data_ZFB # _chem_comp.id ZFB _chem_comp.name "(3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTANE-1-DIAZONIUM" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C18 H18 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2003-07-07 _chem_comp.pdbx_modified_date 2012-01-05 _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 324.354 _chem_comp.one_letter_code X _chem_comp.three_letter_code ZFB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PVJ _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 ZFB N1 N1 N 0 1 N N N 36.042 10.669 -12.968 0.657 -0.169 -0.391 N1 ZFB 1 ZFB C1 C1 C 0 1 N N N 35.754 11.392 -13.972 -0.342 -0.483 0.459 C1 ZFB 2 ZFB O1 O1 O 0 1 N N N 36.130 11.125 -15.072 -0.085 -0.903 1.569 O1 ZFB 3 ZFB O2 O2 O 0 1 N N N 34.789 12.588 -13.750 -1.623 -0.330 0.077 O2 ZFB 4 ZFB C2 C2 C 0 1 N N N 34.862 13.831 -12.885 -2.647 -0.688 1.043 C2 ZFB 5 ZFB C3 C3 C 0 1 Y N N 33.939 14.816 -12.748 -4.009 -0.452 0.443 C3 ZFB 6 ZFB C4 C4 C 0 1 Y N N 32.715 14.826 -13.483 -4.641 -1.465 -0.255 C4 ZFB 7 ZFB C5 C5 C 0 1 Y N N 31.721 15.956 -13.326 -5.890 -1.249 -0.805 C5 ZFB 8 ZFB C6 C6 C 0 1 Y N N 32.012 17.091 -12.382 -6.508 -0.021 -0.658 C6 ZFB 9 ZFB C7 C7 C 0 1 Y N N 33.274 17.051 -11.674 -5.876 0.991 0.041 C7 ZFB 10 ZFB C8 C8 C 0 1 Y N N 34.200 15.872 -11.889 -4.628 0.774 0.595 C8 ZFB 11 ZFB C9 C9 C 0 1 N N R 36.946 11.011 -11.980 2.052 -0.335 0.025 C9 ZFB 12 ZFB C10 C10 C 0 1 N N N 37.892 11.935 -12.290 2.483 -1.758 -0.221 C10 ZFB 13 ZFB O3 O3 O 0 1 N N N 38.343 12.496 -11.348 1.872 -2.448 -1.001 O3 ZFB 14 ZFB C11 C11 C 0 1 N N N 38.389 12.239 -13.480 3.678 -2.319 0.506 C11 ZFB 15 ZFB N2 N2 N 1 1 N N N ? ? ? 3.885 -3.677 0.106 N2 ZFB 16 ZFB N3 N3 N 0 1 N N N ? ? ? 4.034 -4.657 -0.184 N3 ZFB 17 ZFB C12 C12 C 0 1 N N N 36.173 11.139 -11.005 2.940 0.614 -0.781 C12 ZFB 18 ZFB C13 C13 C 0 1 Y N N 36.138 12.065 -9.861 2.590 2.040 -0.441 C13 ZFB 19 ZFB C14 C14 C 0 1 Y N N 36.376 13.499 -10.000 3.240 2.683 0.596 C14 ZFB 20 ZFB C15 C15 C 0 1 Y N N 36.377 14.373 -8.934 2.919 3.991 0.908 C15 ZFB 21 ZFB C16 C16 C 0 1 Y N N 36.127 13.870 -7.631 1.948 4.656 0.182 C16 ZFB 22 ZFB C17 C17 C 0 1 Y N N 35.874 12.491 -7.413 1.299 4.013 -0.855 C17 ZFB 23 ZFB C18 C18 C 0 1 Y N N 35.885 11.604 -8.531 1.623 2.707 -1.170 C18 ZFB 24 ZFB HN1 HN1 H 0 1 N N N 35.580 9.786 -12.886 0.451 0.163 -1.279 HN1 ZFB 25 ZFB H21 1H2 H 0 1 N N N 34.967 13.431 -11.866 -2.543 -1.740 1.309 H21 ZFB 26 ZFB H22 2H2 H 0 1 N N N 35.631 14.387 -13.441 -2.532 -0.074 1.937 H22 ZFB 27 ZFB H4 H4 H 0 1 N N N 32.495 14.015 -14.161 -4.158 -2.424 -0.370 H4 ZFB 28 ZFB H5 H5 H 0 1 N N N 30.801 15.948 -13.892 -6.384 -2.039 -1.351 H5 ZFB 29 ZFB H6 H6 H 0 1 N N N 31.310 17.900 -12.239 -7.484 0.148 -1.088 H6 ZFB 30 ZFB H7 H7 H 0 1 N N N 33.551 17.850 -11.002 -6.358 1.951 0.156 H7 ZFB 31 ZFB H8 H8 H 0 1 N N N 35.127 15.853 -11.335 -4.136 1.563 1.144 H8 ZFB 32 