data_8MO
#

_chem_comp.id                                   8MO
_chem_comp.name                                 METHOXSALEN
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H8 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-03-09
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       216.190
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8MO
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1Z11
_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
8MO  C1   C1   C  0  1  Y  N  N  66.425  76.136   99.570  -1.270   0.081   0.612  C1   8MO   1  
8MO  C2   C2   C  0  1  Y  N  N  70.523  75.337  101.424  -0.346  -0.082  -3.875  C2   8MO   2  
8MO  C3   C3   C  0  1  Y  N  N  69.659  74.520  100.823  -1.501   0.083  -3.220  C3   8MO   3  
8MO  C4   C4   C  0  1  N  N  N  68.384  80.016  100.136   2.805   0.884  -0.431  C4   8MO   4  
8MO  C5   C5   C  0  1  Y  N  N  64.652  78.354   99.178   0.048  -0.083   3.023  C5   8MO   5  
8MO  C6   C6   C  0  1  Y  N  N  64.303  77.030   98.721  -1.349   0.112   3.034  C6   8MO   6  
8MO  C7   C7   C  0  1  Y  N  N  65.145  75.987   98.910  -2.028   0.197   1.862  C7   8MO   7  
8MO  C8   C8   C  0  1  Y  N  N  67.308  75.058   99.777  -1.915   0.161  -0.622  C8   8MO   8  
8MO  C9   C9   C  0  1  Y  N  N  68.543  75.311  100.440  -1.170   0.048  -1.788  C9   8MO   9  
8MO  C10  C10  C  0  1  Y  N  N  68.850  76.635  100.868   0.223  -0.145  -1.730  C10  8MO  10  
8MO  C11  C11  C  0  1  Y  N  N  68.009  77.723  100.683   0.860  -0.224  -0.497  C11  8MO  11  
8MO  C12  C12  C  0  1  Y  N  N  66.773  77.449  100.020   0.123  -0.117   0.674  C12  8MO  12  
8MO  O1   O1   O  0  1  Y  N  N  65.875  78.514   99.809   0.737  -0.189   1.877  O1   8MO  13  
8MO  O2   O2   O  0  1  Y  N  N  70.075  76.654  101.478   0.668  -0.217  -3.002  O2   8MO  14  
8MO  O3   O3   O  0  1  N  N  N  68.317  79.000  101.108   2.207  -0.412  -0.438  O3   8MO  15  
8MO  O4   O4   O  0  1  N  N  N  63.980  79.322   99.061   0.644  -0.157   4.082  O4   8MO  16  
8MO  H2   H2   H  0  1  N  N  N  71.483  74.971  101.824  -0.243  -0.105  -4.949  H2   8MO  17  
8MO  H3   H3   H  0  1  N  N  N  69.828  73.440  100.677  -2.480   0.217  -3.655  H3   8MO  18  
8MO  H41  1H4  H  0  1  N  N  N  67.427  80.040   99.564   3.889   0.784  -0.384  H41  8MO  19  
8MO  H42  2H4  H  0  1  N  N  N  68.633  81.047  100.479   2.528   1.417  -1.341  H42  8MO  20  
8MO  H43  3H4  H  0  1  N  N  N  69.100  79.713   99.337   2.454   1.442   0.436  H43  8MO  21  
8MO  H6   H6   H  0  1  N  N  N  63.354  76.806   98.206  -1.877   0.194   3.973  H6   8MO  22  
8MO  H7   H7   H  0  1  N  N  N  64.788  75.016   98.527  -3.097   0.347   1.850  H7   8MO  23  
8MO  H8   H8   H  0  1  N  N  N  67.040  74.046   99.430  -2.983   0.311  -0.670  H8   8MO  24  
#   #
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
8MO  C1   C7   SING  Y  N   1  
8MO  C1   C8   DOUB  Y  N   2  
8MO  C1   C12  SING  Y  N   3  
8MO  C2   C3   DOUB  Y  N   4  
8MO  C2   O2   SING  Y  N   5  
8MO  C2   H2   SING  N  N   6  
8MO  C3   C9   SING  Y  N   7  
8MO  C3   H3   SING  N  N   8  
8MO  C4   O3   SING  N  N   9  
8MO  C4   H41  SING  N  N  10  
8MO  C4   H42  SING  N  N  11  
8MO  C4   H43  SING  N  N  12  
8MO  C5   C6   SING  Y  N  13  
8MO  C5   O1   SING  Y  N  14  
8MO  C5   O4   DOUB  N  N  15  
8MO  C6   C7   DOUB  Y  N  16  
8MO  C6   H6   SING  N  N  17  
8MO  C7   H7   SING  N  N  18  
8MO  C8   C9   SING  Y  N  19  
8MO  C8   H8   SING  N  N  20  
8MO  C9   C10  DOUB  Y  N  21  
8MO  C10  C11  SING  Y  N  22  
8MO  C10  O2   SING  Y  N  23  
8MO  C11  C12  DOUB  Y  N  24  
8MO  C11  O3   SING  N  N  25  
8MO  C12  O1   SING  Y  N  26  
#   #
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
8MO  SMILES            ACDLabs               10.04  "O=C3Oc2c(OC)c1occc1cc2C=C3"  
8MO  SMILES_CANONICAL  CACTVS                3.341  "COc1c2occc2cc3C=CC(=O)Oc13"  
8MO  SMILES            CACTVS                3.341  "COc1c2occc2cc3C=CC(=O)Oc13"  
8MO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COc1c2c(cco2)cc3c1OC(=O)C=C3"  
8MO  SMILES            "OpenEye OEToolkits"  1.5.0  "COc1c2c(cco2)cc3c1OC(=O)C=C3"  
8MO  InChI             InChI                 1.03   "InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3"  
8MO  InChIKey          InChI                 1.03   QXKHYNVANLEOEG-UHFFFAOYSA-N  
#   #
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
8MO  "SYSTEMATIC NAME"  ACDLabs               10.04  "9-methoxy-7H-furo[3,2-g]chromen-7-one"  
8MO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "9-methoxypyrano[5,6-f][1]benzoxol-7-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
8MO  "Create component"   2005-03-09  RCSB  
8MO  "Modify descriptor"  2011-06-04  RCSB  
8MO  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     8MO
_pdbx_chem_comp_synonyms.name        "9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
