data_YE7
# 
_chem_comp.id                                    YE7 
_chem_comp.name                                  "IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-29 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        226.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YE7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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                  PDBJ 
# 
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 
YE7 CAK  CAK  C 0 1 N N N -1.435 0.762  10.375 0.971  0.128  7.327  CAK  YE7 1  
YE7 NAM  NAM  N 0 1 N N N -2.744 0.573  10.231 0.392  0.001  6.091  NAM  YE7 2  
YE7 CAH  CAH  C 0 1 N N N -3.849 0.939  11.009 -0.914 -0.327 5.744  CAH  YE7 3  
YE7 CAI  CAI  C 0 1 N N N -5.130 0.601  10.588 -1.286 -0.401 4.454  CAI  YE7 4  
YE7 CAE  CAE  C 0 1 Y N N -5.315 -0.098 9.399  -0.296 -0.131 3.387  CAE  YE7 5  
YE7 CAF  CAF  C 0 1 Y N N -6.599 -0.428 8.982  -0.661 -0.202 2.040  CAF  YE7 6  
YE7 CAA  CAA  C 0 1 Y N N -6.792 -1.124 7.794  0.286  0.055  1.047  CAA  YE7 7  
YE7 CAB  CAB  C 0 1 Y N N -5.696 -1.491 7.019  1.598  0.384  1.391  CAB  YE7 8  
YE7 CAC  CAC  C 0 1 Y N N -4.411 -1.162 7.434  1.978  0.458  2.732  CAC  YE7 9  
YE7 CAD  CAD  C 0 1 Y N N -4.219 -0.465 8.623  1.038  0.203  3.732  CAD  YE7 10 
YE7 CAG  CAG  C 0 1 N N N -2.935 -0.131 9.036  1.379  0.267  5.154  CAG  YE7 11 
YE7 NAN  NAN  N 0 1 N N N -1.734 -0.340 8.505  2.528  0.551  5.732  NAN  YE7 12 
YE7 CAJ  CAJ  C 0 1 N N N -0.839 0.208  9.324  2.281  0.466  7.079  CAJ  YE7 13 
YE7 CAL  CAL  C 0 1 N N N 0.668  0.197  9.070  3.292  0.707  8.062  CAL  YE7 14 
YE7 OAQ  OAQ  O 0 1 N N N 1.099  0.033  7.931  3.096  0.613  9.298  OAQ  YE7 15 
YE7 NAO  NAO  N 0 1 N N N 1.440  0.333  10.145 4.575  1.042  7.589  NAO  YE7 16 
YE7 NAP  NAP  N 0 1 N N N 2.274  1.396  10.310 5.612  1.265  8.476  NAP  YE7 17 
YE7 HAK  HAK  H 0 1 N N N -0.947 1.271  11.193 0.416  -0.028 8.243  HAK  YE7 18 
YE7 HAH  HAH  H 0 1 N N N -3.707 1.481  11.932 -1.610 -0.517 6.553  HAH  YE7 19 
YE7 HAI  HAI  H 0 1 N N N -5.985 0.882  11.186 -2.302 -0.655 4.177  HAI  YE7 20 
YE7 HAF  HAF  H 0 1 N N N -7.450 -0.143 9.583  -1.678 -0.456 1.749  HAF  YE7 21 
YE7 HAA  HAA  H 0 1 N N N -7.791 -1.379 7.473  -0.000 -0.000 -0.000 HAA  YE7 22 
YE7 HAB  HAB  H 0 1 N N N -5.844 -2.031 6.096  2.328  0.582  0.611  HAB  YE7 23 
YE7 HAC  HAC  H 0 1 N N N -3.560 -1.448 6.833  3.005  0.715  2.979  HAC  YE7 24 
YE7 HNAO HNAO H 0 0 N N N 1.406  -0.370 10.856 4.791  1.093  6.599  HNAO YE7 25 
YE7 HAP1 1HAP H 0 0 N N N 2.479  1.512  11.282 6.340  0.587  8.255  HAP1 YE7 26 
YE7 HAP2 2HAP H 0 0 N N N 3.123  1.234  9.808  6.001  2.180  8.250  HAP2 YE7 27 
# 
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 
YE7 CAK CAJ  DOUB N N 1  
YE7 CAK NAM  SING N N 2  
YE7 CAK HAK  SING N N 3  
YE7 NAM CAG  SING N N 4  
YE7 NAM CAH  SING N N 5  
YE7 CAH CAI  DOUB N N 6  
YE7 CAH HAH  SING N N 7  
YE7 CAI CAE  SING N N 8  
YE7 CAI HAI  SING N N 9  
YE7 CAE CAD  DOUB Y N 10 
YE7 CAE CAF  SING Y N 11 
YE7 CAF CAA  DOUB Y N 12 
YE7 CAF HAF  SING N N 13 
YE7 CAA CAB  SING Y N 14 
YE7 CAA HAA  SING N N 15 
YE7 CAB CAC  DOUB Y N 16 
YE7 CAB HAB  SING N N 17 
YE7 CAC CAD  SING Y N 18 
YE7 CAC HAC  SING N N 19 
YE7 CAD CAG  SING N N 20 
YE7 CAG NAN  DOUB N N 21 
YE7 NAN CAJ  SING N N 22 
YE7 CAJ CAL  SING N N 23 
YE7 CAL OAQ  DOUB N N 24 
YE7 CAL NAO  SING N N 25 
YE7 NAO NAP  SING N N 26 
YE7 NAO HNAO SING N N 27 
YE7 NAP HAP1 SING N N 28 
YE7 NAP HAP2 SING N N 29 
# 
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 
YE7 SMILES           ACDLabs              10.04 "O=C(c1nc2c3c(ccn2c1)cccc3)NN"                                                               
YE7 SMILES_CANONICAL CACTVS               3.341 "NNC(=O)c1cn2ccc3ccccc3c2n1"                                                                 
YE7 SMILES           CACTVS               3.341 "NNC(=O)c1cn2ccc3ccccc3c2n1"                                                                 
YE7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccn3c2nc(c3)C(=O)NN"                                                             
YE7 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccn3c2nc(c3)C(=O)NN"                                                             
YE7 InChI            InChI                1.03  "InChI=1S/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)" 
YE7 InChIKey         InChI                1.03  WSNWYZBDIKCPIG-UHFFFAOYSA-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 
YE7 "SYSTEMATIC NAME" ACDLabs              10.04 "imidazo[2,1-a]isoquinoline-2-carbohydrazide" 
YE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "imidazo[2,1-a]isoquinoline-2-carbohydrazide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YE7 "Create component"  2007-03-29 PDBJ 
YE7 "Modify descriptor" 2011-06-04 RCSB 
# 
