data_1SJ # _chem_comp.id 1SJ _chem_comp.name "(3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H26 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-21 _chem_comp.pdbx_modified_date 2013-10-25 _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 326.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SJ _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 4KS2 _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 1SJ CAA CAA C 0 1 N N N -26.655 -22.980 -9.931 4.497 0.615 1.353 CAA 1SJ 1 1SJ CAJ CAJ C 0 1 N N N -26.057 -21.998 -10.982 4.532 -0.599 0.422 CAJ 1SJ 2 1SJ CAT CAT C 0 1 N N N -26.442 -20.537 -10.627 3.309 -0.572 -0.497 CAT 1SJ 3 1SJ CAK CAK C 0 1 N N N -27.994 -20.408 -10.597 3.407 -1.715 -1.510 CAK 1SJ 4 1SJ CAB CAB C 0 1 N N N -28.441 -19.150 -9.847 2.262 -1.603 -2.518 CAB 1SJ 5 1SJ OAO OAO O 0 1 N N N -25.884 -20.095 -9.364 2.123 -0.728 0.284 OAO 1SJ 6 1SJ CAV CAV C 0 1 N N R -24.503 -19.887 -9.413 1.013 0.040 -0.187 CAV 1SJ 7 1SJ CAL CAL C 0 1 N N N -23.949 -20.728 -8.286 1.112 1.469 0.349 CAL 1SJ 8 1SJ CAS CAS C 0 1 N N N -22.635 -20.395 -7.889 -0.164 2.212 0.080 CAS 1SJ 9 1SJ CAR CAR C 0 1 N N N -21.931 -21.482 -7.309 -0.142 3.679 0.162 CAR 1SJ 10 1SJ OAH OAH O 0 1 N N N -21.047 -21.375 -6.435 1.003 4.320 0.471 OAH 1SJ 11 1SJ OAG OAG O 0 1 N N N -22.204 -22.629 -7.693 -1.157 4.314 -0.049 OAG 1SJ 12 1SJ CAI CAI C 0 1 N N N -22.086 -19.104 -8.141 -1.302 1.625 -0.224 CAI 1SJ 13 1SJ CAU CAU C 0 1 N N S -22.647 -18.189 -9.058 -1.467 0.138 -0.350 CAU 1SJ 14 1SJ NAM NAM N 0 1 N N N -22.424 -16.735 -8.799 -2.719 -0.269 0.292 NAM 1SJ 15 1SJ CAQ CAQ C 0 1 N N N -22.312 -15.756 -9.734 -3.901 -0.210 -0.407 CAQ 1SJ 16 1SJ NAE NAE N 0 1 N N N -22.380 -16.021 -11.028 -3.908 0.207 -1.642 NAE 1SJ 17 1SJ NAD NAD N 0 1 N N N -22.129 -14.480 -9.387 -5.076 -0.591 0.196 NAD 1SJ 18 1SJ CAW CAW C 0 1 N N R -24.169 -18.399 -9.203 -0.295 -0.581 0.322 CAW 1SJ 19 1SJ NAN NAN N 0 1 N N N -24.628 -17.610 -10.355 -0.329 -2.005 -0.020 NAN 1SJ 20 1SJ CAP CAP C 0 1 N N N -25.411 -16.522 -10.280 -0.818 -2.898 0.863 CAP 1SJ 21 1SJ OAF OAF O 0 1 N N N -25.795 -15.844 -11.223 -1.230 -2.522 1.940 OAF 1SJ 22 1SJ CAC CAC C 0 1 N N N -25.827 -16.136 -8.908 -0.854 -4.363 0.512 CAC 1SJ 23 1SJ H1 H1 H 0 1 N N N -26.376 -24.012 -10.192 3.589 0.586 1.955 H1 1SJ 24 1SJ H2 H2 H 0 1 N N N -26.260 -22.735 -8.934 5.368 0.596 2.008 H2 1SJ 25 1SJ H3 H3 H 0 1 N N N -27.751 -22.887 -9.924 4.510 1.529 0.758 H3 1SJ 26 1SJ H4 H4 H 0 1 N N N -26.452 -22.246 -11.978 5.440 -0.570 -0.180 H4 1SJ 27 1SJ H5 H5 H 0 1 N N N -24.961 -22.094 -10.988 4.519 -1.513 1.017 H5 1SJ 28 1SJ H6 H6 H 0 1 N N N -26.068 -19.887 -11.432 3.274 0.380 -1.026 H6 1SJ 29 1SJ H7 H7 H 0 1 N N N -28.368 -20.359 -11.630 4.361 -1.655 -2.034 H7 1SJ 30 1SJ H8 H8 H 0 1 N N N -28.416 -21.291 -10.095 3.339 -2.669 -0.988 H8 1SJ 31 1SJ H9 H9 H 0 1 N N N -29.540 -19.093 -9.847 1.311 -1.586 -1.987 H9 1SJ 32 1SJ H10 H10 H 0 1 N N N -28.076 -19.192 -8.810 2.374 -0.683 -3.093 H10 1SJ 33 1SJ H11 H11 H 0 1 N N N -28.028 -18.260 -10.345 2.286 -2.459 -3.192 H11 1SJ 34 1SJ H12 H12 H 0 1 N N N -24.080 -20.224 -10.371 1.012 0.053 -1.277 H12 1SJ 35 1SJ H13 H13 H 0 1 N N N -24.610 -20.611 -7.415 1.295 1.441 1.423 H13 1SJ 36 1SJ H14 H14 H 0 1 N N N -23.953 -21.779 -8.610 1.939 1.983 -0.143 H14 1SJ 