data_O3P
#

_chem_comp.id                                   O3P
_chem_comp.name                                 "N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H22 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-06
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       298.383
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O3P
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6P7I
_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
O3P  C12  C1   C  0  1  N  N  N  11.812  -18.684   8.292  -4.505  -2.003  -0.044  C12  O3P   1  
O3P  C13  C2   C  0  1  N  N  N   8.711  -18.182   8.614  -4.246   0.915   0.178  C13  O3P   2  
O3P  C14  C3   C  0  1  Y  N  N   6.175  -16.614   5.546  -0.487  -0.866   1.010  C14  O3P   3  
O3P  C15  C4   C  0  1  Y  N  N   5.823  -17.399   4.458   0.131  -2.084   1.212  C15  O3P   4  
O3P  C16  C5   C  0  1  Y  N  N   6.772  -17.734   3.509   1.501  -2.200   1.076  C16  O3P   5  
O3P  C8   C6   C  0  1  Y  N  N   8.790  -14.203   8.543  -1.793   3.120  -0.308  C8   O3P   6  
O3P  C1   C7   C  0  1  N  N  N   9.949  -17.174   0.387   5.744  -0.688  -0.546  C1   O3P   7  
O3P  C3   C8   C  0  1  Y  N  N   8.081  -17.276   3.645   2.265  -1.090   0.735  C3   O3P   8  
O3P  C4   C9   C  0  1  Y  N  N   8.447  -16.539   4.767   1.652   0.137   0.530  C4   O3P   9  
O3P  C5   C10  C  0  1  Y  N  N   7.491  -16.178   5.709   0.271   0.252   0.668  C5   O3P  10  
O3P  C6   C11  C  0  1  Y  N  N   7.836  -15.250   6.810  -0.392   1.561   0.444  C6   O3P  11  
O3P  C7   C12  C  0  1  Y  N  N   7.025  -14.196   7.173  -0.036   2.752   0.996  C7   O3P  12  
O3P  N1   N1   N  0  1  Y  N  N   7.619  -13.578   8.226  -0.895   3.703   0.536  N1   O3P  13  
O3P  C10  C13  C  0  1  N  N  N  10.037  -16.329   7.792  -2.261   0.782  -1.203  C10  O3P  14  
O3P  C11  C14  C  0  1  N  N  N  11.004  -17.992   9.373  -3.753  -1.119  -1.040  C11  O3P  15  
O3P  N2   N2   N  0  1  N  N  N   9.816  -17.260   8.907  -3.184   0.038  -0.336  N2   O3P  16  
O3P  C9   C15  C  0  1  Y  N  N   8.966  -15.274   7.694  -1.516   1.805  -0.385  C9   O3P  17  
O3P  O    O1   O  0  1  N  N  N   7.587  -17.279   0.776   3.698   0.331  -1.000  O    O3P  18  
O3P  C    C16  C  0  1  N  N  N   8.738  -17.256   1.244   4.302  -0.487  -0.334  C    O3P  19  
O3P  N    N3   N  0  1  N  N  N   8.990  -17.187   2.572   3.652  -1.210   0.599  N    O3P  20  
O3P  N3   N4   N  0  1  N  N  N  13.024  -19.404   8.799  -5.073  -3.160  -0.748  N3   O3P  21  
O3P  H1   H1   H  0  1  N  N  N  12.140  -17.925   7.567  -3.817  -2.349   0.727  H1   O3P  22  
O3P  H2   H2   H  0  1  N  N  N  11.161  -19.415   7.789  -5.308  -1.429   0.418  H2   O3P  23  
O3P  H3   H3   H  0  1  N  N  N   8.568  -18.866   9.464  -4.809   1.331  -0.657  H3   O3P  24  
O3P  H4   H4   H  0  1  N  N  N   7.788  -17.607   8.447  -4.915   0.339   0.817  H4   O3P  25  
O3P  H5   H5   H  0  1  N  N  N   8.949  -18.764   7.711  -3.800   1.726   0.755  H5   O3P  26  
O3P  H6   H6   H  0  1  N  N  N   5.425  -16.338   6.273  -1.559  -0.781   1.113  H6   O3P  27  
O3P  H7   H7   H  0  1  N  N  N   4.807  -17.749   4.352  -0.459  -2.950   1.477  H7   O3P  28  
O3P  H8   H8   H  0  1  N  N  N   6.499  -18.349   2.664   1.980  -3.154   1.236  H8   O3P  29  
O3P  H9   H9   H  0  1  N  N  N   9.468  -13.907   9.330  -2.595   3.627  -0.825  H9   O3P  30  
O3P  H10  H10  H  0  1  N  N  N  10.814  -17.706   0.021   6.281  -1.414   0.046  H10  O3P  31  
O3P  H13  H13  H  0  1  N  N  N   9.477  -16.247   4.906   2.243   1.001   0.265  H13  O3P  32  
O3P  H14  H14  H  0  1  N  N  N   6.092  -13.915   6.707   0.784   2.915   1.679  H14  O3P  33  
