data_JNP
# 
_chem_comp.id                                    JNP 
_chem_comp.name                                  7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        192.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JNP 
_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        5QF8 
_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 
JNP C10  C1  C 0 1 Y N N -53.448 28.806 -24.410 -2.713 0.455  0.028  C10  JNP 1  
JNP C13  C2  C 0 1 Y N N -55.571 29.940 -24.117 -0.327 0.590  -0.198 C13  JNP 2  
JNP C01  C3  C 0 1 N N N -56.331 31.626 -22.012 2.077  0.585  1.562  C01  JNP 3  
JNP C02  C4  C 0 1 N N N -57.258 31.213 -23.155 2.048  0.760  0.042  C02  JNP 4  
JNP C03  C5  C 0 1 N N N -58.684 31.106 -22.599 3.186  1.688  -0.387 C03  JNP 5  
JNP C04  C6  C 0 1 N N N -57.253 32.233 -24.301 2.219  -0.608 -0.636 C04  JNP 6  
JNP C05  C7  C 0 1 N N N -55.891 32.255 -24.984 1.049  -1.473 -0.201 C05  JNP 7  
JNP O06  O1  O 0 1 N N N -55.514 33.188 -25.673 1.190  -2.647 0.069  O06  JNP 8  
JNP C07  C8  C 0 1 Y N N -55.052 31.056 -24.777 -0.264 -0.813 -0.125 C07  JNP 9  
JNP C08  C9  C 0 1 Y N N -53.737 31.045 -25.259 -1.432 -1.566 0.025  C08  JNP 10 
JNP C09  C10 C 0 1 Y N N -52.924 29.940 -25.087 -2.641 -0.934 0.099  C09  JNP 11 
JNP O11  O2  O 0 1 N N N -52.638 27.701 -24.236 -3.919 1.071  0.106  O11  JNP 12 
JNP C12  C11 C 0 1 Y N N -54.774 28.779 -23.911 -1.561 1.215  -0.118 C12  JNP 13 
JNP O14  O3  O 0 1 N N N -56.858 29.954 -23.645 0.798  1.328  -0.348 O14  JNP 14 
JNP H013 H1  H 0 0 N N N -56.368 30.867 -21.217 1.955  1.555  2.042  H013 JNP 15 
JNP H011 H2  H 0 0 N N N -55.301 31.713 -22.388 1.266  -0.077 1.867  H011 JNP 16 
JNP H012 H3  H 0 0 N N N -56.657 32.596 -21.608 3.032  0.150  1.859  H012 JNP 17 
JNP H032 H4  H 0 0 N N N -58.703 30.377 -21.775 4.141  1.254  -0.090 H032 JNP 18 
JNP H033 H5  H 0 0 N N N -59.007 32.089 -22.226 3.165  1.813  -1.470 H033 JNP 19 
JNP H031 H6  H 0 0 N N N -59.365 30.775 -23.397 3.064  2.659  0.093  H031 JNP 20 
JNP H041 H7  H 0 0 N N N -57.473 33.233 -23.898 2.210  -0.489 -1.719 H041 JNP 21 
JNP H042 H8  H 0 0 N N N -58.023 31.956 -25.036 3.157  -1.064 -0.320 H042 JNP 22 
JNP H081 H9  H 0 0 N N N -53.352 31.913 -25.773 -1.380 -2.643 0.080  H081 JNP 23 
JNP H091 H10 H 0 0 N N N -51.910 29.939 -25.460 -3.545 -1.514 0.215  H091 JNP 24 
JNP H111 H11 H 0 0 N N N -53.118 27.026 -23.771 -4.349 1.204  -0.749 H111 JNP 25 
JNP H121 H12 H 0 0 N N N -55.164 27.913 -23.396 -1.626 2.291  -0.169 H121 JNP 26 
# 
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 
JNP O06 C05  DOUB N N 1  
JNP C08 C09  DOUB Y N 2  
JNP C08 C07  SING Y N 3  
JNP C09 C10  SING Y N 4  
JNP C05 C07  SING N N 5  
JNP C05 C04  SING N N 6  
JNP C07 C13  DOUB Y N 7  
JNP C10 O11  SING N N 8  
JNP C10 C12  DOUB Y N 9  
JNP C04 C02  SING N N 10 
JNP C13 C12  SING Y N 11 
JNP C13 O14  SING N N 12 
JNP O14 C02  SING N N 13 
JNP C02 C03  SING N N 14 
JNP C02 C01  SING N N 15 
JNP C01 H013 SING N N 16 
JNP C01 H011 SING N N 17 
JNP C01 H012 SING N N 18 
JNP C03 H032 SING N N 19 
JNP C03 H033 SING N N 20 
JNP C03 H031 SING N N 21 
JNP C04 H041 SING N N 22 
JNP C04 H042 SING N N 23 
JNP C08 H081 SING N N 24 
JNP C09 H091 SING N N 25 
JNP O11 H111 SING N N 26 
JNP C12 H121 SING N N 27 
# 
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 
JNP SMILES           ACDLabs              12.01 "c2(O)cc1OC(C)(C)CC(c1cc2)=O"                                                 
JNP InChI            InChI                1.03  "InChI=1S/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3" 
JNP InChIKey         InChI                1.03  PHEWNYMTGPOCOP-UHFFFAOYSA-N                                                   
JNP SMILES_CANONICAL CACTVS               3.385 "CC1(C)CC(=O)c2ccc(O)cc2O1"                                                   
JNP SMILES           CACTVS               3.385 "CC1(C)CC(=O)c2ccc(O)cc2O1"                                                   
JNP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)c2ccc(cc2O1)O)C"                                                   
JNP SMILES           "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)c2ccc(cc2O1)O)C"                                                   
# 
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 
JNP "SYSTEMATIC NAME" ACDLabs              12.01 7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one 
JNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,2-dimethyl-7-oxidanyl-3~{H}-chromen-4-one"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JNP "Create component" 2018-09-11 RCSB 
JNP "Initial release"  2018-10-10 RCSB 
# 
