data_7HS # _chem_comp.id 7HS _chem_comp.name "(S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H28 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-05 _chem_comp.pdbx_modified_date 2017-06-09 _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 328.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HS _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 5H6V _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 7HS N N1 N 0 1 N N N -6.572 3.173 -12.964 2.277 -0.704 1.856 N 7HS 1 7HS CA C1 C 0 1 N N S -7.986 3.569 -12.887 1.600 -0.014 0.756 CA 7HS 2 7HS CAA C2 C 0 1 N N N -4.676 1.743 -13.442 3.725 -2.504 2.740 CAA 7HS 3 7HS CAB C3 C 0 1 N N N -6.188 1.976 -13.434 3.029 -1.794 1.607 CAB 7HS 4 7HS CAN C4 C 0 1 N N S -9.911 5.197 -15.736 -1.295 -1.404 -1.329 CAN 7HS 5 7HS CAO C5 C 0 1 N N N -11.213 5.840 -15.275 -0.715 -1.847 -2.648 CAO 7HS 6 7HS CAQ C6 C 0 1 N N N -10.142 4.394 -17.019 -2.630 -0.696 -1.571 CAQ 7HS 7 7HS CAR C7 C 0 1 N N N -8.798 4.134 -17.696 -3.278 -0.357 -0.227 CAR 7HS 8 7HS CAS C8 C 0 1 N N N -8.077 5.458 -17.946 -4.613 0.350 -0.468 CAS 7HS 9 7HS CAU C9 C 0 1 N N N -5.910 5.153 -19.108 -6.448 1.318 0.853 CAU 7HS 10 7HS C C10 C 0 1 N N N -8.305 4.563 -14.002 0.643 -0.963 0.080 C 7HS 11 7HS O O1 O 0 1 N N N -7.556 5.504 -14.252 0.782 -2.161 0.214 O 7HS 12 7HS NAM N2 N 0 1 N N N -9.448 4.326 -14.651 -0.365 -0.481 -0.672 NAM 7HS 13 7HS NAT N3 N 0 1 N N N -6.629 5.216 -17.979 -5.233 0.675 0.818 NAT 7HS 14 7HS NAV N4 N 0 1 N N N -6.512 5.316 -20.295 -7.048 1.638 -0.259 NAV 7HS 15 7HS NAW N5 N 0 1 N N N -4.591 4.926 -19.048 -7.030 1.623 2.061 NAW 7HS 16 7HS OAC O2 O 0 1 N N N -6.964 1.111 -13.838 3.145 -2.204 0.472 OAC 7HS 17 7HS OAX O3 O 0 1 N N N -11.217 6.613 -14.318 0.363 -1.435 -3.002 OAX 7HS 18 7HS CB C11 C 0 1 N N N -8.275 4.225 -11.532 2.638 0.471 -0.258 CB 7HS 19 7HS CG C12 C 0 1 N N N -8.928 3.207 -10.596 3.532 1.528 0.394 CG 7HS 20 7HS CD C13 C 0 1 N N N -8.122 3.114 -9.301 4.571 2.013 -0.620 CD 7HS 21 7HS CE C14 C 0 1 N N N -9.045 2.667 -8.169 5.464 3.070 0.032 CE 7HS 22 7HS NZ N6 N 0 1 N N N -9.614 1.344 -8.458 6.462 3.535 -0.942 NZ 7HS 23 7HS H1 H1 H 0 1 N N N -5.873 3.818 -12.656 2.187 -0.374 2.764 H1 7HS 24 7HS H2 H2 H 0 1 N N N -8.628 2.683 -13.000 1.048 0.840 1.147 H2 7HS 25 7HS H3 H3 H 0 1 N N N -4.461 0.742 -13.844 3.505 -1.995 3.678 H3 7HS 26 7HS H4 H4 H 0 1 N N N -4.191 2.503 -14.072 3.373 -3.534 2.794 H4 7HS 27 7HS H5 H5 H 0 1 N N N -4.288 1.816 -12.415 4.801 -2.497 2.566 H5 7HS 28 7HS H6 H6 H 0 1 N N N -9.167 5.984 -15.931 -1.455 -2.273 -0.692 H6 7HS 29 7HS H7 H7 H 0 1 N N N -12.136 5.616 -15.790 -1.264 -2.533 -3.275 H7 7HS 30 7HS H8 H8 H 0 1 N N N -10.792 4.965 -17.698 -2.458 0.221 -2.133 H8 7HS 31 7HS H9 H9 H 0 1 N N N -10.621 3.435 -16.772 -3.291 -1.352 -2.137 H9 7HS 32 7HS H10 H10 H 0 1 N N N -8.966 3.623 -18.656 -3.450 -1.275 0.336 H10 7HS 33 7HS H11 H11 H 0 1 N N N -8.179 3.499 -17.046 -2.617 0.299 0.340 H11 7HS 34 7HS H12 H12 H 0 1 N N N -8.314 6.165 -17.138 -4.441 1.268 -1.031 H12 7HS 35 7HS H13 H13 H 0 1 N N N -8.402 5.879 -18.909 -5.274 -0.305 -1.035 H13 7HS 36 7HS H14 H14 H 0 1 N N N -10.002 3.535 -14.391 -0.476 0.477 -0.779 H14 7HS 37 7HS H15 H15 H 0 1 N N N -6.152 5.091 -17.109 -4.787 0.437 1.646 H15 7HS 38 7HS H16 H16 H 0 1 N N N -7.494 5.477 -20.198 -6.637 1.423 -1.111 H16 7HS 39 7HS H17 H17 H 0 1 N N N -4.144 4.804 -18.162 -6.584 1.384 2.888 H17 7HS 40 7HS H18 H18 H 0 1 N N N -4.053 4.879 -19.890 -7.887 2.076 2.085 H18 7HS 41 7HS H19 H19 H 0 1 N N N -7.332 4.578 -11.088 3.249 -0.371 -0.583 H19 7HS 42 7HS H20 H20 H 0 1 N N N -8.955 5.078 -11.676 2.130 0.905 -1.119 H20 7HS 43 7HS H21 H21 H 0 1 N N N -9.955 3.527 -10.366 2.921 2.370 0.719 H21 7HS 44 7HS H22 H22 H 0 1 N N N -8.951 2.222 -11.085 4.040 1.093 1.255 H22 7HS 45 7HS H23 H23 H 0 1 N N N -7.310 2.383 -9.424 5.182 1.171 -0.945 H23 7HS 46 7HS H24 H24 H 0 1 N N N -7.695 4.099 -9.061 4.063 2.447 -1.481 H24 7HS 47 7HS H25 H25 H 0 1 N N N -8.470 2.617 -7.232 4.853 3.912 0.357 H25 7HS 48 7HS H26 H26 H 0 1 N N N -9.862 3.396 -8.059 5.972 2.635 0.893 H26 7HS 49 7HS H27 H27 H 0 1 N N N -10.215 1.068 -7.708 6.016 3.884 -1.777 H27 7HS 50 7HS H28 H28 H 0 1 N N N -10.140 1.386 -9.308 7.065 4.234 -0.535 H28 7HS 51 # 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 7HS NAV CAU DOUB N N 1 7HS CAU NAW SING N N 2 7HS CAU NAT SING N N 3 7HS NAT CAS SING N N 4 7HS CAS CAR SING N N 5 7HS CAR CAQ SING N N 6 7HS CAQ CAN SING N N 7 7HS CAN CAO SING N N 8 7HS CAN NAM SING N N 9 7HS CAO OAX DOUB N N 10 7HS NAM C SING N N 11 7HS O C DOUB N N 12 7HS C CA SING N N 13 7HS OAC CAB DOUB N N 14 7HS CAA CAB SING N N 15 7HS CAB N SING N N 16 7HS N CA SING N N 17 7HS CA CB SING N N 18 7HS CB CG SING N N 19 7HS CG CD SING N N 20 7HS CD CE SING N N 21 7HS NZ CE SING N N 22 7HS N H1 SING N N 23 7HS CA H2 SING N N 24 7HS CAA H3 SING N N 25 7HS CAA H4 SING N N 26 7HS CAA H5 SING N N 27 7HS CAN H6 SING N N 28 7HS CAO H7 SING N N 29 7HS CAQ H8 SING N N 30 7HS CAQ H9 SING N N 31 7HS CAR H10 SING N N 32 7HS CAR H11 SING N N 33 7HS CAS H12 SING N N 34 7HS CAS H13 SING N N 35 7HS NAM H14 SING N N 36 7HS NAT H15 SING N N 37 7HS NAV H16 SING N N 38 7HS NAW H17 SING N N 39 7HS NAW H18 SING N N 40 7HS CB H19 SING N N 41 7HS CB H20 SING N N 42 7HS CG H21 SING N N 43 7HS CG H22 SING N N 44 7HS CD H23 SING N N 45 7HS CD H24 SING N N 46 7HS CE H25 SING N N 47 7HS CE H26 SING N N 48 7HS NZ H27 SING N N 49 7HS NZ H28 SING N N 50 # 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 7HS InChI InChI 1.03 "InChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1" 7HS InChIKey InChI 1.03 VZSVGUHOHBMCOO-RYUDHWBXSA-N 7HS SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C=O" 7HS SMILES CACTVS 3.385 "CC(=O)N[CH](CCCCN)C(=O)N[CH](CCCNC(N)=N)C=O" 7HS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)C" 7HS SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C=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 7HS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-acetamido-6-azanyl-~{N}-[(2~{S})-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7HS "Create component" 2016-12-05 RCSB 7HS "Initial release" 2017-06-14 RCSB #