data_RHQ
# 
_chem_comp.id                                    RHQ 
_chem_comp.name                                  "RHODAMINE 6G" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H31 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-09-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        443.557 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RHQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JUS 
_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 
RHQ C1   C1   C 0 1 Y N N -63.534 -46.259 1.538  0.587  -1.790 0.152  C1   RHQ 1  
RHQ C2   C2   C 0 1 Y N N -63.304 -46.069 3.025  0.874  -0.489 0.624  C2   RHQ 2  
RHQ C3   C3   C 0 1 Y N N -61.968 -45.537 3.481  2.192  -0.136 0.964  C3   RHQ 3  
RHQ C4   C4   C 0 1 Y N N -60.910 -45.229 2.430  3.191  -1.049 0.846  C4   RHQ 4  
RHQ C5   C5   C 0 1 Y N N -61.181 -45.466 1.025  2.917  -2.344 0.371  C5   RHQ 5  
RHQ C6   C6   C 0 1 Y N N -62.469 -45.956 0.486  1.613  -2.708 0.029  C6   RHQ 6  
RHQ O1   O1   O 0 1 Y N N -64.764 -46.769 0.917  -0.674 -2.139 -0.177 O1   RHQ 7  
RHQ C7   C7   C 0 1 Y N N -65.828 -47.137 1.924  -1.702 -1.270 -0.071 C7   RHQ 8  
RHQ C8   C8   C 0 1 Y N N -65.651 -46.980 3.477  -1.485 0.047  0.394  C8   RHQ 9  
RHQ C9   C9   C 0 1 Y N N -64.406 -46.437 4.202  -0.176 0.453  0.749  C9   RHQ 10 
RHQ C10  C10  C 0 1 Y N N -67.021 -47.651 1.355  -2.980 -1.665 -0.418 C10  RHQ 11 
RHQ C11  C11  C 0 1 Y N N -68.198 -48.123 2.197  -4.040 -0.763 -0.307 C11  RHQ 12 
RHQ C12  C12  C 0 1 Y N N -68.099 -47.989 3.747  -3.815 0.545  0.157  C12  RHQ 13 
RHQ C13  C13  C 0 1 Y N N -66.896 -47.460 4.353  -2.562 0.944  0.500  C13  RHQ 14 
RHQ N1   N1   N 0 1 N N N -69.233 -48.669 1.410  -5.299 -1.153 -0.649 N1   RHQ 15 
RHQ C14  C14  C 0 1 Y N N -63.999 -46.533 5.811  0.087  1.819  1.237  C14  RHQ 16 
RHQ C15  C15  C 0 1 Y N N -63.712 -47.876 6.370  -0.277 2.184  2.533  C15  RHQ 17 
RHQ C16  C16  C 0 1 Y N N -63.307 -48.111 7.883  -0.028 3.465  2.985  C16  RHQ 18 
RHQ C17  C17  C 0 1 Y N N -63.197 -46.944 8.856  0.582  4.395  2.159  C17  RHQ 19 
RHQ C18  C18  C 0 1 Y N N -63.469 -45.615 8.330  0.950  4.052  0.871  C18  RHQ 20 
RHQ C19  C19  C 0 1 Y N N -63.840 -45.424 6.926  0.714  2.764  0.398  C19  RHQ 21 
RHQ C20  C20  C 0 1 N N N -69.231 -48.441 4.743  -4.967 1.509  0.273  C20  RHQ 22 
RHQ C21  C21  C 0 1 N N N -59.434 -44.698 2.822  4.603  -0.668 1.211  C21  RHQ 23 
RHQ C22  C22  C 0 1 N N N -70.771 -48.723 1.676  -5.519 -2.464 -1.265 C22  RHQ 24 
RHQ C23  C23  C 0 1 N N N -71.124 -50.099 2.388  -6.338 -3.342 -0.317 C23  RHQ 25 
RHQ N2   N2   N 1 1 N N N -60.356 -45.317 -0.179 3.927  -3.249 0.250  N2   RHQ 26 
RHQ C24  C24  C 0 1 N N N -58.973 -44.915 -0.487 3.644  -4.601 -0.238 C24  RHQ 27 
RHQ C25  C25  C 0 1 N N N -59.092 -43.851 -1.673 4.942  -5.411 -0.279 C25  RHQ 28 
RHQ C26  C26  C 0 1 N N N -64.034 -44.038 6.676  1.106  2.393  -0.977 C26  RHQ 29 
RHQ O27  O27  O 0 1 N N N -63.414 -43.549 5.603  0.898  1.268  -1.385 O27  RHQ 30 
RHQ O2   O2   O 0 1 N N N -64.908 -43.299 7.642  1.694  3.303  -1.778 O2   RHQ 31 
RHQ C28  C28  C 0 1 N N N -65.282 -41.860 7.604  2.079  2.938  -3.130 C28  RHQ 32 
RHQ C29  C29  C 0 1 N N N -64.975 -41.229 6.234  2.721  4.144  -3.820 C29  RHQ 33 
