data_SJ1 # _chem_comp.id SJ1 _chem_comp.name "N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H32 N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-15 _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 416.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SJ1 _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 SJ1 N1 N1 N 0 1 N N N 34.080 4.824 27.412 -7.187 -4.827 -0.006 N1 SJ1 1 SJ1 C2 C2 C 0 1 N N N 32.846 4.435 27.772 -7.366 -3.544 0.140 C2 SJ1 2 SJ1 N2 N2 N 0 1 N N N 32.628 3.107 27.933 -8.560 -3.068 0.628 N2 SJ1 3 SJ1 N3 N3 N 0 1 N N N 31.928 5.387 27.952 -6.360 -2.667 -0.192 N3 SJ1 4 SJ1 C3 C3 C 0 1 N N N 30.634 5.091 28.397 -6.561 -1.225 -0.027 C3 SJ1 5 SJ1 C4 C4 C 0 1 N N N 29.817 6.404 28.399 -5.299 -0.481 -0.465 C4 SJ1 6 SJ1 C5 C5 C 0 1 N N N 28.335 6.151 28.761 -5.509 1.025 -0.293 C5 SJ1 7 SJ1 C6 C6 C 0 1 N N S 27.641 7.513 28.968 -4.246 1.769 -0.732 C6 SJ1 8 SJ1 C7 C7 C 0 1 N N N 26.184 7.437 29.071 -4.495 3.255 -0.679 C7 SJ1 9 SJ1 O1 O1 O 0 1 N N N 25.431 8.359 29.432 -3.818 3.955 0.036 O1 SJ1 10 SJ1 N4 N4 N 0 1 N N N 28.133 8.159 30.155 -3.140 1.427 0.166 N4 SJ1 11 SJ1 C8 C8 C 0 1 N N N 28.426 9.442 30.135 -1.867 1.525 -0.265 C8 SJ1 12 SJ1 O2 O2 O 0 1 N N N 28.366 10.158 29.101 -1.637 1.897 -1.396 O2 SJ1 13 SJ1 C9 C9 C 0 1 N N S 28.852 10.087 31.385 -0.730 1.173 0.659 C9 SJ1 14 SJ1 C10 C10 C 0 1 N N N 27.627 10.870 31.912 -0.774 2.079 1.891 C10 SJ1 15 SJ1 N5 N5 N 0 1 N N N 29.893 11.017 31.146 0.544 1.361 -0.041 N5 SJ1 16 SJ1 C11 C11 C 0 1 N N N 31.112 10.728 30.719 1.634 0.670 0.347 C11 SJ1 17 SJ1 O3 O3 O 0 1 N N N 31.408 9.552 30.456 1.561 -0.108 1.274 O3 SJ1 18 SJ1 C12 C12 C 0 1 N N R 32.103 11.793 30.557 2.944 0.863 -0.373 C12 SJ1 19 SJ1 C13 C13 C 0 1 N N N 32.828 12.147 31.880 3.375 2.327 -0.262 C13 SJ1 20 SJ1 O4 O4 O 0 1 N N N 33.468 10.934 32.303 3.420 2.707 1.115 O4 SJ1 21 SJ1 N6 N6 N 0 1 N N N 33.081 11.393 29.609 3.965 0.006 0.233 N6 SJ1 22 SJ1 C14 C14 C 0 1 N N N 33.183 11.855 28.388 5.031 -0.388 -0.492 C14 SJ1 23 SJ1 O5 O5 O 0 1 N N N 34.103 11.436 27.668 5.145 -0.032 -1.648 O5 SJ1 24 SJ1 O6 O6 O 0 1 N N N 32.387 12.700 27.911 5.970 -1.176 0.065 O6 SJ1 25 SJ1 C15 C15 C 0 1 N N N 32.569 13.720 27.049 7.118 -1.600 -0.716 C15 SJ1 26 SJ1 C16 C16 C 0 1 N N N 31.414 13.748 26.007 8.025 -2.481 0.147 C16 SJ1 27 SJ1 C17 C17 C 0 1 N N N 31.885 12.895 24.795 9.168 -3.029 -0.709 C17 SJ1 28 SJ1 C18 C18 C 0 1 N N N 31.132 15.191 25.515 8.601 -1.649 1.295 C18 SJ1 29 SJ1 H1 H1 H 0 1 N N N 34.671 4.023 27.316 -7.897 -5.445 0.228 H1 SJ1 30 SJ1 H2N1 1H2N H 0 0 N N N 