data_995 # _chem_comp.id 995 _chem_comp.name "4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H36 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 440.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 995 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZPB _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 995 CX CX C 0 1 N N N 11.302 51.077 25.353 2.347 1.820 -0.433 CX 995 1 995 CY CY C 0 1 N N S 11.640 51.145 23.849 1.898 0.460 0.038 CY 995 2 995 CZ CZ C 0 1 Y N N 11.644 52.367 26.120 3.401 2.534 0.289 CZ 995 3 995 OX OX O 0 1 N N N 9.906 50.866 25.472 1.835 2.322 -1.412 OX 995 4 995 S1 S1 S 0 1 Y N N 10.488 53.604 26.447 4.117 4.136 -0.045 S1 995 5 995 C2 C2 C 0 1 Y N N 11.744 54.451 27.237 5.244 4.158 1.277 C2 995 6 995 C3 C3 C 0 1 Y N N 12.947 53.760 27.205 4.992 2.952 1.869 C3 995 7 995 N1 N1 N 0 1 Y N N 12.848 52.545 26.542 4.077 2.166 1.374 N1 995 8 995 C6 C6 C 0 1 N N N 11.284 49.831 23.124 2.955 -0.583 -0.332 C6 995 9 995 C7 C7 C 0 1 N N N 11.195 50.054 21.605 2.560 -1.939 0.254 C7 995 10 995 N2 N2 N 0 1 N N N 13.057 51.343 23.673 0.626 0.117 -0.602 N2 995 11 995 C8 C8 C 0 1 N N N 13.623 52.429 23.164 -0.535 0.543 -0.067 C8 995 12 995 C9 C9 C 0 1 N N S 15.148 52.387 23.088 -1.834 0.287 -0.786 C9 995 13 995 C10 C10 C 0 1 N N N 15.806 52.970 24.363 -2.001 1.305 -1.916 C10 995 14 995 C11 C11 C 0 1 N N N 15.624 54.493 24.537 -3.265 0.979 -2.714 C11 995 15 995 C12 C12 C 0 1 N N N 17.301 52.632 24.370 -2.119 2.711 -1.324 C12 995 16 995 N3 N3 N 0 1 N N N 15.619 53.087 21.879 -2.948 0.419 0.157 N3 995 17 995 C13 C13 C 0 1 N N N 15.309 52.706 20.621 -4.109 -0.225 -0.077 C13 995 18 995 C14 C14 C 0 1 N N N 15.904 53.539 19.479 -5.254 -0.090 0.893 C14 995 19 995 C15 C15 C 0 1 N N N 16.867 52.672 18.637 -6.443 -0.914 0.396 C15 995 20 995 C16 C16 C 0 1 N N N 17.341 53.320 17.311 -7.606 -0.777 1.380 C16 995 21 995 C17 C17 C 0 1 N N N 18.267 52.330 16.600 -8.095 0.673 1.393 C17 995 22 995 C18 C18 C 0 1 N N N 18.127 54.624 17.538 -8.750 -1.697 0.950 C18 995 23 995 O2 O2 O 0 1 N N N 14.586 51.726 20.369 -4.231 -0.913 -1.069 O2 995 24 995 O3 O3 O 0 1 N N N 12.978 53.409 22.777 -0.534 1.132 0.993 O3 995 25 995 C19 C19 C 0 1 N N N 11.419 48.753 20.838 3.616 -2.982 -0.117 C19 995 26 995 N4 N4 N 0 1 N N N 11.311 49.040 19.404 3.237 -4.285 0.447 N4 995 27 995 C20 C20 C 0 1 N N N 11.038 48.154 18.429 4.286 -5.235 0.056 C20 995 28 995 N5 N5 N 0 1 N N N 10.833 46.860 18.720 4.170 -6.454 0.868 N5 995 29 995 N6 N6 N 0 1 N N N 10.971 48.579 17.161 4.134 -5.577 -1.365 N6 995 30 995 HY HY H 0 1 N N N 11.055 51.977 23.429 1.767 0.476 1.120 HY 995 31 995 H2 H2 H 0 1 N N N 11.616 55.415 