RHQ H31  1H3  H 0 1 N N N -61.770 -45.377 4.554  2.410  0.859  1.322  H31  RHQ 34 
RHQ H61  1H6  H 0 1 N N N -62.621 -46.083 -0.599 1.407  -3.705 -0.331 H61  RHQ 35 
RHQ H101 1H10 H 0 0 N N N -67.033 -47.683 0.252  -3.159 -2.668 -0.774 H101 RHQ 36 
RHQ H131 1H13 H 0 0 N N N -66.927 -47.423 5.455  -2.395 1.950  0.855  H131 RHQ 37 
RHQ HN11 1HN1 H 0 0 N N N -68.957 -49.636 1.243  -6.051 -0.562 -0.485 HN11 RHQ 38 
RHQ H151 1H15 H 0 0 N N N -63.800 -48.709 5.652  -0.753 1.465  3.183  H151 RHQ 39 
RHQ H161 1H16 H 0 0 N N N -63.094 -49.121 8.272  -0.311 3.745  3.989  H161 RHQ 40 
RHQ H171 1H17 H 0 0 N N N -62.926 -47.058 9.919  0.770  5.394  2.523  H171 RHQ 41 
RHQ H181 1H18 H 0 0 N N N -63.393 -44.743 9.002  1.425  4.783  0.233  H181 RHQ 42 
RHQ H201 1H20 H 0 0 N N N -69.160 -48.345 5.851  -5.411 1.427  1.265  H201 RHQ 43 
RHQ H202 2H20 H 0 0 N N N -70.168 -47.925 4.429  -4.608 2.526  0.117  H202 RHQ 44 
RHQ H203 3H20 H 0 0 N N N -69.455 -49.510 4.520  -5.718 1.269  -0.481 H203 RHQ 45 
RHQ H211 1H21 H 0 0 N N N -58.659 -44.472 2.052  4.776  -0.884 2.265  H211 RHQ 46 
RHQ H212 2H21 H 0 0 N N N -59.558 -43.787 3.453  5.303  -1.241 0.603  H212 RHQ 47 
RHQ H213 3H21 H 0 0 N N N -58.993 -45.425 3.542  4.750  0.396  1.029  H213 RHQ 48 
RHQ H221 1H22 H 0 0 N N N -71.133 -47.840 2.253  -6.059 -2.339 -2.203 H221 RHQ 49 
RHQ H222 2H22 H 0 0 N N N -71.368 -48.558 0.749  -4.557 -2.939 -1.460 H222 RHQ 50 
RHQ H231 1H23 H 0 0 N N N -72.222 -50.137 2.577  -5.797 -3.467 0.621  H231 RHQ 51 
RHQ H232 2H23 H 0 0 N N N -70.761 -50.981 1.810  -7.300 -2.867 -0.121 H232 RHQ 52 
RHQ H233 3H23 H 0 0 N N N -70.526 -50.263 3.315  -6.501 -4.317 -0.775 H233 RHQ 53 
RHQ HN21 1HN2 H 0 0 N N N -60.880 -45.554 -1.021 4.834  -2.999 0.487  HN21 RHQ 54 
RHQ H241 1H24 H 0 0 N N N -58.407 -44.539 0.397  3.220  -4.544 -1.241 H241 RHQ 55 
RHQ H242 2H24 H 0 0 N N N -58.298 -45.771 -0.719 2.934  -5.088 0.430  H242 RHQ 56 
RHQ H251 1H25 H 0 0 N N N -58.045 -43.546 -1.906 5.366  -5.467 0.724  H251 RHQ 57 
RHQ H252 2H25 H 0 0 N N N -59.657 -44.227 -2.557 4.732  -6.417 -0.642 H252 RHQ 58 
RHQ H253 3H25 H 0 0 N N N -59.766 -42.994 -1.440 5.653  -4.924 -0.947 H253 RHQ 59 
RHQ H281 1H28 H 0 0 N N N -66.348 -41.709 7.891  2.795  2.117  -3.094 H281 RHQ 60 
RHQ H282 2H28 H 0 0 N N N -64.796 -41.291 8.431  1.196  2.627  -3.688 H282 RHQ 61 
RHQ H291 1H29 H 0 0 N N N -65.255 -40.150 6.205  2.005  4.965  -3.855 H291 RHQ 62 
RHQ H292 2H29 H 0 0 N N N -63.908 -41.379 5.946  3.604  4.455  -3.261 H292 RHQ 63 
RHQ H293 3H29 H 0 0 N N N -65.460 -41.797 5.406  3.010  3.870  -4.834 H293 RHQ 64 
# 
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 
RHQ C1  C2   SING N N 1  
RHQ C1  C6   DOUB Y N 2  
RHQ C1  O1   SING Y N 3  
RHQ C2  C3   SING Y N 4  
RHQ C2  C9   DOUB Y N 5  
RHQ C3  C4   DOUB Y N 6  
RHQ C3  H31  SING N N 7  
RHQ C4  C5   SING Y N 8  
RHQ C4  C21  SING N N 9  
RHQ C5  C6   SING Y N 10 
RHQ C5  N2   DOUB N Z 11 
RHQ C6  H61  SING N N 12 
RHQ O1  C7   SING Y N 13 
RHQ C7  C8   DOUB Y N 14 
RHQ C7  C10  SING Y N 15 
RHQ C8  C9   SING Y N 16 
RHQ C8  C13  SING Y N 17 
RHQ C9  C14  SING N N 18 
RHQ C10 C11  DOUB Y N 19 
RHQ C10 H101 SING N N 20 