33.314 2.391 27.805 -9.270 -3.686 0.862 H2N1 SJ1 31 SJ1 H2N2 2H2N H 0 0 N N N 31.677 2.952 28.199 -8.693 -2.113 0.737 H2N2 SJ1 32 SJ1 H3 H3 H 0 1 N N N 32.171 6.338 27.764 -5.518 -3.003 -0.535 H3 SJ1 33 SJ1 H3C1 1H3C H 0 0 N N N 30.668 4.661 29.409 -6.768 -1.005 1.021 H3C1 SJ1 34 SJ1 H3C2 2H3C H 0 0 N N N 30.164 4.358 27.725 -7.404 -0.904 -0.639 H3C2 SJ1 35 SJ1 H4C1 1H4C H 0 0 N N N 29.857 6.837 27.389 -5.092 -0.701 -1.513 H4C1 SJ1 36 SJ1 H4C2 2H4C H 0 0 N N N 30.251 7.090 29.142 -4.456 -0.803 0.147 H4C2 SJ1 37 SJ1 H5C1 1H5C H 0 0 N N N 28.270 5.552 29.681 -5.715 1.245 0.754 H5C1 SJ1 38 SJ1 H5C2 2H5C H 0 0 N N N 27.841 5.602 27.946 -6.351 1.347 -0.905 H5C2 SJ1 39 SJ1 H6 H6 H 0 1 N N N 27.884 8.090 28.063 -3.989 1.480 -1.751 H6 SJ1 40 SJ1 H7 H7 H 0 1 N N N 25.721 6.497 28.810 -5.278 3.693 -1.279 H7 SJ1 41 SJ1 H4 H4 H 0 1 N N N 28.253 7.633 30.997 -3.325 1.130 1.071 H4 SJ1 42 SJ1 H9 H9 H 0 1 N N N 29.215 9.329 32.095 -0.823 0.132 0.970 H9 SJ1 43 SJ1 H101 1H10 H 0 0 N N N 26.714 10.281 31.740 0.049 1.824 2.559 H101 SJ1 44 SJ1 H102 2H10 H 0 0 N N N 27.550 11.830 31.381 -0.680 3.119 1.580 H102 SJ1 45 SJ1 H103 3H10 H 0 0 N N N 27.746 11.056 32.990 -1.721 1.939 2.411 H103 SJ1 46 SJ1 H5 H5 H 0 1 N N N 29.688 11.981 31.316 0.602 1.983 -0.783 H5 SJ1 47 SJ1 H12 H12 H 0 1 N N N 31.555 12.685 30.218 2.824 0.599 -1.424 H12 SJ1 48 SJ1 H131 1H13 H 0 0 N N N 32.127 12.523 32.640 4.364 2.449 -0.705 H131 SJ1 49 SJ1 H132 2H13 H 0 0 N N N 33.569 12.944 31.719 2.660 2.958 -0.790 H132 SJ1 50 SJ1 HB HB H 0 1 N N N 33.609 10.371 31.551 3.695 3.634 1.140 HB SJ1 51 SJ1 HA HA H 0 1 N N N 33.745 10.703 29.897 3.875 -0.279 1.156 HA SJ1 52 SJ1 H151 1H15 H 0 0 N N N 33.526 13.583 26.524 7.674 -0.724 -1.050 H151 SJ1 53 SJ1 H152 2H15 H 0 0 N N N 32.580 14.669 27.605 6.779 -2.167 -1.582 H152 SJ1 54 SJ1 H16 H16 H 0 1 N N N 30.492 13.359 26.463 7.445 -3.310 0.554 H16 SJ1 55 SJ1 H171 1H17 H 0 0 N N N 31.140 12.114 24.585 9.814 -3.656 -0.094 H171 SJ1 56 SJ1 H172 2H17 H 0 0 N N N 32.852 12.426 25.030 8.758 -3.621 -1.527 H172 SJ1 57 SJ1 H173 3H17 H 0 0 N N N 31.996 13.542 23.912 9.747 -2.200 -1.116 H173 SJ1 58 SJ1 H181 1H18 H 0 0 N N N 30.182 15.210 24.961 7.786 -1.259 1.905 H181 SJ1 59 SJ1 H182 2H18 H 0 0 N N N 31.949 15.519 24.855 9.246 -2.277 1.910 H182 SJ1 60 SJ1 H183 3H18 H 0 0 N N N 31.065 15.867 26.380 9.180 -0.820 0.889 H183 SJ1 61 # 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 SJ1 N1 C2 DOUB N E 1 SJ1 N1 H1 SING N N 2 SJ1 C2 N2 SING N N 3 SJ1 C2 N3 SING N N 4 SJ1 N2 H2N1 SING N N 5 SJ1 N2 H2N2 SING N N 6 SJ1 N3 C3 SING