data_2OX
# 
_chem_comp.id                                    2OX 
_chem_comp.name                                  "(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-04-24 
_chem_comp.pdbx_modified_date                    2014-07-10 
_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                        260.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2OX 
_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        4PEE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
2OX CAO C1  C 0 1 Y N N 34.463 9.454  58.968 -4.040 -0.793 0.758  CAO 2OX 1  
2OX CAP C2  C 0 1 Y N N 35.000 10.562 59.623 -5.396 -0.610 0.569  CAP 2OX 2  
2OX CAQ C3  C 0 1 Y N N 34.153 11.597 60.042 -5.848 0.290  -0.378 CAQ 2OX 3  
2OX CAR C4  C 0 1 Y N N 32.774 11.524 59.806 -4.945 1.009  -1.139 CAR 2OX 4  
2OX CAS C5  C 0 1 Y N N 32.239 10.406 59.145 -3.588 0.830  -0.956 CAS 2OX 5  
2OX CAN C6  C 0 1 Y N N 33.073 9.349  58.720 -3.131 -0.068 -0.001 CAN 2OX 6  
2OX NAK N1  N 0 1 Y N N 32.603 8.264  58.043 -1.754 -0.252 0.188  NAK 2OX 7  
2OX CAJ C7  C 0 1 Y N N 31.508 8.119  57.281 -0.762 0.391  -0.486 CAJ 2OX 8  
2OX NAL N2  N 0 1 Y N N 33.231 7.148  57.972 -1.208 -1.055 1.033  NAL 2OX 9  
2OX NAM N3  N 0 1 Y N N 32.647 6.301  57.269 0.074  -0.983 0.952  NAM 2OX 10 
2OX CAF C8  C 0 1 Y N N 31.561 6.876  56.803 0.402  -0.089 0.012  CAF 2OX 11 
2OX CAD C9  C 0 1 N N S 30.501 6.160  55.877 1.794  0.306  -0.409 CAD 2OX 12 
2OX NAE N4  N 0 1 N N N 29.023 6.316  55.935 2.490  -0.855 -0.992 NAE 2OX 13 
2OX CAA C10 C 0 1 N N S 28.484 4.938  56.013 3.678  -1.156 -0.165 CAA 2OX 14 
2OX CAG C11 C 0 1 N N N 27.024 4.929  55.588 4.842  -1.608 -1.049 CAG 2OX 15 
2OX CAB C12 C 0 1 N N R 29.423 4.198  55.046 4.020  0.182  0.537  CAB 2OX 16 
2OX OAH O1  O 0 1 N N N 29.149 4.734  53.671 4.756  1.044  -0.333 OAH 2OX 17 
2OX CAC C13 C 0 1 N N S 30.733 4.629  55.698 2.607  0.756  0.823  CAC 2OX 18 
2OX OAI O2  O 0 1 N N N 31.929 4.169  54.944 2.649  2.182  0.908  OAI 2OX 19 
2OX H1  H1  H 0 1 N N N 35.120 8.661  58.644 -3.688 -1.496 1.498  H1  2OX 20 
2OX H2  H2  H 0 1 N N N 36.063 10.622 59.806 -6.104 -1.170 1.162  H2  2OX 21 
2OX H3  H3  H 0 1 N N N 34.566 12.456 60.550 -6.909 0.432  -0.524 H3  2OX 22 
2OX H4  H4  H 0 1 N N N 32.125 12.324 60.131 -5.302 1.712  -1.878 H4  2OX 23 
2OX H5  H5  H 0 1 N N N 31.176 10.354 58.960 -2.883 1.391  -1.551 H5  2OX 24 
2OX H6  H6  H 0 1 N N N 30.742 8.857  57.094 -0.879 1.133  -1.262 H6  2OX 25 
2OX H7  H7  H 0 1 N N N 30.754 6.556  54.882 1.745  1.115  -1.139 H7  2OX 26 
2OX H8  H8  H 0 1 N N N 28.758 6.841  56.744 1.877  -1.654 -1.048 H8  2OX 27 
2OX H10 H10 H 0 1 N N N 28.590 4.531  57.030 3.443  -1.922 0.573  H10 2OX 28 
2OX H11 H11 H 0 1 N N N 26.423 5.476  56.329 5.075  -0.826 -1.772 H11 2OX 29 
2OX H12 H12 H 0 1 N N N 26.925 5.414  54.606 5.716  -1.801 -0.428 H12 2OX 30 
