data_31U # _chem_comp.id 31U _chem_comp.name "D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H29 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-07 _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 359.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31U _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 2ZNK _chem_comp.pdbx_subcomponent_list "DLE 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 31U N5 N5 N 0 1 N N N 17.167 -15.563 23.577 -4.893 -2.006 0.967 N DLE 1 31U C4 C4 C 0 1 N N R 18.410 -14.770 23.366 -4.576 -0.690 0.396 CA DLE 2 31U C33 C33 C 0 1 N N N 19.008 -14.340 24.747 -5.478 -0.427 -0.811 CB DLE 3 31U C17 C17 C 0 1 N N N 20.315 -13.479 24.764 -6.934 -0.343 -0.351 CG DLE 4 31U C12 C12 C 0 1 N N N 21.611 -14.263 24.396 -7.849 -0.221 -1.571 CD1 DLE 5 31U C49 C49 C 0 1 N N N 20.596 -12.732 26.104 -7.115 0.884 0.546 CD2 DLE 6 31U C14 C14 C 0 1 N N N 18.004 -13.524 22.554 -3.133 -0.666 -0.040 C DLE 7 31U O32 O32 O 0 1 N N N 16.961 -12.986 22.929 -2.541 -1.706 -0.234 O DLE 8 31U N1 N1 N 0 1 N N N 18.700 -13.108 21.560 -2.501 0.512 -0.213 N PRO 9 31U C1 C1 C 0 1 N N S 18.348 -11.884 20.904 -1.103 0.680 -0.633 CA PRO 10 31U C7 C7 C 0 1 N N N 16.919 -11.893 20.355 -0.186 0.004 0.354 C PRO 11 31U O22 O22 O 0 1 N N N 16.559 -12.963 19.876 -0.649 -0.565 1.319 O PRO 12 31U C2 C2 C 0 1 N N N 19.347 -11.940 19.722 -0.814 2.195 -0.670 CB PRO 13 31U C3 C3 C 0 1 N N N 20.334 -13.078 20.007 -1.897 2.778 0.276 CG PRO 14 31U C32 C32 C 0 1 N N N 19.794 -13.967 21.127 -3.100 1.845 -0.019 CD PRO 15 31U N23 N23 N 0 1 N N N 16.268 -10.797 20.424 1.148 0.034 0.164 N23 00S 16 31U C24 C24 C 0 1 N N N 14.923 -10.851 19.815 2.039 -0.623 1.123 C16 00S 17 31U C25 C25 C 0 1 Y N N 13.851 -10.814 20.926 3.470 -0.445 0.684 C17 00S 18 31U C30 C30 C 0 1 Y N N 13.398 -11.978 21.543 4.057 -1.384 -0.145 C22 00S 19 31U C29 C29 C 0 1 Y N N 12.427 -11.964 22.553 5.365 -1.223 -0.556 C21 00S 20 31U C28 C28 C 0 1 Y N N 11.885 -10.737 22.958 6.098 -0.118 -0.124 C24 00S 21 31U C21 C21 C 0 1 N N N 10.829 -10.687 24.052 7.503 0.057 -0.556 C27 00S 22 31U N46 N46 N 0 1 N N N 10.214 -11.773 24.346 8.185 1.090 -0.151 N35 00S 23 31U N47 N47 N 0 1 N N N 10.595 -9.571 24.637 8.090 -0.873 -1.387 N34 00S 24 31U C27 C27 C 0 1 Y N N 12.342 -9.576 22.338 5.501 0.822 0.716 C19 00S 25 31U C26 C26 C 0 1 Y N N 13.309 -9.594 21.334 4.191 0.653 1.116 C18 00S 26 31U HN5 HN5 H 0 1 N N N 17.046 -15.741 24.554 -5.823 -2.016 1.358 H DLE 27 31U HN5A HN5A H 0 0 N N N 16.381 -15.049 23.232 -4.782 -2.735 0.279 H2 DLE 28 31U H4 H4 H 0 1 N N N 19.174 -15.357 22.835 -4.741 0.082 1.148 HA DLE 29 31U H33 H33 H 0 1 N N N 18.234 -13.743 25.251 -5.190 0.513 -1.282 HB2 DLE 30 31U H33A H33A H 0 0 N N N 19.298 -15.287 25.226 -5.370 -1.241 -1.529 HB3 DLE 31 31U H17 H17 H 0 1 N N N 20.089 -12.743 23.979 -7.192 -1.242 0.208 HG DLE 32 31U H12 H12 H 0 1 N N N 21.633 -14.448 23.312 -7.657 -1.051 -2.253 HD11 DLE 33 31U H12A H12A H 0 0 N N N 22.492 -13.671 24.685 -8.890 -0.249 -1.250 HD12 DLE 34 31U H12B H12B H 0 0 N N N 21.623 -15.224 24.932 -7.651 0.721 -2.082 HD13 DLE 35 31U H49 H49 H 0 1 N N N 20.662 -13.462 26.924 -6.858 1.784 -0.013 HD21 DLE 36 31U H49A H49A H 0 0 N N N 21.546 -12.182 26.025 -8.153 0.944 0.874 HD22 DLE 37 31U H49B H49B H 0 0 N N N 19.778 -12.025 26.308 -6.464 0.798 1.415 HD23 DLE 38 31U H1 H1 H 0 1 N N N 18.390 -11.001 21.558 -0.960 0.251 -1.625 HA PRO 39 31U H2 H2 H 0 1 N N N 18.810 -12.131 18.781 0.185 2.407 -0.290 HB2 PRO 40 31U H2A H2A H 0 1 N N N 19.879 -10.983 19.620 -0.935 2.586 -1.681 HB3 PRO 41 