N N 7 SJ1 N3 H3 SING N N 8 SJ1 C3 C4 SING N N 9 SJ1 C3 H3C1 SING N N 10 SJ1 C3 H3C2 SING N N 11 SJ1 C4 C5 SING N N 12 SJ1 C4 H4C1 SING N N 13 SJ1 C4 H4C2 SING N N 14 SJ1 C5 C6 SING N N 15 SJ1 C5 H5C1 SING N N 16 SJ1 C5 H5C2 SING N N 17 SJ1 C6 C7 SING N N 18 SJ1 C6 N4 SING N N 19 SJ1 C6 H6 SING N N 20 SJ1 C7 O1 DOUB N E 21 SJ1 C7 H7 SING N N 22 SJ1 N4 C8 SING N N 23 SJ1 N4 H4 SING N N 24 SJ1 C8 O2 DOUB N N 25 SJ1 C8 C9 SING N N 26 SJ1 C9 C10 SING N N 27 SJ1 C9 N5 SING N N 28 SJ1 C9 H9 SING N N 29 SJ1 C10 H101 SING N N 30 SJ1 C10 H102 SING N N 31 SJ1 C10 H103 SING N N 32 SJ1 N5 C11 SING N N 33 SJ1 N5 H5 SING N N 34 SJ1 C11 O3 DOUB N N 35 SJ1 C11 C12 SING N N 36 SJ1 C12 C13 SING N N 37 SJ1 C12 N6 SING N N 38 SJ1 C12 H12 SING N N 39 SJ1 C13 O4 SING N N 40 SJ1 C13 H131 SING N N 41 SJ1 C13 H132 SING N N 42 SJ1 O4 HB SING N N 43 SJ1 N6 C14 SING N N 44 SJ1 N6 HA SING N N 45 SJ1 C14 O5 DOUB N N 46 SJ1 C14 O6 SING N N 47 SJ1 O6 C15 SING N N 48 SJ1 C15 C16 SING N N 49 SJ1 C15 H151 SING N N 50 SJ1 C15 H152 SING N N 51 SJ1 C16 C17 SING N N 52 SJ1 C16 C18 SING N N 53 SJ1 C16 H16 SING N N 54 SJ1 C17 H171 SING N N 55 SJ1 C17 H172 SING N N 56 SJ1 C17 H173 SING N N 57 SJ1 C18 H181 SING N N 58 SJ1 C18 H182 SING N N 59 SJ1 C18 H183 SING N N 60 # 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 SJ1 SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(C=O)CCCNC(=[N@H])N)C)C(NC(=O)OCC(C)C)CO" SJ1 SMILES_CANONICAL CACTVS 3.341 "CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C=O" SJ1 SMILES CACTVS 3.341 "CC(C)COC(=O)N[CH](CO)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=N)C=O" SJ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCC(C)C" SJ1 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC(C=O)NC(=O)C(C)NC(=O)C(CO)NC(=O)OCC(C)C" SJ1 InChI InChI 1.03 "InChI=1S/C17H32N6O6/c1-10(2)9-29-17(28)23-13(8-25)15(27)21-11(3)14(26)22-12(7-24)5-4-6-20-16(18)19/h7,10-13,25H,4-6,8-9H2,1-3H3,(H,21,27)(H,22,26)(H,23,28)(H4,18,19,20)/t11-,12-,13+/m0/s1" SJ1 InChIKey InChI 1.03 SKCVKPRTPPHGAU-RWMBFGLXSA-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 SJ1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2-methylpropoxy)carbonyl]-D-seryl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-alaninamide" SJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methylpropyl N-[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-1-oxo-propan-2-yl]amino]-3-hydroxy-1-oxo-propan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SJ1 "Create component" 2004-06-15 EBI SJ1 "Modify descriptor" 2011-06-04 RCSB #