data_P34
# 
_chem_comp.id                                    P34 
_chem_comp.name                                  N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-30 
_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                        295.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P34 
_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        1XK9 
_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 
P34 CAA  CAA  C 0 1 N N N 31.888 7.603  18.138 6.369  -1.231 -0.436 CAA  P34 1  
P34 N    N    N 0 1 N N N 32.851 8.717  18.068 5.025  -1.024 0.121  N    P34 2  
P34 CAB  CAB  C 0 1 N N N 32.886 9.462  19.336 5.199  -0.757 1.555  CAB  P34 3  
P34 CA   CA   C 0 1 N N N 32.525 9.649  16.908 4.506  0.213  -0.479 CA   P34 4  
P34 C    C    C 0 1 N N N 31.022 10.021 16.615 3.044  0.358  -0.145 C    P34 5  
P34 O    O    O 0 1 N N N 30.809 10.781 15.649 2.489  -0.486 0.527  O    P34 6  
P34 NAM  NAM  N 0 1 N N N 29.871 9.562  17.327 2.353  1.425  -0.592 NAM  P34 7  
P34 CAP  CAP  C 0 1 Y N N 29.351 9.377  18.613 0.971  1.504  -0.380 CAP  P34 8  
P34 CAK  CAK  C 0 1 Y N N 28.142 8.517  18.614 0.204  0.351  -0.382 CAK  P34 9  
P34 CAU  CAU  C 0 1 Y N N 27.400 8.156  19.849 -1.169 0.433  -0.165 CAU  P34 10 
P34 CAT  CAT  C 0 1 Y N N 26.168 7.312  19.900 -2.004 -0.783 -0.156 CAT  P34 11 
P34 CAI  CAI  C 0 1 Y N N 25.570 6.707  18.721 -1.458 -2.046 -0.355 CAI  P34 12 
P34 CAF  CAF  C 0 1 Y N N 24.369 5.876  18.809 -2.279 -3.155 -0.338 CAF  P34 13 
P34 CAE  CAE  C 0 1 Y N N 23.770 5.612  20.060 -3.642 -3.021 -0.124 CAE  P34 14 
P34 CAH  CAH  C 0 1 Y N N 24.327 6.179  21.249 -4.203 -1.777 0.076  CAH  P34 15 
P34 CAS  CAS  C 0 1 Y N N 25.533 7.005  21.197 -3.391 -0.644 0.062  CAS  P34 16 
P34 CAQ  CAQ  C 0 1 Y N N 26.074 7.570  22.384 -3.946 0.701  0.272  CAQ  P34 17 
P34 OAD  OAD  O 0 1 N N N 25.596 7.370  23.506 -5.140 0.840  0.461  OAD  P34 18 
P34 NAN  NAN  N 0 1 Y N N 27.265 8.389  22.310 -3.142 1.780  0.254  NAN  P34 19 
P34 CAR  CAR  C 0 1 Y N N 27.922 8.693  21.077 -1.776 1.681  0.043  CAR  P34 20 
P34 CAJ  CAJ  C 0 1 Y N N 29.112 9.536  21.115 -0.991 2.831  0.036  CAJ  P34 21 
P34 CAG  CAG  C 0 1 Y N N 29.816 9.862  19.881 0.368  2.741  -0.174 CAG  P34 22 
P34 HAA1 1HAA H 0 0 N N N 31.861 7.038  17.176 6.798  -2.142 -0.019 HAA1 P34 23 
P34 HAA2 2HAA H 0 0 N N N 32.096 6.932  19.003 6.303  -1.324 -1.520 HAA2 P34 24 
P34 HAA3 3HAA H 0 0 N N N 30.873 7.954  18.437 7.003  -0.381 -0.182 HAA3 P34 25 
P34 HAB1 1HAB H 0 0 N N N 33.614 10.304 19.283 4.224  -0.596 2.015  HAB1 P34 26 
P34 HAB2 2HAB H 0 0 N N N 31.871 9.813  19.635 5.687  -1.610 2.027  HAB2 P34 27 
P34 HAB3 3HAB H 0 0 N N N 33.094 8.791  20.201 5.815  0.133  1.687  HAB3 P34 28 
P34 HA1  1HA  H 0 1 N N N 33.107 10.591 17.032 5.056  1.067  -0.083 HA1  P34 29 
P34 HA2  2HA  H 0 1 N N N 32.977 9.232  15.977 4.629  0.171  -1.561 HA2  P34 30 
P34 HAM  HAM  H 0 1 N N N 29.152 9.250  16.673 2.813  2.139  -1.061 HAM  P34 31 
P34 HAK  HAK  H 0 1 N N N 27.776 8.126  17.649 0.670  -0.610 -0.546 HAK  P34 32 
P34 HAI  HAI  H 0 1 N N N 26.038 6.882  17.737 -0.397 -2.158 -0.522 HAI  P34 33 
