data_770
# 
_chem_comp.id                                    770 
_chem_comp.name                                  N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H12 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-31 
_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                        389.791 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     770 
_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 
770 CL1 CL1 CL 0 0 N N N 2.080  56.218 29.667 -3.251 -0.792 1.987  CL1 770 1  
770 C8  C8  C  0 1 Y N N 1.412  54.614 29.707 -4.045 0.090  0.720  C8  770 2  
770 C9  C9  C  0 1 Y N N 0.482  54.311 30.740 -5.423 0.169  0.690  C9  770 3  
770 C10 C10 C  0 1 Y N N -0.047 53.090 30.809 -6.057 0.872  -0.319 C10 770 4  
770 C11 C11 C  0 1 Y N N 0.302  52.115 29.853 -5.315 1.500  -1.304 C11 770 5  
770 C12 C12 C  0 1 Y N N 1.227  52.383 28.848 -3.937 1.428  -1.286 C12 770 6  
770 C7  C7  C  0 1 Y N N 1.805  53.598 28.774 -3.291 0.726  -0.268 C7  770 7  
770 C2  C2  C  0 1 Y N N 2.730  53.824 27.652 -1.812 0.651  -0.239 C2  770 8  
770 C3  C3  C  0 1 Y N N 4.099  54.283 27.969 -1.171 -0.581 -0.419 C3  770 9  
770 C6  C6  C  0 1 N N N 4.946  54.405 29.216 -1.640 -1.958 -0.654 C6  770 10 
770 O2  O2  O  0 1 N N N 4.485  54.227 30.403 -2.801 -2.306 -0.742 O2  770 11 
770 N1  N1  N  0 1 N N N 6.163  54.873 28.981 -0.568 -2.765 -0.754 N1  770 12 
770 C4  C4  C  0 1 Y N N 4.971  54.579 26.904 0.235  -0.650 -0.392 C4  770 13 
770 C5  C5  C  0 1 N N N 6.219  54.911 27.596 0.574  -2.070 -0.611 C5  770 14 
770 O1  O1  O  0 1 N N N 7.225  55.326 26.976 1.696  -2.532 -0.654 O1  770 15 
770 C13 C13 C  0 1 Y N N 4.525  54.444 25.482 0.981  0.511  -0.184 C13 770 16 
770 C14 C14 C  0 1 Y N N 3.132  54.020 25.211 0.327  1.747  -0.004 C14 770 17 
770 C1  C1  C  0 1 Y N N 2.294  53.691 26.312 -1.060 1.806  -0.039 C1  770 18 
770 C15 C15 C  0 1 Y N N 5.191  54.688 24.225 2.425  0.788  -0.100 C15 770 19 
770 C16 C16 C  0 1 Y N N 4.133  54.404 23.197 2.554  2.168  0.125  C16 770 20 
770 N2  N2  N  0 1 Y N N 2.968  54.009 23.849 1.286  2.723  0.179  N2  770 21 
770 C18 C18 C  0 1 Y N N 4.529  54.561 21.850 3.824  2.724  0.250  C18 770 22 
770 C20 C20 C  0 1 Y N N 5.877  54.985 21.565 4.942  1.925  0.153  C20 770 23 
770 C17 C17 C  0 1 Y N N 6.507  55.139 23.969 3.561  -0.014 -0.197 C17 770 24 
770 C19 C19 C  0 1 Y N N 6.837  55.248 22.582 4.816  0.556  -0.071 C19 770 25 
770 N3  N3  N  0 1 N N N 8.120  55.687 22.259 5.961  -0.245 -0.168 N3  770 26 
770 C21 C21 C  0 1 N N N 8.536  55.991 21.007 5.944  -1.506 0.309  C21 770 27 
770 O3  O3  O  0 1 N N N 7.834  55.857 20.016 4.915  -1.975 0.746  O3  770 28 
770 H9  H9  H  0 1 N N N 0.207  55.065 31.463 -6.008 -0.320 1.455  H9  770 29 
770 H10 H10 H  0 1 N N N -0.744 52.847 31.598 -7.135 0.930  -0.339 H10 770 30 
770 H11 H11 H  0 1 N N N -0.158 51.139 29.901 -5.815 2.047  -2.089 H11 770 31 
770 H12 H12 H  0 1 N N N 1.481  51.618 28.129 -3.359 1.918  -2.055 H12 770 32 
770 HN1 HN1 H  0 1 N N N 6.868  55.135 29.640 -0.614 -3.722 -0.909 HN1 770 33 
770 H1  H1  H  0 1 N N N 1.295  53.329 26.120 -1.560 2.754  0.095  H1  770 34 
770 HN2 HN2 H  0 1 N N N 2.121  53.751 23.384 1.100  3.664  0.325  HN2 770 35 
770 H18 H18 H  0 1 N N N 3.833  54.367 21.047 3.933  3.784  0.423  H18 770 36 
