data_7CP
# 
_chem_comp.id                                    7CP 
_chem_comp.name                                  "(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 Cl2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-30 
_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                        377.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7CP 
_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        3BHY 
_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 
7CP C1L  C1L  C  0 1 N N N 14.741 19.528 31.148 -2.703 -0.305 -1.402 C1L  7CP 1  
7CP C1J  C1J  C  0 1 N N N 14.207 18.200 31.670 -3.905 0.470  -1.946 C1J  7CP 2  
7CP N1W  N1W  N  0 1 N N N 13.664 18.331 33.028 -5.146 -0.122 -1.427 N1W  7CP 3  
7CP C1A  C1A  C  0 1 N N N 14.786 18.488 33.977 -5.298 -1.510 -1.882 C1A  7CP 4  
7CP C1K  C1K  C  0 1 N N N 12.682 19.428 33.150 -5.201 -0.039 0.038  C1K  7CP 5  
7CP C1M  C1M  C  0 1 N N N 13.265 20.766 32.698 -4.035 -0.827 0.639  C1M  7CP 6  
7CP C1Y  C1Y  C  0 1 N N N 13.723 20.673 31.250 -2.713 -0.241 0.131  C1Y  7CP 7  
7CP N1N  N1N  N  0 1 N N N 12.560 20.302 30.419 -2.612 1.154  0.553  N1N  7CP 8  
7CP C1O  C1O  C  0 1 N N N 12.454 20.572 29.073 -1.435 1.818  0.572  C1O  7CP 9  
7CP O1D  O1D  O  0 1 N N N 11.449 20.176 28.486 -1.389 3.022  0.740  O1D  7CP 10 
7CP C1R  C1R  C  0 1 Y N N 13.516 21.229 28.451 -0.211 1.021  0.380  C1R  7CP 11 
7CP N1X  N1X  N  0 1 Y N N 13.890 21.411 27.178 1.084  1.425  0.172  N1X  7CP 12 
7CP C1B  C1B  C  0 1 N N N 13.189 20.848 26.021 1.548  2.812  0.100  C1B  7CP 13 
7CP C1U  C1U  C  0 1 Y N N 15.022 22.113 27.109 1.868  0.313  0.046  C1U  7CP 14 
7CP C1Q  C1Q  C  0 1 Y N N 15.802 22.601 26.054 3.235  0.167  -0.186 C1Q  7CP 15 
7CP CL1F CL1F CL 0 0 N N N 15.408 22.213 24.410 4.276  1.544  -0.373 CL1F 7CP 16 
7CP C1P  C1P  C  0 1 Y N N 16.955 23.341 26.434 3.726  -1.127 -0.262 C1P  7CP 17 
7CP CL1E CL1E CL 0 0 N N N 18.151 23.991 25.368 5.421  -1.367 -0.550 CL1E 7CP 18 
7CP C1H  C1H  C  0 1 Y N N 17.255 23.619 27.754 2.906  -2.236 -0.114 C1H  7CP 19 
7CP C1I  C1I  C  0 1 Y N N 16.449 23.184 28.757 1.560  -2.125 0.116  C1I  7CP 20 
7CP C1T  C1T  C  0 1 Y N N 15.356 22.444 28.411 1.030  -0.827 0.199  C1T  7CP 21 
7CP C1S  C1S  C  0 1 Y N N 14.432 21.897 29.250 -0.261 -0.352 0.417  C1S  7CP 22 
7CP C1V  C1V  C  0 1 N N R 14.385 21.932 30.772 -1.554 -1.085 0.669  C1V  7CP 23 
7CP C1G  C1G  C  0 1 N N N 13.594 23.076 31.216 -1.727 -1.297 2.115  C1G  7CP 24 
7CP N1C  N1C  N  0 1 N N N 12.992 23.962 31.629 -1.862 -1.460 3.231  N1C  7CP 25 
7CP H1L  H1L  H  0 1 N N N 15.626 19.800 31.742 -2.764 -1.344 -1.723 H1L  7CP 26 
7CP H1LA H1LA H  0 0 N N N 14.976 19.391 30.082 -1.782 0.141  -1.779 H1LA 7CP 27 
7CP H1J  H1J  H  0 1 N N N 13.406 17.853 31.001 -3.840 1.511  -1.630 H1J  7CP 28 
7CP H1JA H1JA H  0 0 N N N 15.039 17.481 31.699 -3.907 0.419  -3.035 H1JA 7CP 29 
7CP H1A  H1A  H  0 1 N N N 15.734 18.527 33.421 -4.454 -2.103 -1.529 H1A  7CP 30 
7CP H1AA H1AA H  0 0 N N N 14.656 19.420 34.547 -6.224 -1.924 -1.484 H1AA 7CP 31 
7CP H1AB H1AB H  0 0 N N N 14.802 17.634 34.670 -5.328 -1.534 -2.972 H1AB 7CP 32 
7CP H1K  H1K  H  0 1 N N N 11.811 19.193 32.521 -5.130 1.004  0.346  H1K  7CP 33 
7CP H1KA H1KA H  0 0 N N N 12.399 19.518 34.209 -6.143 -0.459 0.390  H1KA 7CP 34 
7CP H1M  H1M  H  0 1 N N N 12.494 21.546 32.786 -4.070 -0.757 1.727  H1M  7CP 35 
7CP H1MA H1MA H  0 0 N N N 14.127 21.017 33.334 -4.109 -1.873 0.339  H1MA 7CP 36 
