data_YG1
#

_chem_comp.id                                   YG1
_chem_comp.name                                 "N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H23 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-01
_chem_comp.pdbx_modified_date                   2022-01-21
_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                       401.458
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YG1
_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       7LW1
_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
YG1  C02   C1   C  0  1  N  N  N  187.076  144.692  167.679   3.738   5.200  -0.374  C02   YG1   1  
YG1  C03   C2   C  0  1  N  N  N  187.231  144.985  169.166   4.186   3.769  -0.068  C03   YG1   2  
YG1  C04   C3   C  0  1  N  N  N  186.057  144.598  170.093   3.023   2.806  -0.314  C04   YG1   3  
YG1  C05   C4   C  0  1  N  N  N  186.387  143.939  171.373   3.455   1.430  -0.019  C05   YG1   4  
YG1  C06   C5   C  0  1  N  N  N  186.653  143.406  172.409   3.799   0.333   0.215  C06   YG1   5  
YG1  C07   C6   C  0  1  Y  N  N  186.466  142.754  175.941   5.921  -2.547   1.208  C07   YG1   6  
YG1  C08   C7   C  0  1  Y  N  N  186.224  143.305  174.687   5.522  -1.256   0.933  C08   YG1   7  
YG1  C09   C8   C  0  1  Y  N  N  186.960  142.791  173.641   4.219  -1.006   0.502  C09   YG1   8  
YG1  C10   C9   C  0  1  Y  N  N  187.895  141.772  173.802   3.321  -2.077   0.351  C10   YG1   9  
YG1  C11   C10  C  0  1  Y  N  N  188.144  141.229  175.067   3.742  -3.373   0.633  C11   YG1  10  
YG1  C12   C11  C  0  1  Y  N  N  187.398  141.740  176.144   5.035  -3.602   1.059  C12   YG1  11  
YG1  C13   C12  C  0  1  Y  N  N  190.722  141.992  168.393  -2.171   0.127  -0.665  C13   YG1  12  
YG1  C14   C13  C  0  1  Y  N  N  191.757  141.185  168.672  -2.930  -0.993  -0.949  C14   YG1  13  
YG1  C15   C14  C  0  1  Y  N  N  193.075  141.242  168.231  -4.244  -1.055  -0.492  C15   YG1  14  
YG1  C16   C15  C  0  1  Y  N  N  193.230  142.330  167.411  -4.763  -0.024   0.275  C16   YG1  15  
YG1  C17   C16  C  0  1  Y  N  N  192.200  143.230  167.071  -3.974   1.075   0.590  C17   YG1  16  
YG1  C18   C17  C  0  1  Y  N  N  190.951  143.093  167.559  -2.677   1.146   0.117  C18   YG1  17  
YG1  C20   C18  C  0  1  N  N  N  195.376  141.722  166.370  -6.809   1.039   0.860  C20   YG1  18  
YG1  C22   C19  C  0  1  N  N  N  196.577  142.231  165.674  -8.189   0.983   1.464  C22   YG1  19  
YG1  C23   C20  C  0  1  N  N  N  189.506  141.579  169.112  -0.787   0.240  -1.248  C23   YG1  20  
YG1  C25   C21  C  0  1  Y  N  N  189.968  140.388  171.157  -0.191  -2.165  -0.716  C25   YG1  21  
YG1  C26   C22  C  0  1  N  N  N  190.964  139.581  170.522  -1.486  -2.884  -0.997  C26   YG1  22  
YG1  C29   C23  C  0  1  Y  N  N  188.557  141.432  172.497   1.933  -1.827  -0.106  C29   YG1  23  
YG1  C30   C24  C  0  1  Y  N  N  189.547  140.439  172.453   0.936  -2.799  -0.299  C30   YG1  24  
