data_BZY # _chem_comp.id BZY _chem_comp.name "(2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-23 _chem_comp.pdbx_modified_date 2014-12-19 _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 397.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZY _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 4MTB _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 BZY C1 C1 C 0 1 Y N N -9.885 20.713 -3.473 -4.925 -0.218 0.926 C1 BZY 1 BZY C2 C2 C 0 1 N N N -10.300 21.743 -4.505 -3.560 0.021 1.518 C2 BZY 2 BZY N3 N3 N 0 1 N N N -11.528 22.402 -4.087 -2.613 0.341 0.447 N3 BZY 3 BZY C4 C4 C 0 1 N N N -11.511 23.648 -3.567 -1.323 0.595 0.742 C4 BZY 4 BZY C5 C5 C 0 1 N N S -12.851 24.221 -3.156 -0.348 0.924 -0.359 C5 BZY 5 BZY N6 N6 N 0 1 N N N -12.770 24.976 -1.906 0.979 1.156 0.216 N6 BZY 6 BZY C7 C7 C 0 1 N N N -12.319 24.392 -0.800 1.870 1.928 -0.437 C7 BZY 7 BZY C8 C8 C 0 1 N N R -12.360 25.239 0.430 3.236 2.167 0.155 C8 BZY 8 BZY C9 C9 C 0 1 N N N -13.652 24.968 1.222 4.132 0.960 -0.127 C9 BZY 9 BZY C10 C10 C 0 1 N N N -14.957 25.361 0.468 5.477 1.147 0.579 C10 BZY 10 BZY N11 N11 N 0 1 N N N -11.169 25.057 1.296 3.828 3.368 -0.449 N11 BZY 11 BZY O12 O12 O 0 1 N N N -11.930 23.236 -0.787 1.574 2.430 -1.500 O12 BZY 12 BZY C13 C13 C 0 1 N N N -13.370 25.133 -4.282 -0.279 -0.244 -1.345 C13 BZY 13 BZY O14 O14 O 0 1 N N N -10.497 24.322 -3.467 -0.946 0.558 1.894 O14 BZY 14 BZY C15 C15 C 0 1 Y N N -9.653 19.391 -3.881 -5.804 0.840 0.771 C15 BZY 15 BZY C16 C16 C 0 1 Y N N -9.282 18.417 -2.949 -7.053 0.628 0.225 C16 BZY 16 BZY C17 C17 C 0 1 Y N N -9.118 18.785 -1.613 -7.429 -0.655 -0.172 C17 BZY 17 BZY C18 C18 C 0 1 N N N -8.730 17.725 -0.626 -8.768 -0.889 -0.760 C18 BZY 18 BZY N19 N19 N 0 1 N N N -8.036 18.025 0.412 -9.137 -2.157 -1.151 N19 BZY 19 BZY N20 N20 N 0 1 N N N -9.152 16.470 -0.838 -9.597 0.105 -0.907 N20 BZY 20 BZY C21 C21 C 0 1 Y N N -9.331 20.104 -1.206 -6.539 -1.717 -0.014 C21 BZY 21 BZY C22 C22 C 0 1 Y N N -9.724 21.066 -2.126 -5.293 -1.493 0.534 C22 BZY 22 BZY C23 C23 C 0 1 Y N N -16.174 25.213 1.380 6.360 -0.042 0.302 C23 BZY 23 BZY C24 C24 C 0 1 Y N N -16.624 26.308 2.121 6.326 -1.138 1.144 C24 BZY 24 BZY C25 C25 C 0 1 Y N N -17.698 26.171 2.997 7.134 -2.230 0.891 C25 BZY 25 BZY C26 C26 C 0 1 Y N N -18.358 24.936 3.095 7.980 -2.225 -0.208 C26 BZY 26 BZY O27 O27 O 0 1 N N N -19.436 24.806 3.960 8.776 -3.298 -0.459 O27 BZY 27 BZY C28 C28 C 0 1 Y N N -17.925 23.834 2.352 8.012 -1.124 -1.052 C28 BZY 28 BZY C29 C29 C 0 1 Y N N -16.833 23.989 1.499 7.198 -0.038 -0.798 C29 BZY 29 BZY H1 H1 H 0 1 N N N -10.466 21.244 -5.471 -3.609 0.853 2.220 H1 BZY 30 BZY H2 H2 H 0 1 N N N -9.503 22.493 -4.612 -3.229 -0.876 2.040 H2 BZY 31 BZY H3 H3 H 0 1 N N N -12.400 21.923 -4.187 -2.915 0.371 -0.475 H3 BZY 32 BZY H4 H4 H 0 1 N N N -13.562 23.391 -3.031 -0.680 1.821 -0.882 H4 BZY 33 BZY H5 H5 H 0 1 N N N -13.055 25.934 -1.883 1.216 0.754 1.066 H5 BZY 34 BZY H6 H6 H 0 1 N N N -12.388 26.292 0.112 3.145 2.309 1.232 H6 BZY 35 BZY H7 H7 H 0 1 N N N -13.697 23.893 1.452 3.650 0.055 0.244 H7 BZY 36 BZY H8 H8 H 0 1 N N N -13.609 25.542 2.159 4.295 0.871 -1.201 H8 BZY 37 BZY H9 H9 H 0 1 N N N -14.881 26.407 0.135 5.958 2.052 0.209 H9 BZY 38 BZY H10 H10 H 0 1 N N N -15.080 24.706 -0.407 5.314 1.236 1.653 H10 BZY 39 BZY H11 H11 H 0 1 N N N -11.249 25.645 2.101 4.716 3.587 -0.023 H11 BZY 40 BZY H12 H12 H 0 1 N N N -11.110 24.102 1.586 3.922 3.262 -1.448 H12 BZY 41 BZY H14 H14 H 0 1 N N N -14.344 25.555 -3.993 -1.267 -0.417 -1.773 H14 BZY 42 BZY H15 H15 H 0 1 N N N -12.653 