data_X1N
# 
_chem_comp.id                                    X1N 
_chem_comp.name                                  "2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-31 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        339.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X1N 
_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        2X1N 
_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 
X1N O9B  O9B  O -1 1 N N N 48.537 48.260 27.338 2.679  1.561  2.207  O9B  X1N 1  
X1N N7B  N7B  N 1  1 N N N 49.204 46.976 27.216 3.684  1.595  1.519  N7B  X1N 2  
X1N O8B  O8B  O 0  1 N N N 50.285 46.619 28.135 4.628  2.286  1.855  O8B  X1N 3  
X1N C3B  C3B  C 0  1 N N N 48.866 46.113 26.251 3.759  0.791  0.278  C3B  X1N 4  
X1N C2B  C2B  C 0  1 N N N 48.383 46.588 25.031 2.697  0.030  -0.065 C2B  X1N 5  
X1N C4B  C4B  C 0  1 N N N 49.047 44.749 26.472 4.971  0.859  -0.524 C4B  X1N 6  
X1N C5B  C5B  C 0  1 N N N 48.726 43.843 25.473 5.102  0.160  -1.654 C5B  X1N 7  
X1N C6B  C6B  C 0  1 N N N 48.234 44.335 24.266 3.958  -0.722 -2.103 C6B  X1N 8  
X1N C1B  C1B  C 0  1 N N N 48.025 45.694 24.046 2.716  -0.755 -1.238 C1B  X1N 9  
X1N N7   N7   N 0  1 N N N 47.612 46.101 22.856 1.684  -1.494 -1.569 N7   X1N 10 
X1N C2   C2   C 0  1 Y N N 46.648 46.965 22.544 0.621  -1.596 -0.725 C2   X1N 11 
X1N N3   N3   N 0  1 Y N N 46.193 47.888 23.381 -0.425 -0.789 -0.895 N3   X1N 12 
X1N C4   C4   C 0  1 Y N N 45.236 48.733 22.980 -1.467 -0.876 -0.083 C4   X1N 13 
X1N C5A  C5A  C 0  1 Y N N 44.750 49.705 23.830 -2.645 -0.001 -0.194 C5A  X1N 14 
X1N S4A  S4A  S 0  1 Y N N 44.944 49.965 25.476 -3.119 1.075  -1.490 S4A  X1N 15 
X1N C3A  C3A  C 0  1 Y N N 44.016 51.381 25.593 -4.525 1.514  -0.621 C3A  X1N 16 
X1N C20  C20  C 0  1 N N N 43.877 51.982 26.838 -5.573 2.480  -1.111 C20  X1N 17 
X1N N2A  N2A  N 0  1 Y N N 43.588 51.660 24.355 -4.561 0.901  0.516  N2A  X1N 18 
X1N C1A  C1A  C 0  1 Y N N 43.965 50.771 23.398 -3.569 0.093  0.812  C1A  X1N 19 
X1N C6A  C6A  C 0  1 N N N 43.569 50.920 21.932 -3.373 -0.671 2.110  C6A  X1N 20 
X1N C60  C60  C 0  1 N N N 43.640 49.602 21.184 -2.676 -1.999 1.830  C60  X1N 21 
X1N C5   C5   C 0  1 Y N N 44.733 48.680 21.702 -1.479 -1.840 0.938  C5   X1N 22 
X1N C6   C6   C 0  1 Y N N 45.235 47.725 20.831 -0.367 -2.647 1.085  C6   X1N 23 
X1N N1   N1   N 0  1 Y N N 46.168 46.920 21.289 0.648  -2.504 0.247  N1   X1N 24 
X1N H2B  H2B  H 0  1 N N N 48.290 47.650 24.860 1.822  0.022  0.567  H2B  X1N 25 
X1N H4B  H4B  H 0  1 N N N 49.436 44.399 27.417 5.784  1.491  -0.198 H4B  X1N 26 
X1N H5B  H5B  H 0  1 N N N 48.854 42.782 25.627 6.009  0.222  -2.237 H5B  X1N 27 
X1N H6B1 H6B1 H 0  0 N N N 48.965 44.025 23.505 3.658  -0.397 -3.099 H6B1 X1N 28 
X1N H6B2 H6B2 H 0  0 N N N 47.210 43.933 24.247 4.335  -1.741 -2.189 H6B2 X1N 29 
X1N H201 H201 H 0  0 N N N 43.840 51.207 27.618 -5.294 2.849  -2.098 H201 X1N 30 
X1N H202 H202 H 0  0 N N N 44.734 52.647 27.022 -6.535 1.971  -1.172 H202 X1N 31 
X1N H203 H203 H 0  0 N N N 42.947 52.568 26.860 -5.648 3.318  -0.417 H203 X1N 32 
X1N H6A1 H6A1 H 0  0 N N N 42.536 51.295 21.884 -2.763 -0.078 2.791  H6A1 X1N 33 
X1N H6A2 H6A2 H 0  0 N N N 44.275 51.618 21.458 -4.344 -0.862 2.568  H6A2 X1N 34 
