data_34P # _chem_comp.id 34P _chem_comp.name "N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H32 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-06 _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 464.582 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34P _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 2FEQ _chem_comp.pdbx_subcomponent_list "01N PRO 02C" _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 34P C16 C16 C 0 1 N N N 17.254 19.698 22.674 1.506 -0.360 0.361 C 01N 1 34P O17 O17 O 0 1 N N N 16.284 20.297 23.132 0.811 0.631 0.289 O 01N 2 34P C18 C18 C 0 1 N N R 17.492 18.239 23.150 2.999 -0.224 0.515 CA 01N 3 34P C21 C21 C 0 1 N N N 18.135 18.354 24.557 3.667 -0.357 -0.855 CB 01N 4 34P C22 C22 C 0 1 N N N 19.501 19.052 24.639 5.186 -0.283 -0.691 CG 01N 5 34P C23 C23 C 0 1 N N N 19.843 19.389 26.099 5.673 -1.499 0.100 CD1 01N 6 34P C24 C24 C 0 1 N N N 21.216 20.111 26.221 7.193 -1.425 0.264 CE1 01N 7 34P C25 C25 C 0 1 N N N 22.367 19.301 25.602 7.855 -1.415 -1.116 CZ 01N 8 34P C26 C26 C 0 1 N N N 22.043 18.867 24.162 7.367 -0.199 -1.906 CE2 01N 9 34P C27 C27 C 0 1 N N N 20.647 18.191 24.046 5.848 -0.273 -2.070 CD2 01N 10 34P N19 N19 N 0 1 N N N 16.238 17.486 23.444 3.314 1.091 1.088 N 01N 11 34P C20 C20 C 0 1 N N N 15.313 17.019 22.392 2.986 2.169 0.146 C1 01N 12 34P C30 C30 C 0 1 N N N 14.043 16.329 22.877 3.447 3.488 0.710 C2 01N 13 34P O32 O32 O 0 1 N N N 13.871 16.216 24.089 3.251 4.620 0.016 O21 01N 14 34P O31 O31 O 0 1 N N N 13.221 15.933 22.081 3.993 3.526 1.787 O22 01N 15 34P N15 N15 N 0 1 N N N 18.124 20.271 21.786 0.943 -1.583 0.305 N PRO 16 34P C11 C11 C 0 1 N N S 17.828 21.556 21.103 -0.485 -1.862 0.064 CA PRO 17 34P C9 C9 C 0 1 N N N 16.392 21.760 20.582 -1.343 -0.826 0.743 C PRO 18 34P O10 O10 O 0 1 N N N 15.802 20.857 20.027 -0.947 -0.274 1.747 O PRO 19 34P C12 C12 C 0 1 N N N 18.797 21.554 19.959 -0.728 -3.258 0.690 CB PRO 20 34P C13 C13 C 0 1 N N N 19.662 20.540 20.089 0.600 -3.986 0.353 CG PRO 21 34P C14 C14 C 0 1 N N N 19.364 19.696 21.288 1.651 -2.861 0.471 CD PRO 22 34P C1 C1 C 0 1 Y N N 12.372 20.694 22.757 -6.535 1.240 -1.333 C1 02C 23 34P C2 C2 C 0 1 Y N N 12.008 21.929 23.117 -6.785 0.270 -0.428 C2 02C 24 34P N3 N3 N 0 1 Y N N 12.702 22.972 22.386 -5.748 -0.020 0.351 N3 02C 25 34P C4 C4 C 0 1 Y N N 13.518 22.436 21.454 -4.675 0.657 0.132 C4 02C 26 34P S5 S5 S 0 1 Y N N 13.502 20.688 21.460 -4.919 1.765 -1.145 S5 02C 27 34P C6 C6 C 0 1 N N N 11.014 22.225 24.108 -8.093 -0.408 -0.314 C6 02C 28 34P C7 C7 C 0 1 N N N 14.413 23.171 20.491 -3.385 0.495 0.895 C7 02C 29 34P N8 N8 N 0 1 N N N 15.820 22.940 20.845 -2.551 -0.512 0.234 N8 02C 30 34P N28 N28 N 0 1 N N N 10.271 21.257 24.604 -9.071 -0.075 -1.111 N28 