P34 HAF  HAF  H 0 1 N N N 23.903 5.437  17.910 -1.855 -4.137 -0.493 HAF  P34 34 
P34 HAE  HAE  H 0 1 N N N 22.875 4.968  20.108 -4.271 -3.899 -0.113 HAE  P34 35 
P34 HAH  HAH  H 0 1 N N N 23.824 5.978  22.210 -5.265 -1.681 0.243  HAH  P34 36 
P34 HAN  HAN  H 0 1 N N N 27.660 8.770  23.169 -3.532 2.657  0.395  HAN  P34 37 
P34 HAJ  HAJ  H 0 1 N N N 29.480 9.927  22.078 -1.448 3.796  0.196  HAJ  P34 38 
P34 HAG  HAG  H 0 1 N N N 30.722 10.490 19.907 0.970  3.638  -0.177 HAG  P34 39 
# 
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 
P34 CAA N    SING N N 1  
P34 CAA HAA1 SING N N 2  
P34 CAA HAA2 SING N N 3  
P34 CAA HAA3 SING N N 4  
P34 N   CAB  SING N N 5  
P34 N   CA   SING N N 6  
P34 CAB HAB1 SING N N 7  
P34 CAB HAB2 SING N N 8  
P34 CAB HAB3 SING N N 9  
P34 CA  C    SING N N 10 
P34 CA  HA1  SING N N 11 
P34 CA  HA2  SING N N 12 
P34 C   O    DOUB N N 13 
P34 C   NAM  SING N N 14 
P34 NAM CAP  SING N N 15 
P34 NAM HAM  SING N N 16 
P34 CAP CAK  SING Y N 17 
P34 CAP CAG  DOUB Y N 18 
P34 CAK CAU  DOUB Y N 19 
P34 CAK HAK  SING N N 20 
P34 CAU CAT  SING Y N 21 
P34 CAU CAR  SING Y N 22 
P34 CAT CAI  SING Y N 23 
P34 CAT CAS  DOUB Y N 24 
P34 CAI CAF  DOUB Y N 25 
P34 CAI HAI  SING N N 26 
P34 CAF CAE  SING Y N 27 
P34 CAF HAF  SING N N 28 
P34 CAE CAH  DOUB Y N 29 
P34 CAE HAE  SING N N 30 
P34 CAH CAS  SING Y N 31 
P34 CAH HAH  SING N N 32 
P34 CAS CAQ  SING Y N 33 
P34 CAQ OAD  DOUB N N 34 
P34 CAQ NAN  SING Y N 35 
P34 NAN CAR  SING Y N 36 
P34 NAN HAN  SING N N 37 
P34 CAR CAJ  DOUB Y N 38 
P34 CAJ CAG  SING Y N 39 
P34 CAJ HAJ  SING N N 40 
P34 CAG HAG  SING N N 41 
# 
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 
P34 SMILES           ACDLabs              10.04 O=C(Nc3ccc1c(c2c(C(=O)N1)cccc2)c3)CN(C)C                                                                                            
P34 InChI            InChI                1.02b InChI=1/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)/f/h18-19H 
P34 InChIKey         InChI                1.02b UYJZZVDLGDDTCL-VEWCPZSHCF                                                                                                           
P34 SMILES_CANONICAL CACTVS               3.341 CN(C)CC(=O)Nc1ccc2NC(=O)c3ccccc3c2c1                                                                                                
P34 SMILES           CACTVS               3.341 CN(C)CC(=O)Nc1ccc2NC(=O)c3ccccc3c2c1                                                                                                
P34 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=O)N2                                                                                             
P34 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=O)N2                                                                                             
# 
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 
P34 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~,N~2~-dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide 
P34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-dimethylamino-N-(6-oxo-5H-phenanthridin-2-yl)ethanamide             
# 
