data_I06 # _chem_comp.id I06 _chem_comp.name 2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-02-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 266.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I06 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1EEF _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 I06 C7 C7 C 0 1 Y N N -0.877 53.218 86.384 1.753 -0.268 -4.657 C7 I06 1 I06 C8 C8 C 0 1 Y N N -1.251 52.098 87.093 1.888 -0.032 -3.300 C8 I06 2 I06 C9 C9 C 0 1 Y N N -0.337 51.449 87.899 0.755 0.084 -2.507 C9 I06 3 I06 C10 C10 C 0 1 Y N N 0.982 51.913 87.987 -0.522 -0.044 -3.088 C10 I06 4 I06 C11 C11 C 0 1 Y N N 1.361 53.062 87.272 -0.641 -0.275 -4.451 C11 I06 5 I06 C12 C12 C 0 1 Y N N 0.426 53.706 86.463 0.498 -0.389 -5.228 C12 I06 6 I06 C13 C13 C 0 1 Y N N -0.767 50.266 88.631 0.849 0.335 -1.053 C13 I06 7 I06 O13 O13 O 0 1 N N N -1.889 49.813 88.587 1.935 0.446 -0.519 O13 I06 8 I06 N14 N14 N 0 1 Y N N 0.160 49.685 89.372 -0.279 0.441 -0.324 N14 I06 9 I06 N15 N15 N 0 1 Y N N 1.494 50.131 89.487 -1.544 0.319 -0.900 N15 I06 10 I06 C16 C16 C 0 1 Y N N 1.963 51.220 88.841 -1.710 0.089 -2.217 C16 I06 11 I06 O16 O16 O 0 1 N N N 3.145 51.570 88.962 -2.827 -0.011 -2.686 O16 I06 12 I06 CA CA C 0 1 N N N -0.024 48.469 90.155 -0.174 0.690 1.115 CA I06 13 I06 CB CB C 0 1 N N N -0.010 47.318 89.187 -0.112 -0.644 1.860 CB I06 14 I06 CG CG C 0 1 Y N N 1.140 47.372 88.260 -0.005 -0.387 3.341 CG I06 15 I06 CD1 CD1 C 0 1 Y N N 2.381 46.931 88.676 -1.149 -0.276 4.108 CD1 I06 16 I06 CD2 CD2 C 0 1 Y N N 1.028 48.008 87.024 1.238 -0.268 3.934 CD2 I06 17 I06 CE1 CE1 C 0 1 Y N N 3.501 47.132 87.889 -1.050 -0.040 5.467 CE1 I06 18 I06 CE2 CE2 C 0 1 Y N N 2.142 48.220 86.222 1.337 -0.028 5.292 CE2 I06 19 I06 CZ CZ C 0 1 Y N N 3.382 47.785 86.653 0.192 0.083 6.059 CZ I06 20 I06 H71 1H7 H 0 1 N N N -1.623 53.725 85.750 2.633 -0.359 -5.275 H71 I06 21 I06 H81 1H8 H 0 1 N N N -2.284 51.720 87.015 2.870 0.061 -2.860 H81 I06 22 I06 H111 1H11 H 0 0 N N N 2.388 53.456 87.345 -1.617 -0.370 -4.902 H111 I06 23 I06 H121 1H12 H 0 0 N N N 0.716 54.600 85.886 0.407 -0.573 -6.288 H121 I06 24 I06 H15 H15 H 0 1 N N N 2.162 49.633 90.075 -2.328 0.402 -0.335 H15 I06 25 I06 HA1 1HA H 0 1 N N N 0.721 48.359 90.976 0.729 1.263 1.319 HA1 I06 26 I06 HA2 2HA H 0 1 N N N -0.937 48.493 90.794 -1.045 1.253 1.450 HA2 I06 27 I06 HB1 1HB H 0 1 N N N -0.046 46.341 89.724 -1.016 -1.217 1.656 HB1 I06 28 I06 HB2 2HB H 0 1 N N N -0.972 47.251 88.628 0.758 -1.207 1.525 HB2 I06 29 I06 HD11 1HD1 H 0 0 N N N 2.478 46.413 89.645 -2.120 -0.373 3.646 HD11 I06 30 I06 HD21 1HD2 H 0 0 N N N 0.039 48.349 86.674 2.132 -0.356 3.334 HD21 I06 31 I06 HE11 1HE1 H 0 0 N N N 4.481 46.774 88.244 -1.945 0.046 6.066 HE11 I06 32 I06 HE21 1HE2 H 0 0 N N N 2.042 48.730 85.249 2.308 0.068 5.754 HE21 I06 33 I06 HZ1 1HZ H 0 1 N N N 4.267 47.957 86.017 0.269 0.267 7.120 HZ1 I06 34 # 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 I06 C7 C8 DOUB Y N 1 I06 C7 C12 SING Y N 2 I06 C7 H71 SING N N 3 I06 C8 C9 SING Y N 4 I06 C8 H81 SING N N 5 I06 C9 C10 DOUB Y N 6 I06 C9 C13 SING Y N 7 I06 C10 C11 SING Y N 8 I06 C10 C16 SING Y N 9 I06 C11 C12 DOUB Y N 10 I06 C11 H111 SING N N 11 I06 C12 H121 SING N N 12 I06 C13 O13 DOUB N N 13 I06 C13 N14 SING Y N 14 I06 N14 N15 SING Y N 15 I06 N14 CA SING N N 16 I06 N15 C16 SING Y N 17 I06 N15 H15 SING N N 18 I06 C16 O16 DOUB N N 19 I06 CA CB SING N N 20 I06 CA HA1 SING N N 21 I06 CA HA2 SING N N 22 I06 CB CG SING N N 23 I06 CB HB1 SING N N 24 I06 CB HB2 SING N N 25 I06 CG CD1 DOUB Y N 26 I06 CG CD2 SING Y N 27 I06 CD1 CE1 SING Y N 28 I06 CD1 HD11 SING N N 29 I06 CD2 CE2 DOUB Y N 30 I06 CD2 HD21 SING N N 31 I06 CE1 CZ DOUB Y N 32 I06 CE1 HE11 SING N N 33 I06 CE2 CZ SING Y N 34 I06 CE2 HE21 SING N N 35 I06 CZ HZ1 SING N N 36 # 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 I06 SMILES ACDLabs 10.04 "O=C2c1c(cccc1)C(=O)N(N2)CCc3ccccc3" I06 SMILES_CANONICAL CACTVS 3.341 "O=C1NN(CCc2ccccc2)C(=O)c3ccccc13" I06 SMILES CACTVS 3.341 "O=C1NN(CCc2ccccc2)C(=O)c3ccccc13" I06 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCN2C(=O)c3ccccc3C(=O)N2" I06 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCN2C(=O)c3ccccc3C(=O)N2" I06 InChI InChI 1.03 "InChI=1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)" I06 InChIKey InChI 1.03 JSSVIGGKHIJEHO-UHFFFAOYSA-N # 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 I06 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(2-phenylethyl)-2,3-dihydrophthalazine-1,4-dione" I06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-phenethyl-2H-phthalazine-1,4-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I06 "Create component" 2000-02-01 RCSB I06 "Modify descriptor" 2011-06-04 RCSB #