25.950 -4.452 0.425 -0.006 -2.142 H15 BZY 43 BZY H16 H16 H 0 1 N N N -13.484 24.546 -5.206 0.052 -1.142 -0.823 H16 BZY 44 BZY H17 H17 H 0 1 N N N -9.762 19.124 -4.922 -5.512 1.832 1.079 H17 BZY 45 BZY H18 H18 H 0 1 N N N -9.125 17.394 -3.259 -7.739 1.454 0.105 H18 BZY 46 BZY H19 H19 H 0 1 N N N -7.802 17.317 1.079 -8.520 -2.897 -1.042 H19 BZY 47 BZY H20 H20 H 0 1 N N N -7.730 18.966 0.554 -10.014 -2.310 -1.536 H20 BZY 48 BZY H21 H21 H 0 1 N N N -8.861 15.849 -0.110 -10.474 -0.048 -1.292 H21 BZY 49 BZY H22 H22 H 0 1 N N N -9.189 20.377 -0.171 -6.825 -2.713 -0.319 H22 BZY 50 BZY H23 H23 H 0 1 N N N -9.905 22.081 -1.806 -4.601 -2.313 0.652 H23 BZY 51 BZY H24 H24 H 0 1 N N N -16.137 27.266 2.014 5.667 -1.141 2.000 H24 BZY 52 BZY H25 H25 H 0 1 N N N -18.021 27.009 3.597 7.108 -3.086 1.550 H25 BZY 53 BZY H26 H26 H 0 1 N N N -19.603 25.639 4.386 8.368 -3.967 -1.024 H26 BZY 54 BZY H27 H27 H 0 1 N N N -18.426 22.881 2.437 8.670 -1.118 -1.908 H27 BZY 55 BZY H28 H28 H 0 1 N N N -16.490 23.145 0.919 7.219 0.818 -1.456 H28 BZY 56 # 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 BZY C2 N3 SING N N 1 BZY C2 C1 SING N N 2 BZY C13 C5 SING N N 3 BZY N3 C4 SING N N 4 BZY C15 C1 DOUB Y N 5 BZY C15 C16 SING Y N 6 BZY C4 O14 DOUB N N 7 BZY C4 C5 SING N N 8 BZY C1 C22 SING Y N 9 BZY C5 N6 SING N N 10 BZY C16 C17 DOUB Y N 11 BZY C22 C21 DOUB Y N 12 BZY N6 C7 SING N N 13 BZY C17 C21 SING Y N 14 BZY C17 C18 SING N N 15 BZY N20 C18 DOUB N N 16 BZY C7 O12 DOUB N N 17 BZY C7 C8 SING N N 18 BZY C18 N19 SING N N 19 BZY C8 C9 SING N N 20 BZY C8 N11 SING N N 21 BZY C10 C9 SING N N 22 BZY C10 C23 SING N N 23 BZY C23 C29 DOUB Y N 24 BZY C23 C24 SING Y N 25 BZY C29 C28 SING Y N 26 BZY C24 C25 DOUB Y N 27 BZY C28 C26 DOUB Y N 28 BZY C25 C26 SING Y N 29 BZY C26 O27 SING N N 30 BZY C2 H1 SING N N 31 BZY C2 H2 SING N N 32 BZY N3 H3 SING N N 33 BZY C5 H4 SING N N 34 BZY N6 H5 SING N N 35 BZY C8 H6 SING N N 36 BZY C9 H7 SING N N 37 BZY C9 H8 SING N N 38 BZY C10 H9 SING N N 39 BZY C10 H10 SING N N 40 BZY N11 H11 SING N N 41 BZY N11 H12 SING N N 42 BZY C13 H14 SING N N 43 BZY C13 H15 SING N N 44 BZY C13 H16 SING N N 45 BZY C15 H17 SING N N 46 BZY C16 H18 SING N N 47 BZY N19 H19 SING N N 48 BZY N19 H20 SING N N 49 BZY N20 H21 SING N N 50 BZY C21 H22 SING N N 51 BZY C22 H23 SING N N 52 BZY C24 H24 SING N N 53 BZY C25 H25 SING N N 54 BZY O27 H26 SING N N 55 BZY C28 H27 SING N N 56 BZY C29 H28 SING N N 57 # 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 BZY SMILES ACDLabs 12.01 "O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(N)CCc2ccc(O)cc2)C" BZY InChI InChI 1.03 "InChI=1S/C21H27N5O3/c1-13(20(28)25-12-15-2-7-16(8-3-15)19(23)24)26-21(29)18(22)11-6-14-4-9-17(27)10-5-14/h2-5,7-10,13,18,27H,6,11-12,22H2,1H3,(H3,23,24)(H,25,28)(H,26,29)/t13-,18+/m0/s1" BZY InChIKey InChI 1.03 GVEMEQSTGJKMAX-SCLBCKFNSA-N BZY SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)[C@H](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C(N)=N" BZY SMILES CACTVS 3.385 "C[CH](NC(=O)[CH](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C(N)=N" BZY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccc(cc2)O)N)/N" BZY SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(CCc2ccc(cc2)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 BZY "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide" BZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-4-(4-hydroxyphenyl)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BZY "Create component" 2013-09-23 RCSB BZY "Initial release" 2014-12-24 RCSB #