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                    2008-10-14 
_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 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 
R6G C    C    C 0 1 N N N 5.202  1.981 22.127 -11.415 0.465  -2.117 C    R6G 1  
R6G O    O    O 0 1 N N N 6.241  1.499 21.281 -12.793 0.154  -1.907 O    R6G 2  
R6G N    N    N 0 1 N N N -6.911 3.558 14.782 5.561   -3.508 -1.813 N    R6G 3  
R6G N1   N1   N 0 1 N N N 2.728  4.252 12.648 2.990   4.456  -1.007 N1   R6G 4  
R6G C1   C1   C 0 1 Y N N -4.457 3.731 14.298 5.145   -1.407 -0.712 C1   R6G 5  
R6G C2   C2   C 0 1 Y N N -3.123 3.791 14.734 4.263   -0.497 -0.154 C2   R6G 6  
R6G C3   C3   C 0 1 Y N N -2.824 3.743 16.148 2.889   -0.780 -0.151 C3   R6G 7  
R6G C4   C4   C 0 1 Y N N -3.901 3.632 17.091 2.418   -1.977 -0.691 C4   R6G 8  
R6G C5   C5   C 0 1 Y N N -5.228 3.573 16.634 3.306   -2.878 -1.238 C5   R6G 9  
R6G C6   C6   C 0 1 Y N N -5.513 3.622 15.238 4.669   -2.594 -1.252 C6   R6G 10 
R6G C7   C7   C 0 1 N N N -1.449 3.806 16.591 1.941   0.207  0.417  C7   R6G 11 
R6G C8   C8   C 0 1 N N N -0.392 3.917 15.610 2.454   1.458  0.718  C8   R6G 12 
R6G C9   C9   C 0 1 N N N -0.724 3.964 14.204 3.894   1.708  0.498  C9   R6G 13 
R6G O1   O1   O 0 1 N N N -2.075 3.901 13.790 4.737   0.652  0.397  O1   R6G 14 
R6G C10  C10  C 0 1 N N N 0.298  4.073 13.246 4.308   2.969  0.368  C10  R6G 15 
R6G C11  C11  C 0 1 N N R 1.655  4.138 13.651 3.336   4.114  0.379  C11  R6G 16 
R6G C12  C12  C 0 1 N N N 1.993  4.092 15.036 2.077   3.797  1.128  C12  R6G 17 
R6G C13  C13  C 0 1 N N N 0.986  3.983 16.010 1.642   2.544  1.278  C13  R6G 18 
R6G C14  C14  C 0 1 Y N N -1.143 3.759 17.971 0.525   -0.124 0.648  C14  R6G 19 
R6G C15  C15  C 0 1 Y N N -1.169 2.514 18.662 -0.461  0.374  -0.208 C15  R6G 20 
R6G C16  C16  C 0 1 Y N N -0.870 2.458 20.025 -1.774  0.069  0.003  C16  R6G 21 
R6G C17  C17  C 0 1 Y N N -0.535 3.636 20.742 -2.150  -0.745 1.079  C17  R6G 22 
R6G C18  C18  C 0 1 Y N N -0.499 4.881 20.089 -1.183  -1.253 1.945  C18  R6G 23 
R6G C19  C19  C 0 1 Y N N -0.800 4.971 18.700 0.160   -0.951 1.734  C19  R6G 24 
R6G C20  C20  C 0 1 N N N 3.470  4.164 15.466 1.281   4.925  1.730  C20  R6G 25 
R6G C21  C21  C 0 1 N N N -6.382 3.455 17.647 2.801   -4.172 -1.823 C21  R6G 26 
R6G C22  C22  C 0 1 N N N -0.758 6.342 17.996 1.192   -1.487 2.639  C22  R6G 27 
R6G O2   O2   O 0 1 N N N -0.460 7.366 18.649 0.838   -2.276 3.673  O2   R6G 28 