X1N H601 H601 H 0  0 N N N 42.674 49.089 21.297 -2.355 -2.435 2.776  H601 X1N 35 
X1N H602 H602 H 0  0 N N N 43.872 49.831 20.133 -3.384 -2.676 1.352  H602 X1N 36 
X1N H6   H6   H 0  1 N N N 44.874 47.646 19.816 -0.328 -3.387 1.871  H6   X1N 37 
# 
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 
X1N O9B N7B  SING N N 1  
X1N N7B O8B  DOUB N N 2  
X1N N7B C3B  SING N N 3  
X1N C3B C2B  DOUB N N 4  
X1N C3B C4B  SING N N 5  
X1N C2B C1B  SING N N 6  
X1N C4B C5B  DOUB N N 7  
X1N C5B C6B  SING N N 8  
X1N C6B C1B  SING N N 9  
X1N C1B N7   DOUB N N 10 
X1N N7  C2   SING N N 11 
X1N C2  N3   SING Y N 12 
X1N C2  N1   DOUB Y N 13 
X1N N3  C4   DOUB Y N 14 
X1N C4  C5A  SING Y N 15 
X1N C4  C5   SING Y N 16 
X1N C5A S4A  SING Y N 17 
X1N C5A C1A  DOUB Y N 18 
X1N S4A C3A  SING Y N 19 
X1N C3A C20  SING N N 20 
X1N C3A N2A  DOUB Y N 21 
X1N N2A C1A  SING Y N 22 
X1N C1A C6A  SING N N 23 
X1N C6A C60  SING N N 24 
X1N C60 C5   SING N N 25 
X1N C5  C6   DOUB Y N 26 
X1N C6  N1   SING Y N 27 
X1N C2B H2B  SING N N 28 
X1N C4B H4B  SING N N 29 
X1N C5B H5B  SING N N 30 
X1N C6B H6B1 SING N N 31 
X1N C6B H6B2 SING N N 32 
X1N C20 H201 SING N N 33 
X1N C20 H202 SING N N 34 
X1N C20 H203 SING N N 35 
X1N C6A H6A1 SING N N 36 
X1N C6A H6A2 SING N N 37 
X1N C60 H601 SING N N 38 
X1N C60 H602 SING N N 39 
X1N C6  H6   SING N N 40 
# 
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 
X1N SMILES           ACDLabs              10.04 "[O-][N+](=O)C=4C=CCC(=N\c1ncc3c(n1)c2sc(nc2CC3)C)\C=4"                                                                         
X1N SMILES_CANONICAL CACTVS               3.352 "Cc1sc2c(CCc3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1"                                                                            
X1N SMILES           CACTVS               3.352 "Cc1sc2c(CCc3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1"                                                                            
X1N SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1nc2c(s1)-c3c(cnc(n3)N=C4CC=CC(=C4)[N+](=O)[O-])CC2"                                                                         
X1N SMILES           "OpenEye OEToolkits" 1.6.1 "Cc1nc2c(s1)-c3c(cnc(n3)N=C4CC=CC(=C4)[N+](=O)[O-])CC2"                                                                         
X1N InChI            InChI                1.03  "InChI=1S/C16H13N5O2S/c1-9-18-13-6-5-10-8-17-16(20-14(10)15(13)24-9)19-11-3-2-4-12(7-11)21(22)23/h2,4,7-8H,3,5-6H2,1H3/b19-11-" 
X1N InChIKey         InChI                1.03  CMWWYSDXIZEJPA-ODLFYWEKSA-N                                                                                                     
# 
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 
X1N "SYSTEMATIC NAME" ACDLabs              10.04 "2-methyl-N-[(1Z)-3-nitrocyclohexa-2,4-dien-1-ylidene]-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-8-amine" 
X1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(2-methyl-4,5-dihydropyrimido[5,4-g][1,3]benzothiazol-8-yl)-3-nitro-cyclohexa-2,4-dien-1-imine"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X1N "Create component"     2009-12-31 EBI  
X1N "Modify aromatic_flag" 2011-06-04 RCSB 
X1N "Modify descriptor"    2011-06-04 RCSB 
# 