ZFB H9 H9 H 0 1 N N N 37.735 10.278 -11.756 2.144 -0.106 1.087 H9 ZFB 33 ZFB H111 1H11 H 0 0 N N N 38.862 13.088 -13.996 4.562 -1.730 0.262 H111 ZFB 34 ZFB H112 2H11 H 0 0 N N N 39.195 11.998 -14.189 3.500 -2.280 1.581 H112 ZFB 35 ZFB H121 1H12 H 0 0 N N N 35.210 11.340 -11.497 3.986 0.429 -0.536 H121 ZFB 36 ZFB H122 2H12 H 0 0 N N N 36.522 10.258 -10.447 2.781 0.445 -1.846 H122 ZFB 37 ZFB H14 H14 H 0 1 N N N 36.561 13.895 -10.988 3.998 2.164 1.163 H14 ZFB 38 ZFB H15 H15 H 0 1 N N N 36.565 15.425 -9.088 3.426 4.493 1.718 H15 ZFB 39 ZFB H16 H16 H 0 1 N N N 36.129 14.548 -6.791 1.696 5.678 0.426 H16 ZFB 40 ZFB H17 H17 H 0 1 N N N 35.677 12.119 -6.418 0.540 4.533 -1.422 H17 ZFB 41 ZFB H18 H18 H 0 1 N N N 35.697 10.553 -8.368 1.119 2.206 -1.983 H18 ZFB 42 # 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 ZFB N1 C1 SING N N 1 ZFB N1 C9 SING N N 2 ZFB N1 HN1 SING N N 3 ZFB C1 O1 DOUB N N 4 ZFB C1 O2 SING N N 5 ZFB O2 C2 SING N N 6 ZFB C2 C3 SING N N 7 ZFB C2 H21 SING N N 8 ZFB C2 H22 SING N N 9 ZFB C3 C4 DOUB Y N 10 ZFB C3 C8 SING Y N 11 ZFB C4 C5 SING Y N 12 ZFB C4 H4 SING N N 13 ZFB C5 C6 DOUB Y N 14 ZFB C5 H5 SING N N 15 ZFB C6 C7 SING Y N 16 ZFB C6 H6 SING N N 17 ZFB C7 C8 DOUB Y N 18 ZFB C7 H7 SING N N 19 ZFB C8 H8 SING N N 20 ZFB C9 C10 SING N N 21 ZFB C9 C12 SING N N 22 ZFB C9 H9 SING N N 23 ZFB C10 O3 DOUB N N 24 ZFB C10 C11 SING N N 25 ZFB C11 N2 SING N N 26 ZFB C11 H111 SING N N 27 ZFB C11 H112 SING N N 28 ZFB N2 N3 TRIP N N 29 ZFB C12 C13 SING N N 30 ZFB C12 H121 SING N N 31 ZFB C12 H122 SING N N 32 ZFB C13 C14 DOUB Y N 33 ZFB C13 C18 SING Y N 34 ZFB C14 C15 SING Y N 35 ZFB C14 H14 SING N N 36 ZFB C15 C16 DOUB Y N 37 ZFB C15 H15 SING N N 38 ZFB C16 C17 SING Y N 39 ZFB C16 H16 SING N N 40 ZFB C17 C18 DOUB Y N 41 ZFB C17 H17 SING N N 42 ZFB C18 H18 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 ZFB SMILES ACDLabs 10.04 "N#[N+]CC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2" ZFB InChI InChI 1.03 "InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1" ZFB InChIKey InChI 1.03 VLIGBVLLNSWVMI-MRXNPFEDSA-O ZFB SMILES_CANONICAL CACTVS 3.385 "O=C(N[C@H](Cc1ccccc1)C(=O)C[N+]#N)OCc2ccccc2" ZFB SMILES CACTVS 3.385 "O=C(N[CH](Cc1ccccc1)C(=O)C[N+]#N)OCc2ccccc2" ZFB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)C[C@H](C(=O)C[N+]#N)NC(=O)OCc2ccccc2" ZFB SMILES "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)CC(C(=O)C[N+]#N)NC(=O)OCc2ccccc2" # 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 ZFB "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium" ZFB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-2-oxo-4-phenyl-3-phenylmethoxycarbonylamino-butane-1-diazonium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZFB "Create component" 2003-07-07 PDBJ ZFB "Modify descriptor" 2011-06-04 RCSB ZFB "Modify descriptor" 2012-01-05 RCSB ZFB "Modify coordinates" 2012-01-05 RCSB #