data_555 # _chem_comp.id 555 _chem_comp.name "4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-14 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 263.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 555 _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 ? _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 555 C1 C1 C 0 1 Y N N 31.030 39.493 36.775 0.350 -1.027 0.039 C1 555 1 555 C2 C2 C 0 1 Y N N 29.819 39.644 37.449 -0.497 -2.034 0.494 C2 555 2 555 C3 C3 C 0 1 Y N N 29.395 38.650 38.329 -0.048 -3.354 0.545 C3 555 3 555 C4 C4 C 0 1 Y N N 30.172 37.427 38.594 1.256 -3.684 0.140 C4 555 4 555 C5 C5 C 0 1 Y N N 31.461 37.283 37.873 2.117 -2.660 -0.322 C5 555 5 555 C6 C6 C 0 1 Y N N 31.824 38.353 36.979 1.648 -1.337 -0.367 C6 555 6 555 C7 C7 C 0 1 Y N N 32.276 36.086 38.107 3.421 -2.990 -0.727 C7 555 7 555 C8 C8 C 0 1 Y N N 31.829 35.079 39.011 3.869 -4.310 -0.676 C8 555 8 555 C9 C9 C 0 1 Y N N 30.595 35.208 39.685 3.023 -5.317 -0.221 C9 555 9 555 C10 C10 C 0 1 Y N N 29.734 36.348 39.515 1.724 -5.007 0.185 C10 555 10 555 C11 C11 C 0 1 Y N N 28.438 36.305 40.322 0.899 -6.110 0.649 C11 555 11 555 C12 C12 C 0 1 Y N N 28.491 36.142 41.751 0.903 -6.454 1.997 C12 555 12 555 C13 C13 C 0 1 Y N N 27.305 36.080 42.517 0.111 -7.512 2.444 C13 555 13 555 C14 C14 C 0 1 Y N N 26.045 36.180 41.878 -0.681 -8.221 1.540 C14 555 14 555 C15 C15 C 0 1 Y N N 25.946 36.342 40.478 -0.680 -7.871 0.190 C15 555 15 555 C16 C16 C 0 1 Y N N 27.120 36.394 39.703 0.111 -6.813 -0.257 C16 555 16 555 O1 O1 O 0 1 N N N 24.893 36.111 42.591 -1.453 -9.253 1.975 O1 555 17 555 C17 C17 C 0 1 N N N 33.592 35.811 37.430 4.366 -1.990 -1.215 C17 555 18 555 N1 N1 N 0 1 N N N 34.401 36.732 36.995 5.295 -2.265 -2.081 N1 555 19 555 O2 O2 O 0 1 N N N 35.523 36.134 36.408 6.032 -1.108 -2.344 O2 555 20 555 H1 H1 H 0 1 N N N 31.360 40.260 36.090 -0.000 0.000 -0.000 H1 555 21 555 H2 H2 H 0 1 N N N 29.214 40.525 37.290 -1.507 -1.792 0.809 H2 555 22 555 H3 H3 H 0 1 N N N 28.453 38.783 38.840 -0.744 -4.108 0.907 H3 555 23 555 H6 H6 H 0 1 N N N 32.755 38.274 36.438 2.278 -0.522 -0.715 H6 555 24 555 H8 H8 H 0 1 N N N 32.442 34.206 39.183 4.879 -4.566 -0.989 H8 555 25 555 H9 H9 H 0 1 N N N 30.285 34.420 40.355 3.392 -6.340 -0.189 H9 555 26 555 H12 H12 H 0 1 N N N 29.449 36.066 42.244 1.515 -5.912 2.714 H12 555 27 555 H13 H13 H 0 1 N N N 27.359 35.956 43.589 0.115 -7.781 3.497 H13 555 28 555 H15 H15 H 0 1 N N N 24.978 36.425 40.006 -1.295 -8.420 -0.519 H15 555 29 555 H16 H16 H 0 1 N N N 27.044 36.502 38.631 0.101 -6.554 -1.313 H16 555 30 555 HO1 HO1 H 0 1 N N N 25.095 36.095 43.519 -0.895 -9.973 2.309 HO1 555 31 555 H17 H17 H 0 1 N N N 33.884 34.780 37.296 4.270 -0.957 -0.816 H17 555 32 555 HO2 HO2 H 0 1 N N N 35.362 35.999 35.482 6.685 -1.434 -2.987 HO2 555 33 # 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 555 C1 C6 DOUB Y N 1 555 C1 C2 SING Y N 2 555 C1 H1 SING N N 3 555 C2 C3 DOUB Y N 4 555 C2 H2 SING N N 5 555 C3 C4 SING Y N 6 555 C3 H3 SING N N 7 555 C4 C5 SING Y N 8 555 C4 C10 DOUB Y N 9 555 C5 C6 SING Y N 10 555 C5 C7 DOUB Y N 11 555 C6 H6 SING N N 12 555 C7 C17 SING N N 13 555 C7 C8 SING Y N 14 555 C8 C9 DOUB Y N 15 555 C8 H8 SING N N 16 555 C9 C10 SING Y N 17 555 C9 H9 SING N N 18 555 C10 C11 SING Y N 19 555 C11 C16 DOUB Y N 20 555 C11 C12 SING Y N 21 555 C12 C13 DOUB Y N 22 555 C12 H12 SING N N 23 555 C13 C14 SING Y N 24 555 C13 H13 SING N N 25 555 C14 C15 DOUB Y N 26 555 C14 O1 SING N N 27 555 C15 C16 SING Y N 28 555 C15 H15 SING N N 29 555 C16 H16 SING N N 30 555 O1 HO1 SING N N 31 555 C17 N1 DOUB N E 32 555 C17 H17 SING N N 33 555 N1 O2 SING N N 34 555 O2 HO2 SING N N 35 # 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 555 SMILES ACDLabs 10.04 "Oc3ccc(c1ccc(\C=N\O)c2c1cccc2)cc3" 555 SMILES_CANONICAL CACTVS 3.341 "O/N=C/c1ccc(c2ccc(O)cc2)c3ccccc13" 555 SMILES CACTVS 3.341 "ON=Cc1ccc(c2ccc(O)cc2)c3ccccc13" 555 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2c3ccc(cc3)O)\C=N\O" 555 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2c3ccc(cc3)O)C=NO" 555 InChI InChI 1.03 "InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+" 555 InChIKey InChI 1.03 VYQQTWUZKPWPRL-WOJGMQOQSA-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 555 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(4-hydroxyphenyl)naphthalene-1-carbaldehyde oxime" 555 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[4-[(E)-hydroxyiminomethyl]naphthalen-1-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 555 "Create component" 2006-11-14 RCSB 555 "Modify aromatic_flag" 2011-06-04 RCSB 555 "Modify descriptor" 2011-06-04 RCSB #