YG1  N19   N1   N  0  1  N  N  N  194.442  142.631  166.794  -6.084  -0.089   0.732  N19   YG1  25  
YG1  N24   N2   N  0  1  Y  N  N  189.293  141.296  170.504   0.077  -0.854  -0.807  N24   YG1  26  
YG1  N28   N3   N  0  1  Y  N  N  188.398  142.020  171.300   1.415  -0.657  -0.403  N28   YG1  27  
YG1  O01   O1   O  0  1  N  N  N  185.917  143.945  167.384   4.824   6.099  -0.145  O01   YG1  28  
YG1  O21   O2   O  0  1  N  N  N  195.129  140.555  166.611  -6.352   2.100   0.491  O21   YG1  29  
YG1  O27   O3   O  0  1  N  N  N  191.734  140.072  169.473  -2.430  -2.043  -1.628  O27   YG1  30  
YG1  H021  H1   H  0  0  N  N  N  187.955  144.124  167.340   3.424   5.267  -1.416  H021  YG1  31  
YG1  H022  H2   H  0  0  N  N  N  187.025  145.648  167.137   2.903   5.465   0.275  H022  YG1  32  
YG1  H031  H3   H  0  0  N  N  N  188.122  144.444  169.518   5.021   3.503  -0.717  H031  YG1  33  
YG1  H032  H4   H  0  0  N  N  N  187.394  146.068  169.274   4.500   3.702   0.973  H032  YG1  34  
YG1  H041  H5   H  0  0  N  N  N  185.506  145.520  170.330   2.188   3.072   0.335  H041  YG1  35  
YG1  H042  H6   H  0  0  N  N  N  185.404  143.915  169.530   2.709   2.874  -1.355  H042  YG1  36  
YG1  H071  H7   H  0  0  N  N  N  185.910  143.127  176.789   6.932  -2.738   1.537  H071  YG1  37  
YG1  H081  H8   H  0  0  N  N  N  185.499  144.092  174.541   6.217  -0.438   1.052  H081  YG1  38  
YG1  H111  H9   H  0  0  N  N  N  188.878  140.450  175.210   3.057  -4.200   0.519  H111  YG1  39  
YG1  H121  H10  H  0  0  N  N  N  187.549  141.343  177.137   5.360  -4.609   1.272  H121  YG1  40  
YG1  H151  H11  H  0  0  N  N  N  193.853  140.540  168.493  -4.860  -1.908  -0.735  H151  YG1  41  
YG1  H171  H12  H  0  0  N  N  N  192.417  144.050  166.403  -4.373   1.871   1.202  H171  YG1  42  
YG1  H181  H13  H  0  0  N  N  N  190.167  143.796  167.319  -2.060   1.998   0.360  H181  YG1  43  
YG1  H222  H14  H  0  0  N  N  N  197.228  141.388  165.400  -8.924   0.817   0.676  H222  YG1  44  
YG1  H223  H15  H  0  0  N  N  N  196.273  142.770  164.764  -8.238   0.166   2.184  H223  YG1  45  
YG1  H221  H16  H  0  0  N  N  N  197.124  142.915  166.340  -8.404   1.925   1.968  H221  YG1  46  
YG1  H231  H17  H  0  0  N  N  N  188.783  142.377  168.890  -0.857   0.222  -2.335  H231  YG1  47  
YG1  H232  H18  H  0  0  N  N  N  189.198  140.654  168.603  -0.347   1.188  -0.937  H232  YG1  48  
YG1  H262  H19  H  0  0  N  N  N  190.444  138.692  170.136  -1.285  -3.738  -1.643  H262  YG1  49  
YG1  H261  H20  H  0  0  N  N  N  191.669  139.280  171.311  -1.904  -3.241  -0.056  H261  YG1  50  
YG1  H301  H21  H  0  0  N  N  N  189.903  139.838  173.277   1.046  -3.862  -0.144  H301  YG1  51  
YG1  H191  H22  H  0  0  N  N  N  194.649  143.598  166.647  -6.477  -0.947   0.956  H191  YG1  52  
YG1  H011  H23  H  0  0  N  N  N  185.869  143.791  166.448   4.611   7.026  -0.319  H011  YG1  53  
#   #
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