02C 31 34P N29 N29 N 0 1 N N N 10.854 23.481 24.480 -8.279 -1.391 0.634 N29 02C 32 34P H18 H18 H 0 1 N N N 18.066 17.734 22.359 3.368 -1.007 1.177 H13 01N 33 34P H211 H211 H 0 0 N N N 17.439 18.930 25.185 3.395 -1.314 -1.300 H141 01N 34 34P H212 H212 H 0 0 N N N 18.272 17.330 24.935 3.331 0.453 -1.503 H142 01N 35 34P H22 H22 H 0 1 N N N 19.417 19.971 24.041 5.450 0.628 -0.155 H15 01N 36 34P H231 H231 H 0 0 N N N 19.061 20.050 26.501 5.202 -1.506 1.082 H161 01N 37 34P H232 H232 H 0 0 N N N 19.884 18.453 26.676 5.410 -2.411 -0.437 H162 01N 38 34P H241 H241 H 0 0 N N N 21.149 21.076 25.698 7.456 -0.513 0.800 H171 01N 39 34P H242 H242 H 0 0 N N N 21.434 20.266 27.288 7.540 -2.291 0.827 H172 01N 40 34P H251 H251 H 0 0 N N N 23.272 19.926 25.588 8.937 -1.362 -0.999 H181 01N 41 34P H252 H252 H 0 0 N N N 22.536 18.402 26.213 7.591 -2.326 -1.652 H182 01N 42 34P H261 H261 H 0 0 N N N 22.054 19.759 23.518 7.631 0.713 -1.370 H191 01N 43 34P H262 H262 H 0 0 N N N 22.808 18.147 23.834 7.839 -0.191 -2.889 H192 01N 44 34P H271 H271 H 0 0 N N N 20.680 17.237 24.593 5.584 -1.184 -2.606 H201 01N 45 34P H272 H272 H 0 0 N N N 20.434 18.021 22.980 5.501 0.593 -2.633 H202 01N 46 34P HN19 HN19 H 0 0 N N N 16.536 16.657 23.918 2.841 1.224 1.969 H5 01N 47 34P H201 H201 H 0 0 N N N 15.006 17.901 21.810 3.487 1.985 -0.805 H211 01N 48 34P H202 H202 H 0 0 N N N 15.862 16.297 21.770 1.908 2.198 -0.012 H212 01N 49 34P HO32 HO32 H 0 0 N N N 13.036 15.793 24.253 3.565 5.441 0.419 HO2 01N 50 34P H11 H11 H 0 1 N N N 17.925 22.381 21.824 -0.694 -1.884 -1.006 HA PRO 51 34P H121 H121 H 0 0 N N N 18.244 21.440 19.015 -0.870 -3.183 1.768 HB2 PRO 52 34P H122 H122 H 0 0 N N N 19.351 22.504 19.951 -1.576 -3.755 0.219 HB3 PRO 53 34P H131 H131 H 0 0 N N N 19.600 19.908 19.191 0.800 -4.777 1.075 HG2 PRO 54 34P H132 H132 H 0 0 N N N 20.675 20.955 20.195 0.575 -4.384 -0.661 HG3 PRO 55 34P H141 H141 H 0 0 N N N 19.244 18.636 21.021 2.123 -2.898 1.453 HD2 PRO 56 34P H142 H142 H 0 0 N N N 20.169 19.751 22.036 2.403 -2.973 -0.309 HD3 PRO 57 34P H1 H1 H 0 1 N N N 11.997 19.798 23.229 -7.239 1.618 -2.059 H1 02C 58 34P H71 H71 H 0 1 N N N 14.229 22.805 19.470 -2.855 1.446 0.919 H71 02C 59 34P H72 H72 H 0 1 N N N 14.196 24.248 20.541 -3.604 0.174 1.913 H72 02C 60 34P HN8 HN8 H 0 1 N N N 16.351 23.666 21.283 -2.868 -0.954 -0.569 HN8 02C 61 34P HN28 HN28 H 0 0 N N N 9.605 21.598 25.267 -9.930 -0.521 -1.036 HN28 02C 62 34P H291 H291 H 0 0 N N N 10.155 23.717 25.155 -7.551 -1.638 1.226 H291 02C 63 34P H292 H292 H 0 0 N N N 11.432 24.196 24.087 -9.138 -1.836 0.709 H292 02C 64 # 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 34P C1 C2 DOUB Y N 1 34P C1 S5 SING Y N 2 34P C1 H1 SING N N 3 34P C2 N3 SING Y N 4 34P C2 C6 SING