data_6A1
# 
_chem_comp.id                                    6A1 
_chem_comp.name                                  "hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2011-08-19 
_chem_comp.pdbx_modified_date                    2011-09-16 
_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                        357.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6A1 
_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        3TEM 
_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 
6A1 CAA CAA C 0 1 N N N -19.399 -18.281 13.024 5.488  -3.156 0.268  CAA 6A1 1  
6A1 OAP OAP O 0 1 N N N -20.609 -18.353 13.703 4.216  -2.968 -0.357 OAP 6A1 2  
6A1 CAQ CAQ C 0 1 Y N N -21.350 -17.224 13.680 3.588  -1.783 -0.134 CAQ 6A1 3  
6A1 CAK CAK C 0 1 Y N N -22.514 -17.180 14.477 2.356  -1.539 -0.710 CAK 6A1 4  
6A1 CAF CAF C 0 1 Y N N -20.929 -16.157 12.890 4.186  -0.825 0.677  CAF 6A1 5  
6A1 CAI CAI C 0 1 Y N N -21.672 -14.985 12.849 3.559  0.381  0.912  CAI 6A1 6  
6A1 CAV CAV C 0 1 Y N N -22.851 -14.945 13.639 2.323  0.646  0.338  CAV 6A1 7  
6A1 CAU CAU C 0 1 Y N N -23.269 -16.001 14.442 1.710  -0.321 -0.480 CAU 6A1 8  
6A1 CAS CAS C 0 1 Y N N -24.492 -15.930 15.273 0.397  -0.057 -1.102 CAS 6A1 9  
6A1 OAD OAD O 0 1 N N N -24.857 -16.991 16.025 -0.201 -0.985 -1.893 OAD 6A1 10 
6A1 CAW CAW C 0 1 Y N N -25.236 -14.655 15.188 -0.192 1.131  -0.862 CAW 6A1 11 
6A1 CAX CAX C 0 1 Y N N -24.742 -13.679 14.369 0.473  2.061  -0.026 CAX 6A1 12 
6A1 NAY NAY N 0 1 Y N N -23.616 -13.771 13.613 1.682  1.856  0.567  NAY 6A1 13 
6A1 CAJ CAJ C 0 1 Y N N -23.389 -12.579 12.893 1.941  2.989  1.269  CAJ 6A1 14 
6A1 NAN NAN N 0 1 Y N N -24.451 -11.690 13.231 0.941  3.838  1.126  NAN 6A1 15 
6A1 CAT CAT C 0 1 Y N N -25.295 -12.393 14.159 0.019  3.319  0.342  CAT 6A1 16 
6A1 CAH CAH C 0 1 N N N -26.504 -12.057 14.851 -1.320 3.790  -0.168 CAH 6A1 17 
6A1 CAG CAG C 0 1 N N N -26.961 -13.006 15.841 -2.182 2.555  -0.465 CAG 6A1 18 
6A1 CAR CAR C 0 1 N N S -26.481 -14.343 15.916 -1.521 1.574  -1.413 CAR 6A1 19 
6A1 NAO NAO N 0 1 N N N -27.011 -15.276 16.924 -2.388 0.403  -1.597 NAO 6A1 20 
6A1 CAL CAL C 0 1 N N N -28.284 -14.997 17.553 -2.717 -0.217 -0.307 CAL 6A1 21 
6A1 CAM CAM C 0 1 N N N -29.532 -15.489 16.843 -3.619 -1.431 -0.539 CAM 6A1 22 
6A1 NAZ NAZ N 1 1 N N N -30.353 -16.444 17.516 -3.947 -2.051 0.752  NAZ 6A1 23 
6A1 CAB CAB C 0 1 N N N -31.100 -17.162 16.493 -4.713 -3.283 0.522  CAB 6A1 24 
6A1 CAC CAC C 0 1 N N N -29.471 -17.202 18.427 -2.707 -2.372 1.470  CAC 6A1 25 
6A1 OAE OAE O 0 1 N N N -31.237 -15.841 18.263 -4.747 -1.121 1.550  OAE 6A1 26 
6A1 H1  H1  H 0 1 N N N -18.876 -19.245 13.103 5.375  -3.084 1.349  H1  6A1 27 
6A1 H2  H2  H 0 1 N N N -19.586 -18.051 11.965 5.878  -4.140 0.008  H2  6A1 28 
6A1 H3  H3  H 0 1 N N N -18.777 -17.489 13.467 6.180  -2.388 -0.078 H3  6A1 29 
6A1 H4  H4  H 0 1 N N N -22.810 -18.020 15.088 1.893  -2.288 -1.336 H4  6A1 30 
6A1 H5  H5  H 0 1 N N N -20.023 -16.242 12.308 5.147  -1.026 1.127  H5  6A1 31 
6A1 H6  H6  H 0 1 N N N -21.368 -14.143 12.245 4.030  1.120  1.544  H6  6A1 32 
6A1 H7  H7  H 0 1 N N N -25.657 -16.786 16.495 0.309  -1.800 -1.997 H7  6A1 33 
6A1 H8  H8  H 0 1 N N N -22.570 -12.379 12.218 2.828  3.165  1.861  H8  6A1 34 
6A1 H9  H9  H 0 1 N N N -26.328 -11.103 15.370 -1.806 4.404  0.590  H9  6A1 35 
6A1 H10 H10 H 0 1 N N N -27.298 -11.966 14.095 -1.183 4.370  -1.080 H10 6A1 36 
6A1 H11 H11 H 0 1 N N N -26.707 -12.554 16.811 -2.381 2.031  0.470  H11 6A1 37 
6A1 H12 H12 H 0 1 N N N -28.044 -13.098 15.672 -3.129 2.882  -0.892 H12 6A1 38 
6A1 H13 H13 H 0 1 N N N -27.204 -14.811 15.231 -1.369 2.064  -2.375 H13 6A1 39 
6A1 H14 H14 H 0 1 N N N -27.114 -16.158 16.463 -3.226 0.649  -2.104 H14 6A1 40 
6A1 H16 H16 H 0 1 N N N -28.266 -15.479 18.542 -1.799 -0.536 0.187  H16 6A1 41 
