data_7SP # _chem_comp.id 7SP _chem_comp.name "(2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-11 _chem_comp.pdbx_modified_date 2012-07-27 _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 319.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7SP _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 3T7P _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 7SP C1 C1 C 0 1 Y N N -2.702 2.088 11.989 5.378 -0.083 -1.956 C1 7SP 1 7SP C2 C2 C 0 1 Y N N -1.690 1.180 12.234 5.694 -1.417 -1.777 C2 7SP 2 7SP C3 C3 C 0 1 Y N N -0.488 1.275 11.528 5.309 -2.070 -0.621 C3 7SP 3 7SP C4 C4 C 0 1 Y N N -0.313 2.282 10.582 4.608 -1.388 0.357 C4 7SP 4 7SP C5 C5 C 0 1 Y N N -1.326 3.189 10.324 4.293 -0.054 0.178 C5 7SP 5 7SP C6 C6 C 0 1 Y N N -2.528 3.093 11.042 4.683 0.600 -0.975 C6 7SP 6 7SP C7 C7 C 0 1 N N R -1.126 4.282 9.305 3.529 0.688 1.244 C7 7SP 7 7SP C8 C8 C 0 1 N N N -0.967 5.564 10.062 2.076 0.774 0.852 C8 7SP 8 7SP O9 O9 O 0 1 N N N -1.921 6.322 10.210 1.640 1.793 0.359 O9 7SP 9 7SP N10 N10 N 0 1 N N N 0.310 5.888 10.644 1.261 -0.281 1.051 N10 7SP 10 7SP N11 N11 N 0 1 N N N 0.457 7.042 11.346 -0.090 -0.202 0.687 N11 7SP 11 7SP C12 C12 C 0 1 N N N 1.731 7.056 12.030 -0.875 -1.219 0.879 C12 7SP 12 7SP C13 C13 C 0 1 Y N N 2.080 8.274 12.832 -2.293 -1.136 0.497 C13 7SP 13 7SP C14 C14 C 0 1 Y N N 1.624 9.517 12.435 -3.117 -2.250 0.592 C14 7SP 14 7SP C15 C15 C 0 1 Y N N 1.937 10.659 13.163 -4.454 -2.174 0.233 C15 7SP 15 7SP C16 C16 C 0 1 Y N N 2.717 10.553 14.307 -5.012 -1.002 -0.227 C16 7SP 16 7SP C17 C17 C 0 1 Y N N 3.175 9.311 14.713 -4.228 0.164 -0.346 C17 7SP 17 7SP C18 C18 C 0 1 Y N N 2.863 8.160 13.982 -2.861 0.123 0.017 C18 7SP 18 7SP C19 C19 C 0 1 Y N N 3.344 6.939 14.429 -2.080 1.280 -0.095 C19 7SP 19 7SP C20 C20 C 0 1 Y N N 4.125 6.852 15.579 -2.648 2.434 -0.547 C20 7SP 20 7SP C21 C21 C 0 1 Y N N 4.428 7.996 16.294 -3.994 2.479 -0.900 C21 7SP 21 7SP C22 C22 C 0 1 Y N N 3.956 9.218 15.864 -4.778 1.369 -0.814 C22 7SP 22 7SP O23 O23 O 0 1 N N N 3.031 11.675 15.033 -6.325 -0.969 -0.568 O23 7SP 23 7SP N24 N24 N 0 1 N N N -2.264 4.390 8.421 4.078 2.043 1.386 N24 7SP 24 7SP H1 H1 H 0 1 N N N -3.632 2.018 12.534 5.679 0.426 -2.859 H1 7SP 25 7SP H2 H2 H 0 1 N N N -1.827 0.400 12.968 6.241 -1.950 -2.541 H2 7SP 26 7SP H3 H3 H 0 1 N N N 0.306 0.567 11.716 5.555 -3.112 -0.481 H3 7SP 27 7SP H4 H4 H 0 1 N N N 0.621 2.356 10.045 4.307 -1.898 1.260 H4 7SP 28 7SP H6 H6 H 0 1 N N N -3.322 3.802 10.859 4.437 1.642 -1.115 H6 7SP 29 7SP H7 H7 H 0 1 N N N -0.244 4.059 8.687 3.619 0.158 2.192 H7 7SP 30 7SP HN10 HN10 H 0 0 N N N 1.085 5.266 10.532 1.610 -1.096 1.446 HN10 7SP 31 7SP H12 H12 H 0 1 N N N 2.408 6.217 11.965 -0.487 -2.126 1.319 H12 7SP 32 7SP H14 H14 H 0 1 