O3P  H15  H15  H  0  1  N  N  N   7.251  -12.779   8.701  -0.872   4.644   0.771  H15  O3P  34  
O3P  H16  H16  H  0  1  N  N  N  10.053  -16.902   6.853  -1.550   0.090  -1.655  H16  O3P  35  
O3P  H17  H17  H  0  1  N  N  N  11.008  -15.832   7.935  -2.826   1.285  -1.988  H17  O3P  36  
O3P  H18  H18  H  0  1  N  N  N  10.671  -18.758  10.089  -2.950  -1.693  -1.501  H18  O3P  37  
O3P  H19  H19  H  0  1  N  N  N  11.665  -17.276   9.883  -4.441  -0.773  -1.811  H19  O3P  38  
O3P  H21  H21  H  0  1  N  N  N   9.948  -17.055   2.825   4.145  -1.814   1.176  H21  O3P  39  
O3P  H22  H22  H  0  1  N  N  N  13.503  -19.833   8.033  -4.356  -3.673  -1.238  H22  O3P  40  
O3P  H23  H23  H  0  1  N  N  N  13.634  -18.753   9.250  -5.576  -3.760  -0.111  H23  O3P  41  
O3P  C2   C17  C  0  1  N  N  N       ?        ?       ?   6.386   0.026  -1.467  C2   O3P  42  
O3P  H11  H11  H  0  1  N  N  N       ?        ?       ?   7.445  -0.121  -1.622  H11  O3P  43  
O3P  H12  H12  H  0  1  N  N  N       ?        ?       ?   5.849   0.752  -2.059  H12  O3P  44  
#   #
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
O3P  C1   C    SING  N  N   1  
O3P  O    C    DOUB  N  N   2  
O3P  C    N    SING  N  N   3  
O3P  N    C3   SING  N  N   4  
O3P  C16  C3   DOUB  Y  N   5  
O3P  C16  C15  SING  Y  N   6  
O3P  C3   C4   SING  Y  N   7  
O3P  C15  C14  DOUB  Y  N   8  
O3P  C4   C5   DOUB  Y  N   9  
O3P  C14  C5   SING  Y  N  10  
O3P  C5   C6   SING  N  N  11  
O3P  C6   C7   DOUB  Y  N  12  
O3P  C6   C9   SING  Y  N  13  
O3P  C7   N1   SING  Y  N  14  
O3P  C9   C10  SING  N  N  15  
O3P  C9   C8   DOUB  Y  N  16  
O3P  C10  N2   SING  N  N  17  
O3P  N1   C8   SING  Y  N  18  
O3P  C12  N3   SING  N  N  19  
O3P  C12  C11  SING  N  N  20  
O3P  C13  N2   SING  N  N  21  
O3P  N2   C11  SING  N  N  22  
O3P  C12  H1   SING  N  N  23  
O3P  C12  H2   SING  N  N  24  
O3P  C13  H3   SING  N  N  25  
O3P  C13  H4   SING  N  N  26  
O3P  C13  H5   SING  N  N  27  
O3P  C14  H6   SING  N  N  28  
O3P  C15  H7   SING  N  N  29  
O3P  C16  H8   SING  N  N  30  
O3P  C8   H9   SING  N  N  31  
O3P  C1   H10  SING  N  N  32  
O3P  C4   H13  SING  N  N  33  
O3P  C7   H14  SING  N  N  34  
O3P  N1   H15  SING  N  N  35  
O3P  C10  H16  SING  N  N  36  
O3P  C10  H17  SING  N  N  37  
O3P  C11  H18  SING  N  N  38  
O3P  C11  H19  SING  N  N  39  
O3P  N    H21  SING  N  N  40  
O3P  N3   H22  SING  N  N  41  
O3P  N3   H23  SING  N  N  42  
O3P  C1   C2   DOUB  N  N  43  
O3P  C2   H11  SING  N  N  44  
O3P  C2   H12  SING  N  N  45  
#   #
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
O3P  SMILES            ACDLabs               12.01  "C(N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O"  
O3P  InChI             InChI                 1.03   "InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22)"  
O3P  InChIKey          InChI                 1.03   HVDMIAFOVVMNJF-UHFFFAOYSA-N  
O3P  SMILES_CANONICAL  CACTVS                3.385  "CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2"  
O3P  SMILES            CACTVS                3.385  "CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2"  
O3P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C"  
O3P  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=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
O3P  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide"  
O3P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[3-[4-[[2-azanylethyl(methyl)amino]methyl]-1~{H}-pyrrol-3-yl]phenyl]prop-2-enamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O3P  "Create component"  2019-06-06  RCSB  
O3P  "Initial release"   2019-06-26  RCSB  
##
