1C=C(C)C(NCC)C=2)cc(c(c3)C)NCC)c(C(=O)O)c4" R6G InChI InChI 1.03 "InChI=1S/C33H41N3O5/c1-5-34-27-18-29-25(15-20(27)3)31(26-16-21(4)28(35-6-2)19-30(26)41-29)23-12-11-22(17-24(23)33(39)40)32(38)36-13-9-7-8-10-14-37/h11-12,15-19,27,34-35,37H,5-10,13-14H2,1-4H3,(H,36,38)(H,39,40)/t27-/m0/s1" R6G InChIKey InChI 1.03 INWCCTLLQCEQJQ-MHZLTWQESA-N R6G SMILES_CANONICAL CACTVS 3.385 "CCN[C@H]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO" R6G SMILES CACTVS 3.385 "CCN[CH]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO" R6G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CCNc1cc2c(cc1C)C(=C3C=C([C@H](C=C3O2)NCC)C)c4ccc(cc4C(=O)O)C(=O)NCCCCCCO" R6G SMILES "OpenEye OEToolkits" 1.7.5 "CCNc1cc2c(cc1C)C(=C3C=C(C(C=C3O2)NCC)C)c4ccc(cc4C(=O)O)C(=O)NCCCCCCO" # 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 R6G "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(3S)-3,6-bis(ethylamino)-2,7-dimethyl-3H-xanthen-9-yl]-5-[(6-hydroxyhexyl)carbamoyl]benzoic acid" R6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(3S)-3,6-bis(ethylamino)-2,7-dimethyl-3H-xanthen-9-yl]-5-(6-hydroxyhexylcarbamoyl)benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R6G "Create component" 2007-06-19 RCSB R6G "Modify descriptor" 2011-06-04 RCSB R6G "Modify descriptor" 2012-01-05 RCSB R6G "Modify coordinates" 2012-01-05 RCSB #