data_XXB
# 
_chem_comp.id                                    XXB 
_chem_comp.name                                  "1-butyl-1H-pyrazole-5-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-09-07 
_chem_comp.pdbx_modified_date                    2011-09-16 
_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                        168.193 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XXB 
_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        3TOD 
_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 
XXB C1  C1  C 0 1 N N N 13.736 14.765 15.529 -1.315 -1.472 -0.002 C1  XXB 1  
XXB N1  N1  N 0 1 Y N N 11.150 14.765 15.552 -0.421 0.875  0.363  N1  XXB 2  
XXB O1  O1  O 0 1 N N N 14.199 13.638 15.506 -2.258 -2.136 -0.385 O1  XXB 3  
XXB C2  C2  C 0 1 Y N N 12.361 15.341 15.771 -1.390 -0.004 -0.031 C2  XXB 4  
XXB N2  N2  N 0 1 Y N N 10.112 15.591 16.007 -0.836 2.079  0.194  N2  XXB 5  
XXB O2  O2  O 0 1 N N N 14.461 15.697 16.107 -0.203 -2.081 0.456  O2  XXB 6  
XXB C3  C3  C 0 1 Y N N 12.076 16.561 16.419 -2.457 0.765  -0.465 C3  XXB 7  
XXB C4  C4  C 0 1 Y N N 10.702 16.687 16.523 -2.048 2.091  -0.299 C4  XXB 8  
XXB C5  C5  C 0 1 N N N 10.707 13.491 14.947 0.890  0.502  0.901  C5  XXB 9  
XXB C6  C6  C 0 1 N N N 10.366 13.711 13.481 1.893  0.367  -0.246 C6  XXB 10 
XXB C7  C7  C 0 1 N N N 11.262 12.948 12.512 3.261  -0.023 0.317  C7  XXB 11 
XXB C8  C8  C 0 1 N N N 12.139 13.921 11.748 4.264  -0.159 -0.831 C8  XXB 12 
XXB HO2 HO2 H 0 1 N N N 15.270 15.316 16.428 -0.202 -3.048 0.460  HO2 XXB 13 
XXB H3  H3  H 0 1 N N N 12.805 17.275 16.773 -3.403 0.415  -0.850 H3  XXB 14 
XXB H4  H4  H 0 1 N N N 10.183 17.532 16.951 -2.630 2.969  -0.535 H4  XXB 15 
XXB H5  H5  H 0 1 N N N 11.515 12.748 15.027 1.231  1.271  1.594  H5  XXB 16 
XXB H5A H5A H 0 1 N N N 9.816  13.125 15.478 0.808  -0.450 1.427  H5A XXB 17 
XXB H6  H6  H 0 1 N N N 9.330  13.377 13.320 1.552  -0.403 -0.938 H6  XXB 18 
XXB H6A H6A H 0 1 N N N 10.471 14.785 13.266 1.974  1.318  -0.772 H6A XXB 19 
XXB H7  H7  H 0 1 N N N 11.898 12.250 13.076 3.602  0.746  1.009  H7  XXB 20 
XXB H7A H7A H 0 1 N N N 10.637 12.386 11.802 3.180  -0.975 0.842  H7A XXB 21 
XXB H8  H8  H 0 1 N N N 12.783 13.365 11.051 3.923  -0.928 -1.523 H8  XXB 22 
XXB H8A H8A H 0 1 N N N 11.505 14.620 11.183 4.345  0.793  -1.356 H8A XXB 23 
XXB H8B H8B H 0 1 N N N 12.765 14.484 12.456 5.239  -0.436 -0.430 H8B XXB 24 
# 
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 
XXB C1 O1  DOUB N N 1  
XXB C1 C2  SING N N 2  
XXB C1 O2  SING N N 3  
XXB N1 C2  SING Y N 4  
XXB N1 N2  SING Y N 5  
XXB N1 C5  SING N N 6  
XXB C2 C3  DOUB Y N 7  
XXB N2 C4  DOUB Y N 8  
XXB C3 C4  SING Y N 9  
XXB C5 C6  SING N N 10 
XXB C6 C7  SING N N 11 
XXB C7 C8  SING N N 12 
XXB O2 HO2 SING N N 13 
XXB C3 H3  SING N N 14 
XXB C4 H4  SING N N 15 
XXB C5 H5  SING N N 16 
XXB C5 H5A SING N N 17 
XXB C6 H6  SING N N 18 
XXB C6 H6A SING N N 19 
XXB C7 H7  SING N N 20 
XXB C7 H7A SING N N 21 
XXB C8 H8  SING N N 22 
XXB C8 H8A SING N N 23 
XXB C8 H8B SING N N 24 
# 
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 
XXB SMILES           ACDLabs              12.01 "O=C(O)c1ccnn1CCCC"                                                             
XXB InChI            InChI                1.03  "InChI=1S/C8H12N2O2/c1-2-3-6-10-7(8(11)12)4-5-9-10/h4-5H,2-3,6H2,1H3,(H,11,12)" 
XXB InChIKey         InChI                1.03  GPCNIDIHJOJQFF-UHFFFAOYSA-N                                                     
XXB SMILES_CANONICAL CACTVS               3.370 "CCCCn1nccc1C(O)=O"                                                             
XXB SMILES           CACTVS               3.370 "CCCCn1nccc1C(O)=O"                                                             
XXB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCn1c(ccn1)C(=O)O"                                                           
XXB SMILES           "OpenEye OEToolkits" 1.7.2 "CCCCn1c(ccn1)C(=O)O"                                                           
# 
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 
XXB "SYSTEMATIC NAME" ACDLabs              12.01 "1-butyl-1H-pyrazole-5-carboxylic acid" 
XXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-butylpyrazole-3-carboxylic acid"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XXB "Create component" 2011-09-07 PDBJ 
# 