N N N 1.016 9.602 11.547 -2.712 -3.186 0.949 H14 7SP 33 7SP H15 H15 H 0 1 N N N 1.575 11.624 12.840 -5.073 -3.055 0.316 H15 7SP 34 7SP H19 H19 H 0 1 N N N 3.109 6.041 13.877 -1.035 1.259 0.176 H19 7SP 35 7SP H20 H20 H 0 1 N N N 4.493 5.893 15.912 -2.045 3.326 -0.633 H20 7SP 36 7SP H21 H21 H 0 1 N N N 5.033 7.933 17.187 -4.421 3.405 -1.255 H21 7SP 37 7SP H22 H22 H 0 1 N N N 4.193 10.111 16.424 -5.821 1.418 -1.091 H22 7SP 38 7SP HO23 HO23 H 0 0 N N N 3.566 11.431 15.779 -6.916 -0.734 0.161 HO23 7SP 39 7SP HN24 HN24 H 0 0 N N N -2.103 5.121 7.758 4.006 2.556 0.519 HN24 7SP 40 7SP HN2A HN2A H 0 0 N N N -2.394 3.524 7.938 3.625 2.540 2.138 HN2A 7SP 41 # 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 7SP C6 C1 DOUB Y N 1 7SP C1 C2 SING Y N 2 7SP C1 H1 SING N N 3 7SP C3 C2 DOUB Y N 4 7SP C2 H2 SING N N 5 7SP C4 C3 SING Y N 6 7SP C3 H3 SING N N 7 7SP C5 C4 DOUB Y N 8 7SP C4 H4 SING N N 9 7SP C7 C5 SING N N 10 7SP C5 C6 SING Y N 11 7SP C6 H6 SING N N 12 7SP N24 C7 SING N N 13 7SP C7 C8 SING N N 14 7SP C7 H7 SING N N 15 7SP C8 O9 DOUB N N 16 7SP C8 N10 SING N N 17 7SP N10 N11 SING N N 18 7SP N10 HN10 SING N N 19 7SP N11 C12 DOUB N E 20 7SP C12 C13 SING N N 21 7SP C12 H12 SING N N 22 7SP C14 C13 DOUB Y N 23 7SP C13 C18 SING Y N 24 7SP C14 C15 SING Y N 25 7SP C14 H14 SING N N 26 7SP C15 C16 DOUB Y N 27 7SP C15 H15 SING N N 28 7SP C16 C17 SING Y N 29 7SP C16 O23 SING N N 30 7SP C18 C17 DOUB Y N 31 7SP C17 C22 SING Y N 32 7SP C18 C19 SING Y N 33 7SP C19 C20 DOUB Y N 34 7SP C19 H19 SING N N 35 7SP C20 C21 SING Y N 36 7SP C20 H20 SING N N 37 7SP C22 C21 DOUB Y N 38 7SP C21 H21 SING N N 39 7SP C22 H22 SING N N 40 7SP O23 HO23 SING N N 41 7SP N24 HN24 SING N N 42 7SP N24 HN2A SING N N 43 # 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 7SP SMILES ACDLabs 12.01 "O=C(N\N=C\c2c1ccccc1c(O)cc2)C(c3ccccc3)N" 7SP InChI InChI 1.03 "InChI=1S/C19H17N3O2/c20-18(13-6-2-1-3-7-13)19(24)22-21-12-14-10-11-17(23)16-9-5-4-8-15(14)16/h1-12,18,23H,20H2,(H,22,24)/b21-12+/t18-/m1/s1" 7SP InChIKey InChI 1.03 WWYPXPWOVWOANL-AGKWGAAGSA-N 7SP SMILES_CANONICAL CACTVS 3.370 "N[C@@H](C(=O)N\N=C\c1ccc(O)c2ccccc12)c3ccccc3" 7SP SMILES CACTVS 3.370 "N[CH](C(=O)NN=Cc1ccc(O)c2ccccc12)c3ccccc3" 7SP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)[C@H](C(=O)N/N=C/c2ccc(c3c2cccc3)O)N" 7SP SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C(C(=O)NN=Cc2ccc(c3c2cccc3)O)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 7SP "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide" 7SP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-azanyl-N-[(E)-(4-oxidanylnaphthalen-1-yl)methylideneamino]-2-phenyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7SP "Create component" 2011-08-11 RCSB #