data_24U # _chem_comp.id 24U _chem_comp.name "1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-13 _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 316.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 24U _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 2ZI2 _chem_comp.pdbx_subcomponent_list "BUA PRO 00S" _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 24U C17 C17 C 0 1 N N N 18.855 -14.333 25.243 -7.580 -1.733 0.365 C1 BUA 1 24U C33 C33 C 0 1 N N N 17.629 -15.139 24.730 -6.096 -1.761 -0.008 C2 BUA 2 24U C15 C15 C 0 1 N N N 17.622 -15.162 23.170 -5.547 -0.333 -0.024 C3 BUA 3 24U C14 C14 C 0 1 N N N 17.571 -13.729 22.654 -4.086 -0.361 -0.391 C4 BUA 4 24U O32 O32 O 0 1 N N N 16.588 -13.089 23.025 -3.537 -1.419 -0.617 O1 BUA 5 24U N1 N1 N 0 1 N N N 18.550 -13.243 21.850 -3.389 0.790 -0.468 N PRO 6 24U C1 C1 C 0 1 N N S 18.387 -11.957 21.174 -1.964 0.907 -0.814 CA PRO 7 24U C7 C7 C 0 1 N N N 17.031 -11.997 20.501 -1.132 0.132 0.175 C PRO 8 24U O22 O22 O 0 1 N N N 16.660 -13.048 19.991 -1.669 -0.464 1.084 O PRO 9 24U C2 C2 C 0 1 N N N 19.502 -12.024 20.087 -1.600 2.405 -0.751 CB PRO 10 24U C3 C3 C 0 1 N N N 20.519 -13.010 20.720 -2.697 2.992 0.176 CG PRO 11 24U C4 C4 C 0 1 N N N 19.584 -14.114 21.269 -3.929 2.140 -0.226 CD PRO 12 24U N23 N23 N 0 1 N N N 16.285 -10.867 20.519 0.210 0.101 0.048 N23 00S 13 24U C24 C24 C 0 1 N N N 14.982 -10.986 19.831 1.019 -0.652 1.009 C16 00S 14 24U C25 C25 C 0 1 Y N N 13.894 -10.937 20.912 2.477 -0.525 0.646 C17 00S 15 24U C26 C26 C 0 1 Y N N 13.403 -12.138 21.448 3.054 -1.441 -0.216 C22 00S 16 24U C27 C27 C 0 1 Y N N 12.420 -12.095 22.425 4.387 -1.330 -0.552 C21 00S 17 24U C28 C28 C 0 1 Y N N 11.923 -10.872 22.871 5.154 -0.293 -0.021 C24 00S 18 24U C21 C21 C 0 1 N N N 10.782 -10.861 24.007 6.585 -0.168 -0.378 C27 00S 19 24U N47 N47 N 0 1 N N N 10.167 -11.979 24.253 7.131 -1.028 -1.190 N35 00S 20 24U N46 N46 N 0 1 N N N 10.519 -9.745 24.632 7.340 0.858 0.149 N34 00S 21 24U C29 C29 C 0 1 Y N N 12.404 -9.681 22.346 4.566 0.627 0.848 C19 00S 22 24U C30 C30 C 0 1 Y N N 13.391 -9.718 21.365 3.230 0.508 1.172 C18 00S 23 24U H17 H17 H 0 1 N N N 19.545 -14.143 24.408 -7.698 -1.287 1.352 H11 BUA 24 24U H17A H17A H 0 0 N N N 18.514 -13.375 25.663 -8.128 -1.142 -0.369 H12 BUA 25 24U H17B H17B H 0 0 N N N 19.374 -14.911 26.022 -7.971 -2.750 0.377 H13 BUA 26 24U H33 H33 H 0 1 N N N 16.705 -14.664 25.091 -5.978 -2.207 -0.995 H21 BUA 27 24U H33A H33A H 0 0 N N N 17.691 -16.171 25.107 -5.549 -2.352 0.726 H22 BUA 28 24U H15 H15 H 0 1 N N N 16.741 -15.715 22.812 -5.666 0.113 0.963 H31 BUA 29 24U H15A H15A H 0 0 N N N 18.532 -15.658 22.801 -6.095 0.258 -0.758 H32 BUA 30 24U H1 H1 H 0 1 N N N 18.451 -11.064 21.813 -1.795 0.526 -1.821 HA PRO 31 24U H2 H2 H 0 1 N N N 19.117 -12.392 19.125 -0.611 2.544 -0.314 HB2 PRO 32 24U H2A H2A H 0 1 N N N 19.936 -11.043 19.843 -1.651 2.856 -1.742 HB3 PRO 33 24U H3 H3 H 0 1 N N N 21.233 -13.401 19.980 -2.441 2.844 1.225 HG2 PRO 34 24U H3A H3A H 0 1 N N N 21.163 -12.553 21.486 -2.866 4.047 -0.038 HG3 PRO 35 24U H4 H4 H 0 1 N N N 20.068 -14.770 22.007 -4.387 2.539 -1.132 