2OX H13 H13 H 0 1 N N N 26.668 3.890  55.522 4.563  -2.520 -1.578 H13 2OX 31 
2OX H14 H14 H 0 1 N N N 29.281 3.109  55.101 4.565  0.008  1.465  H14 2OX 32 
2OX H15 H15 H 0 1 N N N 28.313 4.404  53.363 4.910  1.928  0.027  H15 2OX 33 
2OX H16 H16 H 0 1 N N N 30.769 4.184  56.703 2.194  0.326  1.735  H16 2OX 34 
2OX H17 H17 H 0 1 N N N 32.716 4.461  55.389 3.210  2.517  1.621  H17 2OX 35 
# 
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 
2OX OAH CAB SING N N 1  
2OX OAI CAC SING N N 2  
2OX CAB CAC SING N N 3  
2OX CAB CAA SING N N 4  
2OX CAG CAA SING N N 5  
2OX CAC CAD SING N N 6  
2OX CAD NAE SING N N 7  
2OX CAD CAF SING N N 8  
2OX NAE CAA SING N N 9  
2OX CAF NAM SING Y N 10 
2OX CAF CAJ DOUB Y N 11 
2OX NAM NAL DOUB Y N 12 
2OX CAJ NAK SING Y N 13 
2OX NAL NAK SING Y N 14 
2OX NAK CAN SING N N 15 
2OX CAN CAO DOUB Y N 16 
2OX CAN CAS SING Y N 17 
2OX CAO CAP SING Y N 18 
2OX CAS CAR DOUB Y N 19 
2OX CAP CAQ DOUB Y N 20 
2OX CAR CAQ SING Y N 21 
2OX CAO H1  SING N N 22 
2OX CAP H2  SING N N 23 
2OX CAQ H3  SING N N 24 
2OX CAR H4  SING N N 25 
2OX CAS H5  SING N N 26 
2OX CAJ H6  SING N N 27 
2OX CAD H7  SING N N 28 
2OX NAE H8  SING N N 29 
2OX CAA H10 SING N N 30 
2OX CAG H11 SING N N 31 
2OX CAG H12 SING N N 32 
2OX CAG H13 SING N N 33 
2OX CAB H14 SING N N 34 
2OX OAH H15 SING N N 35 
2OX CAC H16 SING N N 36 
2OX OAI H17 SING N N 37 
# 
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 
2OX SMILES           ACDLabs              12.01 "n2nn(c1ccccc1)cc2C3NC(C)C(O)C3O"                                                                                         
2OX InChI            InChI                1.03  "InChI=1S/C13H16N4O2/c1-8-12(18)13(19)11(14-8)10-7-17(16-15-10)9-5-3-2-4-6-9/h2-8,11-14,18-19H,1H3/t8-,11-,12+,13-/m0/s1" 
2OX InChIKey         InChI                1.03  HPPFSIKUULBMIZ-KNDHEWATSA-N                                                                                               
2OX SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(nn2)c3ccccc3"                                                                       
2OX SMILES           CACTVS               3.385 "C[CH]1N[CH]([CH](O)[CH]1O)c2cn(nn2)c3ccccc3"                                                                             
2OX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)c3ccccc3)O)O"                                                                      
2OX SMILES           "OpenEye OEToolkits" 1.9.2 "CC1C(C(C(N1)c2cn(nn2)c3ccccc3)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 
2OX "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol" 
2OX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2OX "Create component"   2014-04-24 EBI  
2OX "Initial release"    2014-07-08 RCSB 
2OX "Other modification" 2014-07-10 EBI  
# 