RHQ C11 C12  SING Y N 21 
RHQ C11 N1   SING N N 22 
RHQ C12 C13  DOUB Y N 23 
RHQ C12 C20  SING N N 24 
RHQ C13 H131 SING N N 25 
RHQ N1  C22  SING N N 26 
RHQ N1  HN11 SING N N 27 
RHQ C14 C15  DOUB Y N 28 
RHQ C14 C19  SING Y N 29 
RHQ C15 C16  SING Y N 30 
RHQ C15 H151 SING N N 31 
RHQ C16 C17  DOUB Y N 32 
RHQ C16 H161 SING N N 33 
RHQ C17 C18  SING Y N 34 
RHQ C17 H171 SING N N 35 
RHQ C18 C19  DOUB Y N 36 
RHQ C18 H181 SING N N 37 
RHQ C19 C26  SING N N 38 
RHQ C20 H201 SING N N 39 
RHQ C20 H202 SING N N 40 
RHQ C20 H203 SING N N 41 
RHQ C21 H211 SING N N 42 
RHQ C21 H212 SING N N 43 
RHQ C21 H213 SING N N 44 
RHQ C22 C23  SING N N 45 
RHQ C22 H221 SING N N 46 
RHQ C22 H222 SING N N 47 
RHQ C23 H231 SING N N 48 
RHQ C23 H232 SING N N 49 
RHQ C23 H233 SING N N 50 
RHQ N2  C24  SING N N 51 
RHQ N2  HN21 SING N N 52 
RHQ C24 C25  SING N N 53 
RHQ C24 H241 SING N N 54 
RHQ C24 H242 SING N N 55 
RHQ C25 H251 SING N N 56 
RHQ C25 H252 SING N N 57 
RHQ C25 H253 SING N N 58 
RHQ C26 O27  DOUB N N 59 
RHQ C26 O2   SING N N 60 
RHQ O2  C28  SING N N 61 
RHQ C28 C29  SING N N 62 
RHQ C28 H281 SING N N 63 
RHQ C28 H282 SING N N 64 
RHQ C29 H291 SING N N 65 
RHQ C29 H292 SING N N 66 
RHQ C29 H293 SING N N 67 
# 
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 
RHQ SMILES           ACDLabs              10.04 O=C(OCC)c4ccccc4C=1c3c(OC=2C=1C=C(\C(=[NH+]/CC)C=2)C)cc(c(c3)C)NCC                                                                                                                 
RHQ InChI            InChI                1.02b InChI=1/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1/b30-24-/fC28H31N2O3/h30H/q+1/b 
RHQ InChIKey         InChI                1.02b IWWWBRIIGAXLCJ-FWACUJKJDS                                                                                                                                                          
RHQ SMILES_CANONICAL CACTVS               3.341 CCNc1cc2OC3=CC(=[NH+]CC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C                                                                                                                         
RHQ SMILES           CACTVS               3.341 CCNc1cc2OC3=CC(=[NH+]CC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C                                                                                                                         
RHQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNc1cc2c(cc1C)C(=C3C=C(/C(=[NH+]\CC)/C=C3O2)C)c4ccccc4C(=O)OCC                                                                                                                    
RHQ SMILES           "OpenEye OEToolkits" 1.5.0 CCNc1cc2c(cc1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)c4ccccc4C(=O)OCC                                                                                                                       
# 
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 
RHQ "SYSTEMATIC NAME" ACDLabs              10.04 N-[(3Z)-9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium 
RHQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (Z)-[9-(2-ethoxycarbonylphenyl)-6-ethylamino-2,7-dimethyl-xanthen-3-ylidene]-ethyl-azanium         
# 
