data_ATV # _chem_comp.id ATV _chem_comp.name "2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(2,3-epoxypropyl)-1,8-naphthalimide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 253.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ATV _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 3KUY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 ATV OAA OAA O 0 1 N N N -64.436 -14.487 61.004 1.076 2.349 -0.443 OAA ATV 1 ATV OAB OAB O 0 1 N N N -60.072 -15.606 59.977 1.315 -2.079 -0.544 OAB ATV 2 ATV CAC CAC C 0 1 Y N N -63.411 -10.486 61.584 -3.066 2.293 0.283 CAC ATV 3 ATV CAD CAD C 0 1 Y N N -58.798 -11.652 60.510 -2.809 -2.500 0.168 CAD ATV 4 ATV CAE CAE C 0 1 Y N N -62.062 -10.116 61.415 -3.696 1.085 0.376 CAE ATV 5 ATV CAF CAF C 0 1 Y N N -59.765 -10.691 60.879 -3.564 -1.372 0.317 CAF ATV 6 ATV CAG CAG C 0 1 Y N N -63.803 -11.833 61.398 -1.699 2.385 0.045 CAG ATV 7 ATV CAH CAH C 0 1 Y N N -59.184 -12.994 60.321 -1.441 -2.434 -0.069 CAH ATV 8 ATV CAI CAI C 0 1 N N N -64.774 -18.298 59.717 4.918 0.428 0.544 CAI ATV 9 ATV CAJ CAJ C 0 1 N N N -62.619 -16.622 60.264 2.650 0.219 -0.750 CAJ ATV 10 ATV OAK OAK O 0 1 N N N -64.111 -17.945 58.477 4.321 -0.837 0.835 OAK ATV 11 ATV CAL CAL C 0 1 N N N -63.241 -14.177 60.842 0.509 1.277 -0.358 CAL ATV 12 ATV CAM CAM C 0 1 N N N -60.909 -14.767 60.299 0.636 -1.079 -0.412 CAM ATV 13 ATV CAN CAN C 0 1 Y N N -61.109 -11.089 61.045 -2.961 -0.105 0.231 CAN ATV 14 ATV CAO CAO C 0 1 Y N N -62.859 -12.825 61.033 -0.939 1.234 -0.105 CAO ATV 15 ATV CAP CAP C 0 1 Y N N -60.522 -13.424 60.486 -0.808 -1.203 -0.162 CAP ATV 16 ATV CAQ CAQ C 0 1 Y N N -61.502 -12.455 60.854 -1.574 -0.025 -0.011 CAQ ATV 17 ATV CAR CAR C 0 1 N N R -64.016 -16.964 59.558 3.402 0.228 0.582 CAR ATV 18 ATV NAS NAS N 0 1 N N N -62.270 -15.164 60.464 1.209 0.136 -0.498 NAS ATV 19 ATV HAC HAC H 0 1 N N N -64.145 -9.742 61.855 -3.644 3.198 0.392 HAC ATV 20 ATV HAD HAD H 0 1 N N N -57.767 -11.360 60.373 -3.286 -3.466 0.238 HAD ATV 21 ATV HAE HAE H 0 1 N N N -61.758 -9.091 61.568 -4.759 1.044 0.562 HAE ATV 22 ATV HAF HAF H 0 1 N N N -59.479 -9.661 61.033 -4.625 -1.454 0.502 HAF ATV 23 ATV HAG HAG H 0 1 N N N -64.838 -12.109 61.536 -1.228 3.354 -0.023 HAG ATV 24 ATV HAH HAH H 0 1 N N N -58.434 -13.718 60.041 -0.869 -3.343 -0.182 HAH ATV 25 ATV HAI HAI H 0 1 N N N -65.826 -18.520 59.948 5.379 0.974 1.368 HAI ATV 26 ATV HAIA HAIA H 0 0 N N N -64.635 -19.142 60.408 5.389 0.555 -0.430 HAIA ATV 27 ATV HAJ HAJ H 0 1 N N N -62.646 -17.082 61.263 2.871 1.135 -1.298 HAJ ATV 28 ATV HAJA HAJA H 0 0 N N N -61.829 -17.054 59.632 2.966 -0.641 -1.340 HAJA ATV 29 ATV HAR HAR H 0 1 N N N -64.269 -15.905 59.714 2.856 0.641 1.430 HAR ATV 30 # # 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 ATV OAA CAL DOUB N N 1 ATV OAB CAM DOUB N N 2 ATV CAC CAE DOUB Y N 3 ATV CAC CAG SING Y N 4 ATV CAD CAF DOUB Y N 5 ATV CAD CAH SING Y N 6 ATV CAE CAN SING Y N 7 ATV CAF CAN SING Y N 8 ATV CAG CAO DOUB Y N 9 ATV CAH CAP DOUB Y N 10 ATV CAI OAK SING N N 11 ATV CAI CAR SING N N 12 ATV CAJ CAR SING N N 13 ATV CAJ NAS SING N N 14 ATV OAK CAR SING N N 15 ATV CAL CAO SING N N 16 ATV CAL NAS SING N N 17 ATV CAM CAP SING N N 18 ATV CAM NAS SING N N 19 ATV CAN CAQ DOUB Y N 20 ATV CAO CAQ SING Y N 21 ATV CAP CAQ SING Y N 22 ATV CAC HAC SING N N 23 ATV CAD HAD SING N N 24 ATV CAE HAE SING N N 25 ATV CAF HAF SING N N 26 ATV CAG HAG SING N N 27 ATV CAH HAH SING N N 28 ATV CAI HAI SING N N 29 ATV CAI HAIA SING N N 30 ATV CAJ HAJ SING N N 31 ATV CAJ HAJA SING N N 32 ATV CAR HAR SING N N 33 # # 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 ATV SMILES_CANONICAL CACTVS 3.352 "O=C1N(C[C@@H]2CO2)C(=O)c3cccc4cccc1c34" ATV SMILES CACTVS 3.352 "O=C1N(C[CH]2CO2)C(=O)c3cccc4cccc1c34" ATV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)C[C@@H]4CO4" ATV SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC4CO4" ATV InChI InChI 1.03 "InChI=1S/C15H11NO3/c17-14-11-5-1-3-9-4-2-6-12(13(9)11)15(18)16(14)7-10-8-19-10/h1-6,10H,7-8H2/t10-/m1/s1" ATV InChIKey InChI 1.03 TVMJTOKZNPCXOO-SNVBAGLBSA-N # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ATV "Create component" 2009-12-04 PDBJ ATV "Modify aromatic_flag" 2011-06-04 RCSB ATV "Modify descriptor" 2011-06-04 RCSB ATV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ATV _pdbx_chem_comp_synonyms.name "N-(2,3-epoxypropyl)-1,8-naphthalimide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##