N N 5 34P N3 C4 DOUB Y N 6 34P C4 S5 SING Y N 7 34P C4 C7 SING N N 8 34P C6 N28 DOUB N N 9 34P C6 N29 SING N N 10 34P C7 N8 SING N N 11 34P C7 H71 SING N N 12 34P C7 H72 SING N N 13 34P N8 C9 SING N N 14 34P N8 HN8 SING N N 15 34P C9 O10 DOUB N N 16 34P C9 C11 SING N N 17 34P C11 C12 SING N N 18 34P C11 N15 SING N N 19 34P C11 H11 SING N N 20 34P C12 C13 SING N N 21 34P C12 H121 SING N N 22 34P C12 H122 SING N N 23 34P C13 C14 SING N N 24 34P C13 H131 SING N N 25 34P C13 H132 SING N N 26 34P C14 N15 SING N N 27 34P C14 H141 SING N N 28 34P C14 H142 SING N N 29 34P N15 C16 SING N N 30 34P C16 O17 DOUB N N 31 34P C16 C18 SING N N 32 34P C18 N19 SING N N 33 34P C18 C21 SING N N 34 34P C18 H18 SING N N 35 34P N19 C20 SING N N 36 34P N19 HN19 SING N N 37 34P C20 C30 SING N N 38 34P C20 H201 SING N N 39 34P C20 H202 SING N N 40 34P C21 C22 SING N N 41 34P C21 H211 SING N N 42 34P C21 H212 SING N N 43 34P C22 C23 SING N N 44 34P C22 C27 SING N N 45 34P C22 H22 SING N N 46 34P C23 C24 SING N N 47 34P C23 H231 SING N N 48 34P C23 H232 SING N N 49 34P C24 C25 SING N N 50 34P C24 H241 SING N N 51 34P C24 H242 SING N N 52 34P C25 C26 SING N N 53 34P C25 H251 SING N N 54 34P C25 H252 SING N N 55 34P C26 C27 SING N N 56 34P C26 H261 SING N N 57 34P C26 H262 SING N N 58 34P C27 H271 SING N N 59 34P C27 H272 SING N N 60 34P N28 HN28 SING N N 61 34P N29 H291 SING N N 62 34P N29 H292 SING N N 63 34P C30 O31 DOUB N N 64 34P C30 O32 SING N N 65 34P O32 HO32 SING N N 66 # 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 34P SMILES ACDLabs 12.01 "O=C(NCc1nc(cs1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3" 34P InChI InChI 1.03 "InChI=1S/C21H32N6O4S/c22-19(23)15-12-32-17(26-15)10-25-20(30)16-7-4-8-27(16)21(31)14(24-11-18(28)29)9-13-5-2-1-3-6-13/h12-14,16,24H,1-11H2,(H3,22,23)(H,25,30)(H,28,29)/t14-,16+/m1/s1" 34P InChIKey InChI 1.03 MIEXIWNUQBMNML-ZBFHGGJFSA-N 34P SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)n1" 34P SMILES CACTVS 3.385 "NC(=N)c1csc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)n1" 34P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "[H]/N=C(/c1csc(n1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N" 34P SMILES "OpenEye OEToolkits" 1.7.5 "c1c(nc(s1)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)NCC(=O)O)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 34P "SYSTEMATIC NAME" ACDLabs 12.01 "N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide" 34P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic 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 34P "Create component" 2006-01-06 RCSB 34P "Modify subcomponent list" 2011-02-24 RCSB 34P "Modify descriptor" 2011-06-04 RCSB 34P "Modify descriptor" 2012-01-05 RCSB #