770 H20 H20 H  0 1 N N N 6.172  55.109 20.533 5.924  2.363  0.251  H20 770 37 
770 H17 H17 H  0 1 N N N 7.205  55.381 24.757 3.463  -1.075 -0.370 H17 770 38 
770 HN3 HN3 H  0 1 N N N 8.779  55.784 23.004 6.766  0.107  -0.578 HN3 770 39 
770 H21 H21 H  0 1 N N N 9.539  56.371 20.878 6.847  -2.098 0.302  H21 770 40 
# 
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 
770 CL1 C8  SING N N 1  
770 C8  C7  SING Y N 2  
770 C8  C9  DOUB Y N 3  
770 C9  C10 SING Y N 4  
770 C9  H9  SING N N 5  
770 C10 C11 DOUB Y N 6  
770 C10 H10 SING N N 7  
770 C11 C12 SING Y N 8  
770 C11 H11 SING N N 9  
770 C12 C7  DOUB Y N 10 
770 C12 H12 SING N N 11 
770 C7  C2  SING N N 12 
770 C2  C1  DOUB Y N 13 
770 C2  C3  SING Y N 14 
770 C3  C4  DOUB Y N 15 
770 C3  C6  SING N N 16 
770 C6  N1  SING N N 17 
770 C6  O2  DOUB N N 18 
770 N1  C5  SING N N 19 
770 N1  HN1 SING N N 20 
770 C4  C13 SING Y N 21 
770 C4  C5  SING N N 22 
770 C5  O1  DOUB N N 23 
770 C13 C15 SING Y N 24 
770 C13 C14 DOUB Y N 25 
770 C14 N2  SING Y N 26 
770 C14 C1  SING Y N 27 
770 C1  H1  SING N N 28 
770 C15 C16 DOUB Y N 29 
770 C15 C17 SING Y N 30 
770 C16 C18 SING Y N 31 
770 C16 N2  SING Y N 32 
770 N2  HN2 SING N N 33 
770 C18 C20 DOUB Y N 34 
770 C18 H18 SING N N 35 
770 C20 C19 SING Y N 36 
770 C20 H20 SING N N 37 
770 C17 C19 DOUB Y N 38 
770 C17 H17 SING N N 39 
770 C19 N3  SING N N 40 
770 N3  C21 SING N N 41 
770 N3  HN3 SING N N 42 
770 C21 O3  DOUB N N 43 
770 C21 H21 SING N N 44 
# 
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 
770 SMILES           ACDLabs              10.04 Clc1ccccc1c4c5c(c3c2cc(ccc2nc3c4)NC=O)C(=O)NC5=O                                                                                                         
770 InChI            InChI                1.02b InChI=1/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)/f/h23,25H 
770 InChIKey         InChI                1.02b JWZVNUNTFNELHL-HPRFPMAVCE                                                                                                                                
770 SMILES_CANONICAL CACTVS               3.341 Clc1ccccc1c2cc3[nH]c4ccc(NC=O)cc4c3c5C(=O)NC(=O)c25                                                                                                      
770 SMILES           CACTVS               3.341 Clc1ccccc1c2cc3[nH]c4ccc(NC=O)cc4c3c5C(=O)NC(=O)c25                                                                                                      
770 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc3c(c4cc(ccc4[nH]3)NC=O)c5c2C(=O)NC5=O)Cl                                                                                                  
770 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc3c(c4cc(ccc4[nH]3)NC=O)c5c2C(=O)NC5=O)Cl                                                                                                  
# 
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 
770 "SYSTEMATIC NAME" ACDLabs              10.04 N-[4-(2-chlorophenyl)-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazol-9-yl]formamide 
770 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-(2-chlorophenyl)-1,3-dioxo-6H-pyrrolo[3,4-g]carbazol-9-yl]methanamide              
# 
