data_JZI # _chem_comp.id JZI _chem_comp.name "(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-28 _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 345.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZI _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 3JYJ _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 JZI C1 C1 C 0 1 N N N 15.184 4.559 0.884 4.104 -0.239 -0.249 C1 JZI 1 JZI C2 C2 C 0 1 Y N N 15.066 5.745 1.748 4.517 1.164 -0.040 C2 JZI 2 JZI C3 C3 C 0 1 Y N N 15.889 5.899 2.859 5.830 1.462 0.326 C3 JZI 3 JZI C4 C4 C 0 1 Y N N 15.742 7.035 3.645 6.209 2.774 0.520 C4 JZI 4 JZI C5 C5 C 0 1 Y N N 14.817 8.015 3.367 5.290 3.795 0.351 C5 JZI 5 JZI C6 C6 C 0 1 Y N N 13.994 7.869 2.261 3.987 3.507 -0.013 C6 JZI 6 JZI C7 C7 C 0 1 Y N N 14.130 6.744 1.474 3.597 2.199 -0.214 C7 JZI 7 JZI C8 C8 C 0 1 N N R 14.823 1.224 0.633 1.227 -2.263 0.073 C8 JZI 8 JZI C9 C9 C 0 1 N N N 15.910 2.276 0.319 2.436 -1.950 -0.811 C9 JZI 9 JZI C10 C10 C 0 1 N N N 15.017 0.123 -0.390 0.882 -3.726 -0.047 C10 JZI 10 JZI O11 O11 O 0 1 N N N 14.133 0.075 -1.400 -0.206 -4.058 -0.451 O11 JZI 11 JZI O12 O12 O 0 1 N N N 15.934 -0.647 -0.279 1.785 -4.658 0.295 O12 JZI 12 JZI C13 C13 C 0 1 N N N 15.816 3.449 1.251 2.856 -0.518 -0.598 C13 JZI 13 JZI C14 C14 C 0 1 Y N N 7.900 3.959 -2.142 -6.245 1.802 1.008 C14 JZI 14 JZI C15 C15 C 0 1 Y N N 7.374 4.860 -1.211 -6.298 2.259 -0.308 C15 JZI 15 JZI C16 C16 C 0 1 Y N N 7.961 5.078 0.002 -5.305 1.965 -1.192 C16 JZI 16 JZI C17 C17 C 0 1 Y N N 9.040 3.262 -1.855 -5.200 1.049 1.446 C17 JZI 17 JZI C18 C18 C 0 1 Y N N 9.684 3.453 -0.618 -4.156 0.725 0.561 C18 JZI 18 JZI C19 C19 C 0 1 Y N N 9.136 4.372 0.322 -4.209 1.190 -0.777 C19 JZI 19 JZI C20 C20 C 0 1 Y N N 9.778 4.564 1.563 -3.168 0.871 -1.668 C20 JZI 20 JZI C21 C21 C 0 1 Y N N 10.912 3.875 1.853 -2.119 0.121 -1.245 C21 JZI 21 JZI C22 C22 C 0 1 Y N N 11.469 2.958 0.932 -2.054 -0.347 0.080 C22 JZI 22 JZI C23 C23 C 0 1 Y N N 10.857 2.746 -0.298 -3.064 -0.049 0.981 C23 JZI 23 JZI C24 C24 C 0 1 N N N 12.711 2.242 1.300 -0.901 -1.162 0.515 C24 JZI 24 JZI N25 N25 N 0 1 N N N 13.548 1.886 0.297 0.084 -1.455 -0.357 N25 JZI 25 JZI O26 O26 O 0 1 N N N 13.085 2.050 2.437 -0.841 -1.568 1.659 O26 JZI 26 JZI H1 H1 H 0 1 N N N 14.734 4.593 -0.097 4.821 -1.037 -0.123 H1 JZI 27 JZI H3 H3 H 0 1 N N N 16.627 5.150 3.106 6.548 0.666 0.459 H3 JZI 28 JZI H4 H4 H 0 1 N N N 16.379 7.154 4.509 7.225 3.006 0.804 H4 JZI 29 JZI H5 H5 H 0 1 N N N 14.733 8.885 4.001 5.592 4.820 0.504 H5 JZI 30 JZI H6 H6 H 0 1 N N N 13.259 8.623 2.020 3.274 4.308 -0.143 H6 JZI 31 JZI H7 H7 H 0 1 N N N 13.488 6.632 0.613 2.580 1.975 -0.502 H7 JZI 32 JZI H8 H8 H 0 1 N N N 14.853 0.848 1.666 1.466 -2.031 1.111 H8 JZI 33 JZI H9 H9 H 0 1 N N N 16.900 1.810 0.432 3.260 -2.614 -0.549 H9 JZI 34 JZI H9A H9A H 0 1 N N N 15.775 2.630 -0.714 2.168 -2.098 -1.857 H9A JZI 35 JZI HO12 HO12 H 0 0 N N N 15.919 -1.264 -1.001 1.518 -5.583 0.201 HO12 JZI 36 JZI H13 H13 H 0 1 N N N 