6A1 H17 H17 H 0 1 N N N -28.370 -13.903 17.632 -3.235 0.506  0.322  H17 6A1 42 
6A1 H18 H18 H 0 1 N N N -29.198 -15.962 15.907 -4.537 -1.112 -1.033 H18 6A1 43 
6A1 H19 H19 H 0 1 N N N -30.160 -14.605 16.658 -3.100 -2.154 -1.168 H19 6A1 44 
6A1 H20 H20 H 0 1 N N N -31.749 -17.911 16.970 -4.117 -3.976 -0.072 H20 6A1 45 
6A1 H21 H21 H 0 1 N N N -31.718 -16.452 15.924 -4.957 -3.743 1.480  H21 6A1 46 
6A1 H22 H22 H 0 1 N N N -30.398 -17.665 15.812 -5.633 -3.045 -0.011 H22 6A1 47 
6A1 H23 H23 H 0 1 N N N -30.063 -17.954 18.970 -2.138 -1.457 1.641  H23 6A1 48 
6A1 H24 H24 H 0 1 N N N -28.686 -17.705 17.843 -2.950 -2.832 2.428  H24 6A1 49 
6A1 H25 H25 H 0 1 N N N -29.007 -16.511 19.146 -2.111 -3.065 0.876  H25 6A1 50 
6A1 H26 H26 H 0 1 N N N -31.775 -16.489 18.703 -5.000 -1.465 2.418  H26 6A1 51 
# 
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 
6A1 CAA OAP SING N N 1  
6A1 CAQ OAP SING N N 2  
6A1 CAQ CAK SING Y N 3  
6A1 CAF CAQ DOUB Y N 4  
6A1 CAI CAF SING Y N 5  
6A1 CAI CAV DOUB Y N 6  
6A1 CAV CAU SING Y N 7  
6A1 CAU CAK DOUB Y N 8  
6A1 CAU CAS SING Y N 9  
6A1 CAS OAD SING N N 10 
6A1 CAW CAS DOUB Y N 11 
6A1 CAW CAR SING N N 12 
6A1 CAX CAW SING Y N 13 
6A1 NAY CAV SING Y N 14 
6A1 NAY CAX SING Y N 15 
6A1 CAJ NAN DOUB Y N 16 
6A1 CAJ NAY SING Y N 17 
6A1 NAN CAT SING Y N 18 
6A1 CAT CAX DOUB Y N 19 
6A1 CAT CAH SING N N 20 
6A1 CAH CAG SING N N 21 
6A1 CAG CAR SING N N 22 
6A1 CAR NAO SING N N 23 
6A1 NAO CAL SING N N 24 
6A1 CAM NAZ SING N N 25 
6A1 CAM CAL SING N N 26 
6A1 NAZ OAE SING N N 27 
6A1 NAZ CAC SING N N 28 
6A1 CAB NAZ SING N N 29 
6A1 CAA H1  SING N N 30 
6A1 CAA H2  SING N N 31 
6A1 CAA H3  SING N N 32 
6A1 CAK H4  SING N N 33 
6A1 CAF H5  SING N N 34 
6A1 CAI H6  SING N N 35 
6A1 OAD H7  SING N N 36 
6A1 CAJ H8  SING N N 37 
6A1 CAH H9  SING N N 38 
6A1 CAH H10 SING N N 39 
6A1 CAG H11 SING N N 40 
6A1 CAG H12 SING N N 41 
6A1 CAR H13 SING N N 42 
6A1 NAO H14 SING N N 43 
6A1 CAL H16 SING N N 44 
6A1 CAL H17 SING N N 45 
6A1 CAM H18 SING N N 46 
6A1 CAM H19 SING N N 47 
6A1 CAB H20 SING N N 48 
6A1 CAB H21 SING N N 49 
6A1 CAB H22 SING N N 50 
6A1 CAC H23 SING N N 51 
6A1 CAC H24 SING N N 52 
6A1 CAC H25 SING N N 53 
6A1 OAE H26 SING N N 54 
# 
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 
6A1 SMILES           ACDLabs              12.01 "n2c4c3c(c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC4"                                                                                                         
6A1 InChI            InChI                1.03  "InChI=1S/C19H24N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4,7,10-11,14,20,25H,5-6,8-9H2,1-3H3/p+1/t14-/m0/s1" 
6A1 InChIKey         InChI                1.03  VTPADFJSUDVABF-AWEZNQCLSA-O                                                                                                                                 
6A1 SMILES_CANONICAL CACTVS               3.370 "COc1ccc2n3cnc4CC[C@H](NCC[N+](C)(C)O)c(c(O)c2c1)c34"                                                                                                       
6A1 SMILES           CACTVS               3.370 "COc1ccc2n3cnc4CC[CH](NCC[N+](C)(C)O)c(c(O)c2c1)c34"                                                                                                        
6A1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O"                                                                                                             
6A1 SMILES           "OpenEye OEToolkits" 1.7.2 "C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O"                                                                                                             
# 
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 
6A1 "SYSTEMATIC NAME" ACDLabs 12.01 "hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6A1 "Create component" 2011-08-19 RCSB 
# 