YG1  C22  C20   SING  N  N   1  
YG1  C20  O21   DOUB  N  N   2  
YG1  C20  N19   SING  N  N   3  
YG1  N19  C16   SING  N  N   4  
YG1  C17  C16   DOUB  Y  N   5  
YG1  C17  C18   SING  Y  N   6  
YG1  O01  C02   SING  N  N   7  
YG1  C16  C15   SING  Y  N   8  
YG1  C18  C13   DOUB  Y  N   9  
YG1  C02  C03   SING  N  N  10  
YG1  C15  C14   DOUB  Y  N  11  
YG1  C13  C14   SING  Y  N  12  
YG1  C13  C23   SING  N  N  13  
YG1  C14  O27   SING  N  N  14  
YG1  C23  N24   SING  N  N  15  
YG1  C03  C04   SING  N  N  16  
YG1  O27  C26   SING  N  N  17  
YG1  C04  C05   SING  N  N  18  
YG1  N24  C25   SING  Y  N  19  
YG1  N24  N28   SING  Y  N  20  
YG1  C26  C25   SING  N  N  21  
YG1  C25  C30   DOUB  Y  N  22  
YG1  N28  C29   DOUB  Y  N  23  
YG1  C05  C06   TRIP  N  N  24  
YG1  C06  C09   SING  N  N  25  
YG1  C30  C29   SING  Y  N  26  
YG1  C29  C10   SING  N  N  27  
YG1  C09  C10   DOUB  Y  N  28  
YG1  C09  C08   SING  Y  N  29  
YG1  C10  C11   SING  Y  N  30  
YG1  C08  C07   DOUB  Y  N  31  
YG1  C11  C12   DOUB  Y  N  32  
YG1  C07  C12   SING  Y  N  33  
YG1  C02  H021  SING  N  N  34  
YG1  C02  H022  SING  N  N  35  
YG1  C03  H031  SING  N  N  36  
YG1  C03  H032  SING  N  N  37  
YG1  C04  H041  SING  N  N  38  
YG1  C04  H042  SING  N  N  39  
YG1  C07  H071  SING  N  N  40  
YG1  C08  H081  SING  N  N  41  
YG1  C11  H111  SING  N  N  42  
YG1  C12  H121  SING  N  N  43  
YG1  C15  H151  SING  N  N  44  
YG1  C17  H171  SING  N  N  45  
YG1  C18  H181  SING  N  N  46  
YG1  C22  H222  SING  N  N  47  
YG1  C22  H223  SING  N  N  48  
YG1  C22  H221  SING  N  N  49  
YG1  C23  H231  SING  N  N  50  
YG1  C23  H232  SING  N  N  51  
YG1  C26  H262  SING  N  N  52  
YG1  C26  H261  SING  N  N  53  
YG1  C30  H301  SING  N  N  54  
YG1  N19  H191  SING  N  N  55  
YG1  O01  H011  SING  N  N  56  
#   #
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
YG1  SMILES            ACDLabs               12.01  "CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccccc1C#CCCCO"  
YG1  InChI             InChI                 1.03   "InChI=1S/C24H23N3O3/c1-17(29)25-20-11-10-19-15-27-21(16-30-24(19)13-20)14-23(26-27)22-9-5-4-8-18(22)7-3-2-6-12-28/h4-5,8-11,13-14,28H,2,6,12,15-16H2,1H3,(H,25,29)"  
YG1  InChIKey          InChI                 1.03   VVMOXIHBNMUNFJ-UHFFFAOYSA-N  
YG1  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO"  
YG1  SMILES            CACTVS                3.385  "CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO"  
YG1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO"  
YG1  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO"  
#   #
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
YG1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide"  
YG1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[2-[2-(5-oxidanylpent-1-ynyl)phenyl]-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YG1  "Create component"  2021-03-01  RCSB  
YG1  "Initial release"   2022-01-26  RCSB  
##