R6G O3   O3   O 0 1 N N N -1.019 6.438 16.778 2.362   -1.217 2.454  O3   R6G 29 
R6G C23  C23  C 0 1 N N N -0.208 3.565 22.237 -3.574  -1.067 1.296  C23  R6G 30 
R6G O4   O4   O 0 1 N N N -0.101 4.623 22.895 -3.902  -1.773 2.229  O4   R6G 31 
R6G N2   N2   N 0 1 N N N -0.045 2.380 22.844 -4.511  -0.577 0.460  N2   R6G 32 
R6G C24  C24  C 0 1 N N N 0.328  2.324 24.276 -5.924  -0.896 0.675  C24  R6G 33 
R6G C25  C25  C 0 1 N N N 1.697  2.998 24.504 -6.770  -0.220 -0.406 C25  R6G 34 
R6G C26  C26  C 0 1 N N N 2.847  2.120 23.965 -8.246  -0.553 -0.181 C26  R6G 35 
R6G C27  C27  C 0 1 N N N 2.708  1.902 22.447 -9.092  0.123  -1.261 C27  R6G 36 
R6G C28  C28  C 0 1 N N N 3.939  1.143 21.916 -10.569 -0.211 -1.036 C28  R6G 37 
R6G C29  C29  C 0 1 N N N 2.412  4.313 11.212 3.978   5.375  -1.586 C29  R6G 38 
R6G C30  C30  C 0 1 N N N 1.578  5.558 10.902 3.585   5.707  -3.027 C30  R6G 39 
R6G C31  C31  C 0 1 N N N -7.234 3.602 13.347 6.996   -3.214 -1.830 C31  R6G 40 
R6G C32  C32  C 0 1 N N N -8.751 3.532 13.161 7.745   -4.370 -2.496 C32  R6G 41 
R6G HC1  1HC  H 0 1 N N N 5.520  1.905 23.177 -11.106 0.105  -3.099 HC1  R6G 42 
R6G HC2  2HC  H 0 1 N N N 4.989  3.032 21.882 -11.274 1.545  -2.066 HC2  R6G 43 
R6G H281 1H28 H 0 0 N N N 3.809  0.946 20.842 -10.877 0.150  -0.055 H281 R6G 44 
R6G H282 2H28 H 0 0 N N N 4.041  0.193 22.461 -10.709 -1.290 -1.087 H282 R6G 45 
R6G H    H    H 0 1 N N N -7.269 2.686 15.117 5.231   -4.338 -2.191 H    R6G 46 
R6G H311 1H31 H 0 0 N N N -6.855 4.540 12.915 7.172   -2.296 -2.391 H311 R6G 47 
R6G H312 2H31 H 0 0 N N N -6.763 2.747 12.840 7.354   -3.090 -0.808 H312 R6G 48 
R6G H1   H1   H 0 1 N N N 3.210  5.103 12.858 2.895   3.624  -1.572 H1   R6G 49 
R6G H291 1H29 H 0 0 N N N 3.349  4.354 10.637 4.010   6.292  -0.998 H291 R6G 50 
R6G H292 2H29 H 0 0 N N N 1.835  3.418 10.935 4.962   4.904  -1.577 H292 R6G 51 
R6G HA   HA   H 0 1 N N N -4.679 3.768 13.242 6.203   -1.191 -0.730 HA   R6G 52 
R6G H4   H4   H 0 1 N N N -3.691 3.594 18.150 1.361   -2.197 -0.679 H4   R6G 53 
R6G H211 1H21 H 0 0 N N N -5.973 3.427 18.668 2.575   -4.029 -2.879 H211 R6G 54 
R6G H212 2H21 H 0 0 N N N -7.050 4.322 17.544 3.565   -4.942 -1.715 H212 R6G 55 
R6G H213 3H21 H 0 0 N N N -6.947 2.531 17.453 1.897   -4.480 -1.296 H213 R6G 56 
R6G H13  H13  H 0 1 N N N 1.248  3.949 17.057 0.718   2.336  1.798  H13  R6G 57 
R6G H10  H10  H 0 1 N N N 0.049  4.107 12.196 5.363   3.171  0.252  H10  R6G 58 
R6G H201 1H20 H 0 0 N N N 4.112  4.181 14.573 0.549   5.281  1.005  H201 R6G 59 