27.708 5.955 4.921 1.556 H2 995 32 995 H3 H3 H 0 1 N N N 13.861 54.128 27.648 5.546 2.654 2.746 H3 995 33 995 H61 1H6 H 0 1 N N N 10.307 49.479 23.488 3.022 -0.661 -1.417 H61 995 34 995 H62 2H6 H 0 1 N N N 12.064 49.083 23.332 3.921 -0.280 0.071 H62 995 35 995 H71 1H7 H 0 1 N N N 11.978 50.769 21.312 2.492 -1.860 1.339 H71 995 36 995 H72 2H7 H 0 1 N N N 10.195 50.443 21.361 1.593 -2.242 -0.149 H72 995 37 995 HN2 HN2 H 0 1 N N N 13.663 50.600 23.958 0.620 -0.418 -1.412 HN2 995 38 995 H9 H9 H 0 1 N N N 15.453 51.332 23.024 -1.827 -0.720 -1.202 H9 995 39 995 H10 H10 H 0 1 N N N 15.286 52.502 25.212 -1.134 1.260 -2.576 H10 995 40 995 H111 1H11 H 0 0 N N N 14.689 54.808 24.051 -4.141 1.133 -2.084 H111 995 41 995 H112 2H11 H 0 0 N N N 16.473 55.019 24.075 -3.325 1.633 -3.584 H112 995 42 995 H113 3H11 H 0 0 N N N 15.581 54.738 25.609 -3.231 -0.060 -3.041 H113 995 43 995 H121 1H12 H 0 0 N N N 17.458 51.675 24.889 -1.218 2.943 -0.756 H121 995 44 995 H122 2H12 H 0 0 N N N 17.854 53.427 24.891 -2.237 3.435 -2.129 H122 995 45 995 H123 3H12 H 0 0 N N N 17.664 52.551 23.335 -2.986 2.755 -0.664 H123 995 46 995 HN3 HN3 H 0 1 N N N 16.202 53.891 21.997 -2.850 0.969 0.950 HN3 995 47 995 H141 1H14 H 0 0 N N N 16.460 54.388 19.903 -5.544 0.958 0.968 H141 995 48 995 H142 2H14 H 0 0 N N N 15.091 53.907 18.836 -4.945 -0.453 1.873 H142 995 49 995 H151 1H15 H 0 0 N N N 16.307 51.767 18.358 -6.153 -1.962 0.320 H151 995 50 995 H152 2H15 H 0 0 N N N 17.759 52.473 19.249 -6.753 -0.551 -0.585 H152 995 51 995 H16 H16 H 0 1 N N N 16.447 53.560 16.717 -7.271 -1.056 2.379 H16 995 52 995 H171 1H17 H 0 0 N N N 17.773 51.349 16.534 -8.430 0.952 0.394 H171 995 53 995 H172 2H17 H 0 0 N N N 19.204 52.232 17.168 -8.924 0.771 2.095 H172 995 54 995 H173 3H17 H 0 0 N N N 18.489 52.697 15.587 -7.281 1.329 1.700 H173 995 55 995 H181 1H18 H 0 0 N N N 17.542 55.475 17.160 -9.085 -1.418 -0.049 H181 995 56 995 H182 2H18 H 0 0 N N N 19.086 54.572 17.002 -8.402 -2.730 0.941 H182 995 57 995 H183 3H18 H 0 0 N N N 18.314 54.757 18.614 -9.579 -1.600 1.652 H183 995 58 995 H191 1H19 H 0 0 N N N 10.667 48.006 21.132 3.683 -3.061 -1.202 H191 995 59 995 H192 2H19 H 0 0 N N N 12.418 48.352 21.065 4.582 -2.680 0.286 H192 995 60 995 HN4 HN4 H 0 1 N N N 10.568 49.707 19.343 3.288 -4.193 1.450 HN4 995 61 995 H20 H20 H 0 1 N N N 11.027 47.157 18.893 5.265 -4.783 0.218 H20 995 62 995 HN51 1HN5 H 0 0 N N N 11.589 46.521 19.280 4.907 -7.075 0.566 HN51 995 63 995 HN52 2HN5 H 0 0 N N N 10.782 46.331 17.873 4.383 -6.191 1.818 HN52 995 64 995 HN61 1HN6 H 0 0 N N N 11.770 48.251 16.657 4.805 -6.304 -1.562 HN61 995 65 995 HN62 2HN6 H 0 0 N N N 10.954 49.579 