HD2 PRO 36 24U H4A H4A H 0 1 N N N 19.229 -14.849 20.532 -4.654 2.114 0.587 HD3 PRO 37 24U HN23 HN23 H 0 0 N N N 16.590 -10.023 20.961 0.639 0.578 -0.679 HN23 00S 38 24U H24 H24 H 0 1 N N N 14.850 -10.157 19.120 0.858 -0.254 2.011 H16 00S 39 24U H24A H24A H 0 0 N N N 14.925 -11.926 19.263 0.729 -1.702 0.984 H16A 00S 40 24U H26 H26 H 0 1 N N N 13.787 -13.086 21.103 2.459 -2.243 -0.627 H22 00S 41 24U H27 H27 H 0 1 N N N 12.037 -13.015 22.843 4.837 -2.045 -1.225 H21 00S 42 24U HN47 HN47 H 0 0 N N N 9.499 -11.798 24.975 8.069 -0.946 -1.424 HN35 00S 43 24U HN46 HN46 H 0 0 N N N 11.126 -9.044 24.258 6.933 1.498 0.753 HN34 00S 44 24U HN4A HN4A H 0 0 N N N 9.837 -9.615 25.352 8.278 0.940 -0.085 HN3A 00S 45 24U H29 H29 H 0 1 N N N 12.017 -8.735 22.695 5.155 1.432 1.263 H19 00S 46 24U H30 H30 H 0 1 N N N 13.770 -8.795 20.951 2.773 1.222 1.842 H18 00S 47 # 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 24U C1 N1 SING N N 1 24U C4 N1 SING N N 2 24U N1 C14 SING N N 3 24U C2 C1 SING N N 4 24U C7 C1 SING N N 5 24U C1 H1 SING N N 6 24U O22 C7 DOUB N N 7 24U C7 N23 SING N N 8 24U C24 N23 SING N N 9 24U N23 HN23 SING N N 10 24U C24 C25 SING N N 11 24U C24 H24 SING N N 12 24U C24 H24A SING N N 13 24U C25 C30 DOUB Y N 14 24U C25 C26 SING Y N 15 24U C26 C27 DOUB Y N 16 24U C26 H26 SING N N 17 24U C27 C28 SING Y N 18 24U C27 H27 SING N N 19 24U C29 C28 DOUB Y N 20 24U C28 C21 SING N N 21 24U C21 N47 DOUB N N 22 24U C21 N46 SING N N 23 24U N46 HN46 SING N N 24 24U N46 HN4A SING N N 25 24U N47 HN47 SING N N 26 24U C30 C29 SING Y N 27 24U C29 H29 SING N N 28 24U C30 H30 SING N N 29 24U C2 C3 SING N N 30 24U C2 H2 SING N N 31 24U C2 H2A SING N N 32 24U C3 C4 SING N N 33 24U C3 H3 SING N N 34 24U C3 H3A SING N N 35 24U C4 H4 SING N N 36 24U C4 H4A SING N N 37 24U C14 O32 DOUB N N 38 24U C14 C15 SING N N 39 24U C15 C33 SING N N 40 24U C15 H15 SING N N 41 24U C15 H15A SING N N 42 24U C33 C17 SING N N 43 24U C33 H33 SING N N 44 24U C33 H33A SING N N 45 24U C17 H17 SING N N 46 24U C17 H17A SING N N 47 24U C17 H17B SING N N 48 # 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 24U SMILES ACDLabs 10.04 "O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC)CCC2" 24U InChI InChI 1.03 "InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1" 24U InChIKey InChI 1.03 RYAZZWWVNUWKNB-AWEZNQCLSA-N 24U SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N" 24U SMILES CACTVS 3.385 "CCCC(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N" 24U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC)\N" 24U SMILES "OpenEye OEToolkits" 1.7.5 "CCCC(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)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 24U "SYSTEMATIC NAME" ACDLabs 10.04 "1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide" 24U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-butanoyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 24U "Create component" 2008-02-13 PDBJ 24U "Modify subcomponent list" 2010-11-12 RCSB 24U "Modify aromatic_flag" 2011-06-04 RCSB 24U "Modify descriptor" 2011-06-04 RCSB 24U "Modify descriptor" 2012-01-05 RCSB #