data_5V4
# 
_chem_comp.id                                    5V4 
_chem_comp.name                                  "(1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-04 
_chem_comp.pdbx_modified_date                    2016-02-12 
_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                        150.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5V4 
_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        5F4Z 
_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 
5V4 O01 O1  O 0 1 N N N 9.652  7.890  13.583 3.076  0.665  0.377  O01 5V4 1  
5V4 O   O2  O 0 1 N N N 10.744 8.285  16.392 1.417  -1.979 -0.478 O   5V4 2  
5V4 C01 C1  C 0 1 N N R 10.436 8.895  14.156 1.854  0.417  -0.320 C01 5V4 3  
5V4 C02 C2  C 0 1 N N R 11.350 8.321  15.119 1.120  -0.803 0.277  C02 5V4 4  
5V4 C03 C3  C 0 1 N N N 11.267 9.579  13.121 0.845  1.560  -0.081 C03 5V4 5  
5V4 C04 C4  C 0 1 Y N N 12.530 9.197  15.169 -0.353 -0.470 0.172  C04 5V4 6  
5V4 C05 C5  C 0 1 Y N N 12.528 9.979  13.996 -0.511 0.888  -0.034 C05 5V4 7  
5V4 C06 C6  C 0 1 Y N N 13.595 9.352  16.187 -1.466 -1.289 0.251  C06 5V4 8  
5V4 C07 C7  C 0 1 Y N N 13.604 10.967 13.780 -1.782 1.423  -0.161 C07 5V4 9  
5V4 C08 C8  C 0 1 Y N N 14.602 10.268 15.991 -2.734 -0.754 0.124  C08 5V4 10 
5V4 C   C9  C 0 1 Y N N 14.638 11.128 14.743 -2.892 0.604  -0.083 C   5V4 11 
5V4 H1  H1  H 0 1 N N N 9.133  7.469  14.258 3.575  1.421  0.039  H1  5V4 12 
5V4 H2  H2  H 0 1 N N N 11.348 7.907  17.020 0.983  -2.778 -0.149 H2  5V4 13 
5V4 H3  H3  H 0 1 N N N 9.798  9.641  14.652 2.038  0.275  -1.385 H3  5V4 14 
5V4 H4  H4  H 0 1 N N N 11.649 7.311  14.802 1.403  -0.941 1.321  H4  5V4 15 
5V4 H5  H5  H 0 1 N N N 10.759 10.464 12.710 1.054  2.057  0.866  H5  5V4 16 
5V4 H6  H6  H 0 1 N N N 11.539 8.898  12.301 0.883  2.276  -0.902 H6  5V4 17 
5V4 H7  H7  H 0 1 N N N 13.581 8.747  17.081 -1.344 -2.350 0.412  H7  5V4 18 
5V4 H8  H8  H 0 1 N N N 13.606 11.571 12.885 -1.906 2.484  -0.322 H8  5V4 19 
5V4 H9  H9  H 0 1 N N N 15.377 10.376 16.736 -3.600 -1.395 0.186  H9  5V4 20 
5V4 H10 H10 H 0 1 N N N 15.430 11.846 14.589 -3.882 1.024  -0.182 H10 5V4 21 
# 
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 
5V4 C03 C05 SING N N 1  
5V4 C03 C01 SING N N 2  
5V4 O01 C01 SING N N 3  
5V4 C07 C05 DOUB Y N 4  
5V4 C07 C   SING Y N 5  
5V4 C05 C04 SING Y N 6  
5V4 C01 C02 SING N N 7  
5V4 C   C08 DOUB Y N 8  
5V4 C02 C04 SING N N 9  
5V4 C02 O   SING N N 10 
5V4 C04 C06 DOUB Y N 11 
5V4 C08 C06 SING Y N 12 
5V4 O01 H1  SING N N 13 
5V4 O   H2  SING N N 14 
5V4 C01 H3  SING N N 15 
5V4 C02 H4  SING N N 16 
5V4 C03 H5  SING N N 17 
5V4 C03 H6  SING N N 18 
5V4 C06 H7  SING N N 19 
5V4 C07 H8  SING N N 20 
5V4 C08 H9  SING N N 21 
5V4 C   H10 SING N N 22 
# 
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 
5V4 InChI            InChI                1.03  "InChI=1S/C9H10O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-11H,5H2/t8-,9-/m1/s1" 
5V4 InChIKey         InChI                1.03  YKXXBEOXRPZVCC-RKDXNWHRSA-N                                                 
5V4 SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1Cc2ccccc2[C@H]1O"                                                  
5V4 SMILES           CACTVS               3.385 "O[CH]1Cc2ccccc2[CH]1O"                                                     
5V4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C[C@H]([C@@H]2O)O"                                              
5V4 SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)CC(C2O)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 
5V4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-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 
5V4 "Create component" 2015-12-04 RCSB 
5V4 "Initial release"  2016-02-17 RCSB 
#