7CP HN1N HN1N H  0 0 N N N 11.801 19.824 30.862 -3.417 1.619  0.830  HN1N 7CP 37 
7CP H1B  H1B  H  0 1 N N N 12.127 20.707 26.268 1.826  3.156  1.096  H1B  7CP 38 
7CP H1BA H1BA H  0 0 N N N 13.278 21.536 25.168 2.414  2.872  -0.560 H1BA 7CP 39 
7CP H1BB H1BB H  0 0 N N N 13.636 19.878 25.758 0.749  3.442  -0.292 H1BB 7CP 40 
7CP H1H  H1H  H  0 1 N N N 18.141 24.189 27.991 3.344  -3.221 -0.182 H1H  7CP 41 
7CP H1I  H1I  H  0 1 N N N 16.665 23.415 29.790 0.933  -2.997 0.229  H1I  7CP 42 
7CP H1V  H1V  H  0 1 N N N 15.405 22.016 31.175 -1.534 -2.047 0.157  H1V  7CP 43 
# 
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 
7CP C1L C1J  SING N N 1  
7CP C1L C1Y  SING N N 2  
7CP C1J N1W  SING N N 3  
7CP N1W C1A  SING N N 4  
7CP N1W C1K  SING N N 5  
7CP C1K C1M  SING N N 6  
7CP C1M C1Y  SING N N 7  
7CP C1Y N1N  SING N N 8  
7CP C1Y C1V  SING N N 9  
7CP N1N C1O  SING N N 10 
7CP C1O O1D  DOUB N N 11 
7CP C1O C1R  SING N N 12 
7CP C1R N1X  SING N N 13 
7CP C1R C1S  DOUB N N 14 
7CP N1X C1B  SING N N 15 
7CP N1X C1U  SING N N 16 
7CP C1U C1Q  DOUB N N 17 
7CP C1U C1T  SING N N 18 
7CP C1Q CL1F SING N N 19 
7CP C1Q C1P  SING N N 20 
7CP C1P CL1E SING N N 21 
7CP C1P C1H  DOUB N N 22 
7CP C1H C1I  SING N N 23 
7CP C1I C1T  DOUB N N 24 
7CP C1T C1S  SING Y N 25 
7CP C1S C1V  SING Y N 26 
7CP C1V C1G  SING N N 27 
7CP C1G N1C  TRIP Y N 28 
7CP C1L H1L  SING N N 29 
7CP C1L H1LA SING N N 30 
7CP C1J H1J  SING N N 31 
7CP C1J H1JA SING Y N 32 
7CP C1A H1A  SING Y N 33 
7CP C1A H1AA SING N N 34 
7CP C1A H1AB SING Y N 35 
7CP C1K H1K  SING N N 36 
7CP C1K H1KA SING Y N 37 
7CP C1M H1M  SING Y N 38 
7CP C1M H1MA SING N N 39 
7CP N1N HN1N SING Y N 40 
7CP C1B H1B  SING N N 41 
7CP C1B H1BA SING Y N 42 
7CP C1B H1BB SING N N 43 
7CP C1H H1H  SING N N 44 
7CP C1I H1I  SING N N 45 
7CP C1V H1V  SING N N 46 
# 
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 
7CP SMILES           ACDLabs              10.04 N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3                                                                                                      
7CP InChI            InChI                1.02b InChI=1/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1/f/h22H 
7CP InChIKey         InChI                1.02b XGUIMGJMQKZRGM-DTZVMOFHDY                                                                                                                            
7CP SMILES_CANONICAL CACTVS               3.341 CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[C@H]2C#N                                                                                                  
7CP SMILES           CACTVS               3.341 CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[CH]2C#N                                                                                                   
7CP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@@H]3C#N)CCN(CC4)C                                                                                                 
7CP SMILES           "OpenEye OEToolkits" 1.5.0 Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCN(CC4)C                                                                                                      
# 
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 
7CP "SYSTEMATIC NAME" ACDLabs              10.04 "(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile" 
7CP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-spiro[2,4-dihydropyrido[5,4-b]indole-3,4'-piperidine]-4-carbonitrile"   
# 