31U H3 H3 H 0 1 N N N 20.468 -13.680 19.096 -1.586 2.703 1.319 HG2 PRO 42 31U H3A H3A H 0 1 N N N 21.299 -12.651 20.317 -2.131 3.810 0.014 HG3 PRO 43 31U H32 H32 H 0 1 N N N 20.531 -14.171 21.918 -3.619 2.169 -0.921 HD2 PRO 44 31U H32A H32A H 0 0 N N N 19.512 -14.989 20.833 -3.785 1.829 0.829 HD3 PRO 45 31U HN23 HN23 H 0 0 N N N 16.637 -9.973 20.853 1.518 0.489 -0.608 HN23 00S 46 31U H24 H24 H 0 1 N N N 14.788 -9.987 19.147 1.904 -0.177 2.109 H16 00S 47 31U H24A H24A H 0 0 N N N 14.820 -11.782 19.238 1.803 -1.686 1.170 H16A 00S 48 31U H30 H30 H 0 1 N N N 13.811 -12.926 21.231 3.490 -2.241 -0.475 H22 00S 49 31U H29 H29 H 0 1 N N N 12.101 -12.885 23.013 5.821 -1.954 -1.207 H21 00S 50 31U HN46 HN46 H 0 0 N N N 9.558 -11.579 25.076 9.106 1.204 -0.434 HN35 00S 51 31U HN47 HN47 H 0 0 N N N 11.193 -8.873 24.242 7.582 -1.643 -1.688 HN34 00S 52 31U HN4A HN4A H 0 0 N N N 9.927 -9.423 25.366 9.010 -0.759 -1.669 HN3A 00S 53 31U H27 H27 H 0 1 N N N 11.932 -8.626 22.647 6.064 1.680 1.053 H19 00S 54 31U H26 H26 H 0 1 N N N 13.636 -8.672 20.876 3.729 1.380 1.766 H18 00S 55 # 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 31U C1 N1 SING N N 1 31U C32 N1 SING N N 2 31U N1 C14 SING N N 3 31U C2 C1 SING N N 4 31U C7 C1 SING N N 5 31U C1 H1 SING N N 6 31U O22 C7 DOUB N N 7 31U C7 N23 SING N N 8 31U C24 N23 SING N N 9 31U N23 HN23 SING N N 10 31U C24 C25 SING N N 11 31U C24 H24 SING N N 12 31U C24 H24A SING N N 13 31U C25 C26 DOUB Y N 14 31U C25 C30 SING Y N 15 31U C26 C27 SING Y N 16 31U C26 H26 SING N N 17 31U C27 C28 DOUB Y N 18 31U C27 H27 SING N N 19 31U C29 C28 SING Y N 20 31U C28 C21 SING N N 21 31U C21 N46 DOUB N N 22 31U C21 N47 SING N N 23 31U N46 HN46 SING N N 24 31U N47 HN47 SING N N 25 31U N47 HN4A SING N N 26 31U C30 C29 DOUB Y N 27 31U C29 H29 SING N N 28 31U C30 H30 SING N N 29 31U C2 C3 SING N N 30 31U C2 H2 SING N N 31 31U C2 H2A SING N N 32 31U C3 C32 SING N N 33 31U C3 H3 SING N N 34 31U C3 H3A SING N N 35 31U C32 H32 SING N N 36 31U C32 H32A SING N N 37 31U C14 O32 DOUB N N 38 31U C14 C4 SING N N 39 31U C4 N5 SING N N 40 31U C4 C33 SING N N 41 31U C4 H4 SING N N 42 31U N5 HN5 SING N N 43 31U N5 HN5A SING N N 44 31U C33 C17 SING N N 45 31U C33 H33 SING N N 46 31U C33 H33A SING N N 47 31U C12 C17 SING N N 48 31U C17 C49 SING N N 49 31U C17 H17 SING N N 50 31U C49 H49 SING N N 51 31U C49 H49A SING N N 52 31U C49 H49B SING N N 53 31U C12 H12 SING N N 54 31U C12 H12A SING N N 55 31U C12 H12B SING N N 56 # 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 31U SMILES ACDLabs 10.04 "O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC(C)C)CCC2" 31U InChI InChI 1.03 "InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1" 31U InChIKey InChI 1.03 XFNMDMGNNKIXBT-CVEARBPZSA-N 31U SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N" 31U SMILES CACTVS 3.385 "CC(C)C[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N" 31U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N)\N" 31U SMILES "OpenEye OEToolkits" 1.7.5 "CC(C)CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)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 31U "SYSTEMATIC NAME" ACDLabs 10.04 "D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide" 31U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-[(2R)-2-amino-4-methyl-pentanoyl]-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 31U "Create component" 2008-05-07 PDBJ 31U "Modify subcomponent list" 2010-11-12 RCSB 31U "Modify aromatic_flag" 2011-06-04 RCSB 31U "Modify descriptor" 2011-06-04 RCSB 31U "Modify descriptor" 2012-01-05 RCSB #