data_8UG
# 
_chem_comp.id                                    8UG 
_chem_comp.name                                  "ethyl (5S)-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-03 
_chem_comp.pdbx_modified_date                    2017-03-10 
_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                        194.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8UG 
_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        5POX 
_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 
8UG N1  N1  N 0 1 Y N N -9.533  9.715  3.631  -3.903 1.202  0.048  N1  8UG 1  
8UG C4  C1  C 0 1 N N S -7.573  10.753 -0.361 0.322  -0.465 -0.315 C4  8UG 2  
8UG C5  C2  C 0 1 N N N -6.475  9.975  0.369  -0.403 -1.722 0.170  C5  8UG 3  
8UG C6  C3  C 0 1 N N N -7.071  8.792  1.138  -1.810 -1.775 -0.439 C6  8UG 4  
8UG C7  C4  C 0 1 Y N N -8.128  9.363  2.013  -2.481 -0.446 -0.193 C7  8UG 5  
8UG C8  C5  C 0 1 Y N N -8.811  10.516 1.748  -1.784 0.718  0.171  C8  8UG 6  
8UG C10 C6  C 0 1 Y N N -9.670  10.717 2.766  -2.680 1.712  0.316  C10 8UG 7  
8UG C1  C7  C 0 1 N N N -3.667  12.267 -2.155 4.808  1.504  -0.363 C1  8UG 8  
8UG C2  C8  C 0 1 N N N -5.041  12.413 -2.684 4.014  0.278  0.092  C2  8UG 9  
8UG O1  O1  O 0 1 N N N -5.918  11.464 -2.008 2.621  0.437  -0.285 O1  8UG 10 
8UG C3  C9  C 0 1 N N N -6.807  11.841 -1.095 1.783  -0.559 0.043  C3  8UG 11 
8UG C9  C10 C 0 1 N N N -8.581  11.392 0.552  -0.287 0.775  0.352  C9  8UG 12 
8UG N2  N2  N 0 1 Y N N -8.580  8.873  3.180  -3.747 -0.156 -0.266 N2  8UG 13 
8UG O2  O2  O 0 1 N N N -6.995  12.996 -0.830 2.201  -1.532 0.626  O2  8UG 14 
8UG H1  H1  H 0 1 N N N -10.052 9.604  4.478  -4.742 1.690  0.072  H1  8UG 15 
8UG H2  H2  H 0 1 N N N -8.078  10.096 -1.084 0.220  -0.382 -1.397 H2  8UG 16 
8UG H3  H3  H 0 1 N N N -5.749  9.599  -0.367 0.158  -2.605 -0.136 H3  8UG 17 
8UG H4  H4  H 0 1 N N N -5.966  10.646 1.076  -0.479 -1.700 1.257  H4  8UG 18 
8UG H5  H5  H 0 1 N N N -7.506  8.062  0.439  -1.740 -1.959 -1.511 H5  8UG 19 
8UG H6  H6  H 0 1 N N N -6.296  8.301  1.745  -2.385 -2.571 0.035  H6  8UG 20 
8UG H7  H7  H 0 1 N N N -10.352 11.548 2.863  -2.461 2.732  0.596  H7  8UG 21 
8UG H8  H8  H 0 1 N N N -3.001  12.981 -2.662 4.403  2.397  0.113  H8  8UG 22 
8UG H9  H9  H 0 1 N N N -3.667  12.470 -1.074 5.854  1.385  -0.080 H9  8UG 23 
8UG H10 H10 H 0 1 N N N -3.312  11.242 -2.336 4.734  1.604  -1.446 H10 8UG 24 
8UG H11 H11 H 0 1 N N N -5.398  13.438 -2.503 4.420  -0.615 -0.385 H11 8UG 25 
8UG H12 H12 H 0 1 N N N -5.043  12.210 -3.765 4.089  0.178  1.174  H12 8UG 26 
8UG H13 H13 H 0 1 N N N -8.205  12.371 0.883  -0.045 0.777  1.415  H13 8UG 27 
8UG H14 H14 H 0 1 N N N -9.529  11.528 0.011  0.106  1.676  -0.117 H14 8UG 28 
# 
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 
8UG C2  C1  SING N N 1  
8UG C2  O1  SING N N 2  
8UG O1  C3  SING N N 3  
8UG C3  O2  DOUB N N 4  
8UG C3  C4  SING N N 5  
8UG C4  C5  SING N N 6  
8UG C4  C9  SING N N 7  
8UG C5  C6  SING N N 8  
8UG C9  C8  SING N N 9  
8UG C6  C7  SING N N 10 
8UG C8  C7  SING Y N 11 
8UG C8  C10 DOUB Y N 12 
8UG C7  N2  DOUB Y N 13 
8UG C10 N1  SING Y N 14 
8UG N2  N1  SING Y N 15 
8UG N1  H1  SING N N 16 
8UG C4  H2  SING N N 17 
8UG C5  H3  SING N N 18 
8UG C5  H4  SING N N 19 
8UG C6  H5  SING N N 20 
8UG C6  H6  SING N N 21 
8UG C10 H7  SING N N 22 
8UG C1  H8  SING N N 23 
8UG C1  H9  SING N N 24 
8UG C1  H10 SING N N 25 
8UG C2  H11 SING N N 26 
8UG C2  H12 SING N N 27 
8UG C9  H13 SING N N 28 
8UG C9  H14 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 
8UG SMILES           ACDLabs              12.01 "n2cc1c(CCC(C1)C(OCC)=O)n2"                                                                     
8UG InChI            InChI                1.03  "InChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h6-7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1" 
8UG InChIKey         InChI                1.03  OYSSLPZFSXHQEY-ZETCQYMHSA-N                                                                     
8UG SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)[C@H]1CCc2n[nH]cc2C1"                                                                  
8UG SMILES           CACTVS               3.385 "CCOC(=O)[CH]1CCc2n[nH]cc2C1"                                                                   
8UG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)[C@H]1CCc2c(c[nH]n2)C1"                                                                
8UG SMILES           "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C1CCc2c(c[nH]n2)C1"                                                                    
# 
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 
8UG "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (5S)-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate"       
8UG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl (5~{S})-4,5,6,7-tetrahydro-2~{H}-indazole-5-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8UG "Create component" 2017-03-03 RCSB 
8UG "Initial release"  2017-03-15 RCSB 
# 
