data_3IT
#

_chem_comp.id                                   3IT
_chem_comp.name                                 "2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H10 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        3-isopropenyl-tropolone
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-03-20
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       162.185
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    3IT
_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       4YRD
_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
3IT  CAB  C1   C  0  1  N  N  N  21.521  6.642  -33.567   2.650   0.649   1.035  CAB  3IT   1  
3IT  CAI  C2   C  0  1  N  N  N  22.094  7.144  -34.932   2.120  -0.105   0.080  CAI  3IT   2  
3IT  CAA  C3   C  0  1  N  N  N  23.416  7.856  -34.770   3.003  -0.702  -0.986  CAA  3IT   3  
3IT  CAK  C4   C  0  1  N  N  N  21.509  6.880  -36.227   0.667  -0.360   0.062  CAK  3IT   4  
3IT  CAG  C5   C  0  1  N  N  N  22.147  7.374  -37.386   0.281  -1.708   0.155  CAG  3IT   5  
3IT  CAE  C6   C  0  1  N  N  N  21.763  7.247  -38.720  -0.987  -2.242   0.163  CAE  3IT   6  
3IT  CAF  C7   C  0  1  N  N  N  20.654  6.602  -39.288  -2.216  -1.589   0.082  CAF  3IT   7  
3IT  CAH  C8   C  0  1  N  N  N  19.584  5.950  -38.677  -2.475  -0.243  -0.027  CAH  3IT   8  
3IT  CAL  C9   C  0  1  N  N  N  19.449  5.706  -37.326  -1.560   0.825  -0.085  CAL  3IT   9  
3IT  OAC  O1   O  0  1  N  N  N  18.430  5.106  -36.975  -2.049   1.943  -0.182  OAC  3IT  10  
3IT  CAJ  C10  C  0  1  N  N  N  20.317  6.116  -36.294  -0.147   0.769  -0.039  CAJ  3IT  11  
3IT  OAD  O2   O  0  1  N  N  N  19.894  5.673  -35.127   0.496   1.959  -0.113  OAD  3IT  12  
3IT  H1   H1   H  0  1  N  N  N  22.067  6.822  -32.653   2.018   1.077   1.799  H1   3IT  13  
3IT  H2   H2   H  0  1  N  N  N  20.579  6.115  -33.538   3.715   0.832   1.051  H2   3IT  14  
3IT  H5   H5   H  0  1  N  N  N  23.658  7.943  -33.700   4.037  -0.406  -0.809  H5   3IT  15  
3IT  H6   H6   H  0  1  N  N  N  24.205  7.283  -35.279   2.926  -1.788  -0.956  H6   3IT  16  
3IT  H7   H7   H  0  1  N  N  N  23.348  8.861  -35.213   2.684  -0.342  -1.964  H7   3IT  17  
3IT  H8   H8   H  0  1  N  N  N  23.059  7.927  -37.215   1.088  -2.421   0.230  H8   3IT  18  
3IT  H9   H9   H  0  1  N  N  N  22.425  7.721  -39.430  -1.036  -3.318   0.243  H9   3IT  19  
3IT  H10  H10  H  0  1  N  N  N  20.625  6.612  -40.368  -3.086  -2.230   0.108  H10  3IT  20  
3IT  H11  H11  H  0  1  N  N  N  18.788  5.604  -39.320  -3.519   0.031  -0.075  H11  3IT  21  
3IT  H12  H12  H  0  1  N  N  N  19.075  5.205  -35.243  -0.095   2.721  -0.191  H12  3IT  22  
#   #
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
3IT  CAF  CAE  SING  N  N   1  
3IT  CAF  CAH  DOUB  N  N   2  
3IT  CAE  CAG  DOUB  N  N   3  
3IT  CAH  CAL  SING  N  N   4  
3IT  CAG  CAK  SING  N  N   5  
3IT  CAL  OAC  DOUB  N  N   6  
3IT  CAL  CAJ  SING  N  N   7  
3IT  CAJ  CAK  DOUB  N  N   8  
3IT  CAJ  OAD  SING  N  N   9  
3IT  CAK  CAI  SING  N  N  10  
3IT  CAI  CAA  SING  N  N  11  
3IT  CAI  CAB  DOUB  N  N  12  
3IT  CAB  H1   SING  N  N  13  
3IT  CAB  H2   SING  N  N  14  
3IT  CAA  H5   SING  N  N  15  
3IT  CAA  H6   SING  N  N  16  
3IT  CAA  H7   SING  N  N  17  
3IT  CAG  H8   SING  N  N  18  
3IT  CAE  H9   SING  N  N  19  
3IT  CAF  H10  SING  N  N  20  
3IT  CAH  H11  SING  N  N  21  
3IT  OAD  H12  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
3IT  SMILES            ACDLabs               12.01  "C=C(/C)C=1C=CC=CC(=O)C=1O"  
3IT  InChI             InChI                 1.03   "InChI=1S/C10H10O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-6H,1H2,2H3,(H,11,12)"  
3IT  InChIKey          InChI                 1.03   AYEFINNLGCCCNK-UHFFFAOYSA-N  
3IT  SMILES_CANONICAL  CACTVS                3.385  "CC(=C)C1=C(O)C(=O)C=CC=C1"  
3IT  SMILES            CACTVS                3.385  "CC(=C)C1=C(O)C(=O)C=CC=C1"  
3IT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CC(=C)C1=C(C(=O)C=CC=C1)O"  
3IT  SMILES            "OpenEye OEToolkits"  1.9.2  "CC(=C)C1=C(C(=O)C=CC=C1)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
3IT  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one"  
3IT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "2-oxidanyl-3-prop-1-en-2-yl-cyclohepta-2,4,6-trien-1-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
3IT  "Create component"  2015-03-20  PDBJ  
3IT  "Modify synonyms"   2015-06-02  PDBJ  
3IT  "Initial release"   2015-10-21  RCSB  
3IT  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     3IT
_pdbx_chem_comp_synonyms.name        3-isopropenyl-tropolone
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
