data_602 # _chem_comp.id 602 _chem_comp.name "[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N5 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-14 _chem_comp.pdbx_modified_date 2016-01-15 _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 365.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 602 _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 5FAP _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 602 OAL O1 O 0 1 N N N -3.151 -25.019 23.472 5.773 1.730 1.495 OAL 602 1 602 SAI S1 S 0 1 N N N -3.585 -25.894 24.442 5.676 0.887 0.354 SAI 602 2 602 OAJ O2 O 0 1 N N N -2.714 -25.938 25.514 6.091 1.733 -0.841 OAJ 602 3 602 OAK O3 O 0 1 N N N -4.925 -25.887 24.700 6.374 -0.345 0.236 OAK 602 4 602 OAH O4 O 0 1 N N N -3.224 -27.087 23.614 4.199 0.562 0.184 OAH 602 5 602 NAG N1 N 0 1 N N N -3.575 -28.285 23.973 3.927 -0.458 -0.828 NAG 602 6 602 CAE C1 C 0 1 N N R -2.736 -29.356 23.227 2.485 -0.720 -0.937 CAE 602 7 602 CAF C2 C 0 1 N N N -1.341 -29.391 23.768 1.760 0.569 -1.332 CAF 602 8 602 CB C3 C 0 1 N N N -0.521 -28.206 23.301 0.263 0.289 -1.478 CB 602 9 602 CAD C4 C 0 1 N N N -2.595 -29.392 21.712 1.951 -1.209 0.412 CAD 602 10 602 N N2 N 0 1 N N N -1.812 -28.258 21.261 0.490 -1.341 0.323 N 602 11 602 CAM C5 C 0 1 N N N -2.330 -27.300 20.402 -0.116 -2.499 0.654 CAM 602 12 602 OAN O5 O 0 1 N N N -1.636 -26.357 20.164 0.550 -3.473 0.935 OAN 602 13 602 CA C6 C 0 1 N N S -0.457 -28.143 21.809 -0.297 -0.188 -0.134 CA 602 14 602 C C7 C 0 1 N N N 0.543 -29.227 21.417 -1.738 -0.595 -0.303 C 602 15 602 O O6 O 0 1 N N N 0.190 -30.205 20.795 -2.013 -1.634 -0.866 O 602 16 602 NAQ N3 N 0 1 N N N 1.804 -29.063 21.788 -2.721 0.195 0.171 NAQ 602 17 602 NAR N4 N 0 1 N N N 2.584 -30.188 21.706 -4.061 -0.183 0.014 NAR 602 18 602 CAS C8 C 0 1 N N N 3.654 -30.302 20.922 -5.045 0.607 0.488 CAS 602 19 602 OAU O7 O 0 1 N N N 3.784 -29.636 19.924 -4.770 1.646 1.050 OAU 602 20 602 CAT C9 C 0 1 N N N 4.676 -31.317 21.322 -6.486 0.200 0.319 CAT 602 21 602 CAV C10 C 0 1 N N N 5.053 -32.555 20.476 -7.489 1.228 0.872 CAV 602 22 602 NAW N5 N 0 1 N N N 6.383 -31.931 20.173 -8.281 0.964 -0.350 NAW 602 23 602 CAX C11 C 0 1 N N N 6.146 -30.859 21.197 -7.063 0.526 -1.070 CAX 602 24 602 H1 H1 H 0 1 N N N -4.543 -28.420 23.760 4.435 -1.307 -0.632 H1 602 25 602 H2 H2 H 0 1 N N N -3.188 -30.320 23.503 2.311 -1.483 -1.696 H2 602 26 602 H3 H3 H 0 1 N N N -1.386 -29.381 24.867 1.915 1.324 -0.561 H3 602 27 602 H4 H4 H 0 1 N N N -0.852 -30.317 23.430 2.156 0.932 -2.281 H4 602 28 602 H5 H5 H 0 1 N N N 0.500 -28.298 23.700 -0.250 1.202 -1.782 H5 602 29 602 H6 H6 H 0 1 N N N -0.981 -27.281 23.679 0.108 -0.483 -2.232 H6 602 30 602 H7 H7 H 0 1 N N N -3.593 -29.352 21.252 2.392 -2.177 0.651 H7 602 31 602 H8 H8 H 0 1 N N N -2.092 -30.324 21.415 2.208 -0.489 1.190 H8 602 32 602 H9 H9 H 0 1 N N N -3.314 -27.402 19.969 -1.194 -2.559 0.668 H9 602 33 602 H10 H10 H 0 1 N N N -0.037 -27.169 21.518 -0.226 0.616 0.598 H10 602 34 602 H11 H11 H 0 1 N N N 2.161 -28.184 22.104 -2.502 1.026 0.621 H11 602 35 602 H12 H12 H 0 1 N N N 2.333 -30.973 22.272 -4.281 -1.014 -0.436 H12 602 36 602 H13 H13 H 0 1 N N N 4.490 -31.637 22.358 -6.680 -0.822 0.646 H13 602 37 602 H14 H14 H 0 1 N N N 4.416 -32.708 19.593 -7.981 0.911 1.791 H14 602 38 602 H15 H15 H 0 1 N N N 5.115 -33.491 21.050 -7.092 2.242 0.929 H15 602 39 602 H16 H16 H 0 1 N N N 7.163 -32.522 20.379 -8.915 0.191 -0.210 H16 602 40 602 H18 H18 H 0 1 N N N 6.735 -30.978 22.118 -6.541 1.334 -1.583 H18 602 41 602 H19 H19 H 0 1 N N N 6.268 -29.835 20.814 -7.217 -0.350 -1.701 H19 602 42 602 H20 H20 H 0 1 N N N -1.987 -25.347 25.356 7.022 1.997 -0.832 H20 602 43 # 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 602 OAU CAS DOUB N N 1 602 OAN CAM DOUB N N 2 602 NAW CAV SING N N 3 602 NAW CAX SING N N 4 602 CAM N SING N N 5 602 CAV CAT SING N N 6 602 O C DOUB N N 7 602 CAS CAT SING N N 8 602 CAS NAR SING N N 9 602 CAX CAT SING N N 10 602 N CAD SING N N 11 602 N CA SING N N 12 602 C NAQ SING N N 13 602 C CA SING N N 14 602 NAR NAQ SING N N 15 602 CAD CAE SING N N 16 602 CA CB SING N N 17 602 CAE CAF SING N N 18 602 CAE NAG SING N N 19 602 CB CAF SING N N 20 602 OAL SAI DOUB N N 21 602 OAH NAG SING N N 22 602 OAH SAI SING N N 23 602 SAI OAK DOUB N N 24 602 SAI OAJ SING N N 25 602 NAG H1 SING N N 26 602 CAE H2 SING N N 27 602 CAF H3 SING N N 28 602 CAF H4 SING N N 29 602 CB H5 SING N N 30 602 CB H6 SING N N 31 602 CAD H7 SING N N 32 602 CAD H8 SING N N 33 602 CAM H9 SING N N 34 602 CA H10 SING N N 35 602 NAQ H11 SING N N 36 602 NAR H12 SING N N 37 602 CAT H13 SING N N 38 602 CAV H14 SING N N 39 602 CAV H15 SING N N 40 602 NAW H16 SING N N 41 602 CAX H18 SING N N 42 602 CAX H19 SING N N 43 602 OAJ H20 SING N N 44 # 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 602 InChI InChI 1.03 "InChI=1S/C11H19N5O7S/c17-6-16-5-8(15-23-24(20,21)22)1-2-9(16)11(19)14-13-10(18)7-3-12-4-7/h6-9,12,15H,1-5H2,(H,13,18)(H,14,19)(H,20,21,22)/t8-,9+/m1/s1" 602 InChIKey InChI 1.03 HAUQKJYOKXFFAB-BDAKNGLRSA-N 602 SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)C2CNC2" 602 SMILES CACTVS 3.385 "O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)C2CNC2" 602 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CNC2" 602 SMILES "OpenEye OEToolkits" 2.0.4 "C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CNC2" # 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 602 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 602 "Create component" 2015-12-14 RCSB 602 "Initial release" 2016-01-20 RCSB #