data_YGM
#

_chem_comp.id                                   YGM
_chem_comp.name                                 "(but-3-en-1-yl)benzene"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H12"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-03
_chem_comp.pdbx_modified_date                   2021-05-14
_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                       132.202
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YGM
_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       7LX9
_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
YGM  C10  C1   C  0  1  Y  N  N  -33.033   6.216   2.825  -1.053  -1.160   0.316  C10  YGM   1  
YGM  C01  C2   C  0  1  N  N  N  -31.763   8.308   0.735   4.174  -0.541  -0.371  C01  YGM   2  
YGM  C02  C3   C  0  1  N  N  N  -32.682   9.145   1.164   3.290   0.360  -0.020  C02  YGM   3  
YGM  C03  C4   C  0  1  N  N  N  -32.909   9.414   2.654   1.850   0.204  -0.435  C03  YGM   4  
YGM  C04  C5   C  0  1  N  N  N  -32.200   8.451   3.612   0.954   0.255   0.804  C04  YGM   5  
YGM  C05  C6   C  0  1  Y  N  N  -33.022   7.177   3.826  -0.486   0.099   0.389  C05  YGM   6  
YGM  C06  C7   C  0  1  Y  N  N  -33.756   6.985   4.990  -1.242   1.215   0.082  C06  YGM   7  
YGM  C07  C8   C  0  1  Y  N  N  -34.496   5.820   5.144  -2.563   1.072  -0.299  C07  YGM   8  
YGM  C08  C9   C  0  1  Y  N  N  -34.497   4.866   4.139  -3.129  -0.186  -0.372  C08  YGM   9  
YGM  C09  C10  C  0  1  Y  N  N  -33.771   5.059   2.981  -2.374  -1.303  -0.065  C09  YGM  10  
YGM  H1   H1   H  0  1  N  N  N  -32.463   6.373   1.921  -0.461  -2.033   0.552  H1   YGM  11  
YGM  H2   H2   H  0  1  N  N  N  -31.138   7.784   1.442   5.206  -0.430  -0.074  H2   YGM  12  
YGM  H3   H3   H  0  1  N  N  N  -31.633   8.145  -0.325   3.871  -1.395  -0.958  H3   YGM  13  
YGM  H4   H4   H  0  1  N  N  N  -33.297   9.660   0.441   3.594   1.214   0.567  H4   YGM  14  
YGM  H5   H5   H  0  1  N  N  N  -32.555  10.432   2.873   1.578   1.013  -1.113  H5   YGM  15  
YGM  H6   H6   H  0  1  N  N  N  -33.990   9.352   2.849   1.719  -0.753  -0.939  H6   YGM  16  
YGM  H7   H7   H  0  1  N  N  N  -31.222   8.180   3.189   1.226  -0.554   1.483  H7   YGM  17  
YGM  H8   H8   H  0  1  N  N  N  -32.055   8.951   4.581   1.085   1.212   1.309  H8   YGM  18  
YGM  H9   H9   H  0  1  N  N  N  -33.751   7.735   5.768  -0.799   2.199   0.139  H9   YGM  19  
YGM  H10  H10  H  0  1  N  N  N  -35.069   5.658   6.045  -3.153   1.945  -0.539  H10  YGM  20  
YGM  H11  H11  H  0  1  N  N  N  -35.073   3.961   4.263  -4.161  -0.298  -0.669  H11  YGM  21  
YGM  H12  H12  H  0  1  N  N  N  -33.780   4.311   2.202  -2.816  -2.286  -0.123  H12  YGM  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
YGM  C01  C02  DOUB  N  N   1  
YGM  C02  C03  SING  N  N   2  
YGM  C03  C04  SING  N  N   3  
YGM  C10  C09  DOUB  Y  N   4  
YGM  C10  C05  SING  Y  N   5  
YGM  C09  C08  SING  Y  N   6  
YGM  C04  C05  SING  N  N   7  
YGM  C05  C06  DOUB  Y  N   8  
YGM  C08  C07  DOUB  Y  N   9  
YGM  C06  C07  SING  Y  N  10  
YGM  C10  H1   SING  N  N  11  
YGM  C01  H2   SING  N  N  12  
YGM  C01  H3   SING  N  N  13  
YGM  C02  H4   SING  N  N  14  
YGM  C03  H5   SING  N  N  15  
YGM  C03  H6   SING  N  N  16  
YGM  C04  H7   SING  N  N  17  
YGM  C04  H8   SING  N  N  18  
YGM  C06  H9   SING  N  N  19  
YGM  C07  H10  SING  N  N  20  
YGM  C08  H11  SING  N  N  21  
YGM  C09  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
YGM  SMILES            ACDLabs               12.01  C=CCCc1ccccc1  
YGM  InChI             InChI                 1.03   "InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2"  
YGM  InChIKey          InChI                 1.03   PBGVMIDTGGTBFS-UHFFFAOYSA-N  
YGM  SMILES_CANONICAL  CACTVS                3.385  C=CCCc1ccccc1  
YGM  SMILES            CACTVS                3.385  C=CCCc1ccccc1  
YGM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  C=CCCc1ccccc1  
YGM  SMILES            "OpenEye OEToolkits"  2.0.7  C=CCCc1ccccc1  
#   #
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
YGM  "SYSTEMATIC NAME"  ACDLabs               12.01  "(but-3-en-1-yl)benzene"  
YGM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  but-3-enylbenzene  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YGM  "Create component"  2021-03-03  RCSB  
YGM  "Initial release"   2021-05-19  RCSB  
##
