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 ##