37 1SJ H16 H16 H 0 1 N N N -20.722 -22.238 -6.206 0.968 5.285 0.513 H16 1SJ 38 1SJ H17 H17 H 0 1 N N N -21.196 -18.811 -7.603 -2.168 2.248 -0.393 H17 1SJ 39 1SJ H19 H19 H 0 1 N N N -22.215 -18.402 -10.047 -1.497 -0.134 -1.406 H19 1SJ 40 1SJ H20 H20 H 0 1 N N N -22.350 -16.454 -7.842 -2.714 -0.579 1.211 H20 1SJ 41 1SJ H21 H21 H 0 1 N N N -22.518 -16.996 -11.204 -3.079 0.477 -2.067 H21 1SJ 42 1SJ H22 H22 H 0 1 N N N -22.072 -14.228 -8.421 -5.071 -0.902 1.115 H22 1SJ 43 1SJ H23 H23 H 0 1 N N N -22.049 -13.776 -10.093 -5.910 -0.550 -0.297 H23 1SJ 44 1SJ H24 H24 H 0 1 N N N -24.666 -18.047 -8.287 -0.362 -0.458 1.403 H24 1SJ 45 1SJ H25 H25 H 0 1 N N N -24.335 -17.906 -11.264 -0.000 -2.305 -0.882 H25 1SJ 46 1SJ H26 H26 H 0 1 N N N -26.460 -15.238 -8.955 0.076 -4.835 0.827 H26 1SJ 47 1SJ H27 H27 H 0 1 N N N -26.394 -16.960 -8.451 -1.693 -4.838 1.020 H27 1SJ 48 1SJ H28 H28 H 0 1 N N N -24.935 -15.924 -8.300 -0.971 -4.475 -0.566 H28 1SJ 49 # 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 1SJ OAF CAP DOUB N N 1 1SJ NAE CAQ DOUB N N 2 1SJ CAJ CAT SING N N 3 1SJ CAJ CAA SING N N 4 1SJ CAT CAK SING N N 5 1SJ CAT OAO SING N N 6 1SJ CAK CAB SING N N 7 1SJ NAN CAP SING N N 8 1SJ NAN CAW SING N N 9 1SJ CAP CAC SING N N 10 1SJ CAQ NAD SING N N 11 1SJ CAQ NAM SING N N 12 1SJ CAV OAO SING N N 13 1SJ CAV CAW SING N N 14 1SJ CAV CAL SING N N 15 1SJ CAW CAU SING N N 16 1SJ CAU NAM SING N N 17 1SJ CAU CAI SING N N 18 1SJ CAL CAS SING N N 19 1SJ CAI CAS DOUB N N 20 1SJ CAS CAR SING N N 21 1SJ OAG CAR DOUB N N 22 1SJ CAR OAH SING N N 23 1SJ CAA H1 SING N N 24 1SJ CAA H2 SING N N 25 1SJ CAA H3 SING N N 26 1SJ CAJ H4 SING N N 27 1SJ CAJ H5 SING N N 28 1SJ CAT H6 SING N N 29 1SJ CAK H7 SING N N 30 1SJ CAK H8 SING N N 31 1SJ CAB H9 SING N N 32 1SJ CAB H10 SING N N 33 1SJ CAB H11 SING N N 34 1SJ CAV H12 SING N N 35 1SJ CAL H13 SING N N 36 1SJ CAL H14 SING N N 37 1SJ OAH H16 SING N N 38 1SJ CAI H17 SING N N 39 1SJ CAU H19 SING N N 40 1SJ NAM H20 SING N N 41 1SJ NAE H21 SING N N 42 1SJ NAD H22 SING N N 43 1SJ NAD H23 SING N N 44 1SJ CAW H24 SING N N 45 1SJ NAN H25 SING N N 46 1SJ CAC H26 SING N N 47 1SJ CAC H27 SING N N 48 1SJ CAC H28 SING N N 49 # 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 1SJ SMILES ACDLabs 12.01 "O=C(O)C1=CC(NC(=[N@H])N)C(NC(=O)C)C(OC(CC)CC)C1" 1SJ InChI InChI 1.03 "InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6,10-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1" 1SJ InChIKey InChI 1.03 HGYRNBWLYZJBDT-YNEHKIRRSA-N 1SJ SMILES_CANONICAL CACTVS 3.370 "CCC(CC)O[C@@H]1CC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O" 1SJ SMILES CACTVS 3.370 "CCC(CC)O[CH]1CC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O" 1SJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/N[C@H]1C=C(C[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=O)O" 1SJ SMILES "OpenEye OEToolkits" 1.7.6 "CCC(CC)OC1CC(=CC(C1NC(=O)C)NC(=N)N)C(=O)O" # 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 1SJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid" 1SJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4R,5R)-4-acetamido-3-carbamimidamido-5-pentan-3-yloxy-cyclohexene-1-carboxylic 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 1SJ "Create component" 2013-05-21 RCSB 1SJ "Initial release" 2013-10-30 RCSB #