16.267 3.390 2.231 2.141 0.280 -0.729 H13 JZI 37 JZI H14 H14 H 0 1 N N N 7.404 3.814 -3.090 -7.044 2.053 1.690 H14 JZI 38 JZI H15 H15 H 0 1 N N N 6.473 5.401 -1.460 -7.138 2.855 -0.631 H15 JZI 39 JZI H16 H16 H 0 1 N N N 7.532 5.779 0.703 -5.360 2.327 -2.208 H16 JZI 40 JZI H17 H17 H 0 1 N N N 9.446 2.567 -2.575 -5.173 0.701 2.469 H17 JZI 41 JZI H20 H20 H 0 1 N N N 9.368 5.258 2.282 -3.204 1.223 -2.688 H20 JZI 42 JZI H21 H21 H 0 1 N N N 11.397 4.030 2.805 -1.324 -0.121 -1.934 H21 JZI 43 JZI H23 H23 H 0 1 N N N 11.279 2.044 -1.002 -3.011 -0.410 1.997 H23 JZI 44 JZI HN25 HN25 H 0 0 N N N 13.306 2.069 -0.656 0.036 -1.131 -1.270 HN25 JZI 45 # 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 JZI C1 C13 DOUB N E 1 JZI C1 C2 SING N N 2 JZI C1 H1 SING N N 3 JZI C7 C2 DOUB Y N 4 JZI C2 C3 SING Y N 5 JZI C3 C4 DOUB Y N 6 JZI C3 H3 SING N N 7 JZI C5 C4 SING Y N 8 JZI C4 H4 SING N N 9 JZI C6 C5 DOUB Y N 10 JZI C5 H5 SING N N 11 JZI C7 C6 SING Y N 12 JZI C6 H6 SING N N 13 JZI C7 H7 SING N N 14 JZI C10 C8 SING N N 15 JZI N25 C8 SING N N 16 JZI C9 C8 SING N N 17 JZI C8 H8 SING N N 18 JZI C9 C13 SING N N 19 JZI C9 H9 SING N N 20 JZI C9 H9A SING N N 21 JZI O11 C10 DOUB N N 22 JZI C10 O12 SING N N 23 JZI O12 HO12 SING N N 24 JZI C13 H13 SING N N 25 JZI C14 C17 DOUB Y N 26 JZI C14 C15 SING Y N 27 JZI C14 H14 SING N N 28 JZI C15 C16 DOUB Y N 29 JZI C15 H15 SING N N 30 JZI C16 C19 SING Y N 31 JZI C16 H16 SING N N 32 JZI C17 C18 SING Y N 33 JZI C17 H17 SING N N 34 JZI C18 C23 DOUB Y N 35 JZI C18 C19 SING Y N 36 JZI C19 C20 DOUB Y N 37 JZI C20 C21 SING Y N 38 JZI C20 H20 SING N N 39 JZI C22 C21 DOUB Y N 40 JZI C21 H21 SING N N 41 JZI C23 C22 SING Y N 42 JZI C22 C24 SING N N 43 JZI C23 H23 SING N N 44 JZI N25 C24 SING N N 45 JZI C24 O26 DOUB N N 46 JZI N25 HN25 SING N N 47 # 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 JZI SMILES ACDLabs 11.02 "O=C(O)C(NC(=O)c2ccc1c(cccc1)c2)C\C=C\c3ccccc3" JZI SMILES_CANONICAL CACTVS 3.352 "OC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)c2ccc3ccccc3c2" JZI SMILES CACTVS 3.352 "OC(=O)[CH](CC=Cc1ccccc1)NC(=O)c2ccc3ccccc3c2" JZI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)/C=C/C[C@H](C(=O)O)NC(=O)c2ccc3ccccc3c2" JZI SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C=CCC(C(=O)O)NC(=O)c2ccc3ccccc3c2" JZI InChI InChI 1.03 "InChI=1S/C22H19NO3/c24-21(19-14-13-17-10-4-5-11-18(17)15-19)23-20(22(25)26)12-6-9-16-7-2-1-3-8-16/h1-11,13-15,20H,12H2,(H,23,24)(H,25,26)/b9-6+/t20-/m1/s1" JZI InChIKey InChI 1.03 OOTIJYFZZMIZHN-AQDCRGGLSA-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 JZI "SYSTEMATIC NAME" ACDLabs 11.02 "(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid" JZI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(E,2R)-2-(naphthalen-2-ylcarbonylamino)-5-phenyl-pent-4-enoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZI "Create component" 2009-09-28 RCSB JZI "Modify aromatic_flag" 2011-06-04 RCSB JZI "Modify descriptor" 2011-06-04 RCSB #