R6G H202 2H20 H 0 0 N N N 3.636  5.078 16.054 0.765   4.570  2.623  H202 R6G 60 
R6G H203 3H20 H 0 0 N N N 3.717  3.284 16.078 1.952   5.741  1.999  H203 R6G 61 
R6G H15  H15  H 0 1 N N N -1.421 1.609 18.129 -0.182  1.003  -1.041 H15  R6G 62 
R6G H16  H16  H 0 1 N N N -0.894 1.508 20.539 -2.529  0.459  -0.664 H16  R6G 63 
R6G H18  H18  H 0 1 N N N -0.242 5.772 20.643 -1.474  -1.880 2.774  H18  R6G 64 
R6G H2   H2   H 0 1 N N N -0.478 8.124 18.076 1.550   -2.603 4.239  H2   R6G 65 
R6G HB   HB   H 0 1 N N N -0.176 1.533 22.329 -4.249  -0.013 -0.285 HB   R6G 66 
R6G H241 1H24 H 0 0 N N N -0.436 2.849 24.868 -6.065  -1.975 0.625  H241 R6G 67 
R6G H242 2H24 H 0 0 N N N 0.393  1.271 24.587 -6.233  -0.535 1.657  H242 R6G 68 
R6G H251 1H25 H 0 0 N N N 1.710  3.965 23.979 -6.630  0.860  -0.355 H251 R6G 69 
R6G H252 2H25 H 0 0 N N N 1.842  3.139 25.585 -6.462  -0.581 -1.387 H252 R6G 70 
R6G H261 1H26 H 0 0 N N N 3.805  2.621 24.168 -8.387  -1.633 -0.231 H261 R6G 71 
R6G H262 2H26 H 0 0 N N N 2.807  1.142 24.466 -8.555  -0.192 0.801  H262 R6G 72 
R6G H271 1H27 H 0 0 N N N 1.801  1.314 22.244 -8.952  1.202  -1.211 H271 R6G 73 
R6G H272 2H27 H 0 0 N N N 2.637  2.878 21.944 -8.784  -0.238 -2.243 H272 R6G 74 
R6G H301 1H30 H 0 0 N N N 1.378  6.107 11.834 3.553   4.790  -3.615 H301 R6G 75 
R6G H302 2H30 H 0 0 N N N 2.131  6.206 10.206 2.602   6.178  -3.035 H302 R6G 76 
R6G H303 3H30 H 0 0 N N N 0.625  5.256 10.443 4.318   6.389  -3.456 H303 R6G 77 
R6G H321 1H32 H 0 0 N N N -9.241 3.515 14.146 7.569   -5.288 -1.935 H321 R6G 78 
R6G H322 2H32 H 0 0 N N N -9.092 4.412 12.597 7.388   -4.494 -3.518 H322 R6G 79 
R6G H323 3H32 H 0 0 N N N -9.010 2.618 12.607 8.813   -4.151 -2.508 H323 R6G 80 
R6G HO1  1HO  H 0 1 N N N 5.907  1.392 20.398 -13.390 0.550  -2.557 HO1  R6G 81 
R6G H11  H11  H 0 1 N N N 0.695  4.223 13.120 3.814   4.976  0.844  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                1.02b 
InChI=1/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/f/h36,39H 
R6G InChIKey         InChI                1.02b INWCCTLLQCEQJQ-IRLBKHCQDN 
R6G SMILES_CANONICAL CACTVS               3.341 CCN[C@H]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO 
R6G SMILES           CACTVS               3.341 CCN[CH]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO 
R6G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNc1cc2c(cc1C)C(=C3C=C([C@H](C=C3O2)NCC)C)c4ccc(cc4C(=O)O)C(=O)NCCCCCCO 
R6G SMILES           "OpenEye OEToolkits" 1.5.0 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"   
# 