17.144 3.219 -5.990 -1.467 HN62 995 66 # 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 995 CX CY SING N N 1 995 CX CZ SING N N 2 995 CX OX DOUB N N 3 995 CY C6 SING N N 4 995 CY N2 SING N N 5 995 CY HY SING N N 6 995 CZ S1 SING Y N 7 995 CZ N1 DOUB Y N 8 995 S1 C2 SING Y N 9 995 C2 C3 DOUB Y N 10 995 C2 H2 SING N N 11 995 C3 N1 SING Y N 12 995 C3 H3 SING N N 13 995 C6 C7 SING N N 14 995 C6 H61 SING N N 15 995 C6 H62 SING N N 16 995 C7 C19 SING N N 17 995 C7 H71 SING N N 18 995 C7 H72 SING N N 19 995 N2 C8 SING N N 20 995 N2 HN2 SING N N 21 995 C8 C9 SING N N 22 995 C8 O3 DOUB N N 23 995 C9 C10 SING N N 24 995 C9 N3 SING N N 25 995 C9 H9 SING N N 26 995 C10 C11 SING N N 27 995 C10 C12 SING N N 28 995 C10 H10 SING N N 29 995 C11 H111 SING N N 30 995 C11 H112 SING N N 31 995 C11 H113 SING N N 32 995 C12 H121 SING N N 33 995 C12 H122 SING N N 34 995 C12 H123 SING N N 35 995 N3 C13 SING N N 36 995 N3 HN3 SING N N 37 995 C13 C14 SING N N 38 995 C13 O2 DOUB N N 39 995 C14 C15 SING N N 40 995 C14 H141 SING N N 41 995 C14 H142 SING N N 42 995 C15 C16 SING N N 43 995 C15 H151 SING N N 44 995 C15 H152 SING N N 45 995 C16 C17 SING N N 46 995 C16 C18 SING N N 47 995 C16 H16 SING N N 48 995 C17 H171 SING N N 49 995 C17 H172 SING N N 50 995 C17 H173 SING N N 51 995 C18 H181 SING N N 52 995 C18 H182 SING N N 53 995 C18 H183 SING N N 54 995 C19 N4 SING N N 55 995 C19 H191 SING N N 56 995 C19 H192 SING N N 57 995 N4 C20 SING N N 58 995 N4 HN4 SING N N 59 995 C20 N5 SING N N 60 995 C20 N6 SING N N 61 995 C20 H20 SING N N 62 995 N5 HN51 SING N N 63 995 N5 HN52 SING N N 64 995 N6 HN61 SING N N 65 995 N6 HN62 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 995 SMILES ACDLabs 10.04 "O=C(c1nccs1)C(NC(=O)C(NC(=O)CCC(C)C)C(C)C)CCCNC(N)N" 995 SMILES_CANONICAL CACTVS 3.341 "CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1sccn1" 995 SMILES CACTVS 3.341 "CC(C)CCC(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)N)C(=O)c1sccn1" 995 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1" 995 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCC(=O)NC(C(C)C)C(=O)NC(CCCNC(N)N)C(=O)c1nccs1" 995 InChI InChI 1.03 "InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1" 995 InChIKey InChI 1.03 ZXELQWLUDMEUHS-HOCLYGCPSA-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 995 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide" 995 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-1-[[(2S)-5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]-4-methyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 995 "Create component" 2005-05-18 RCSB 995 "Modify descriptor" 2011-06-04 RCSB #