data_9CP # _chem_comp.id 9CP _chem_comp.name "(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-19 _chem_comp.pdbx_modified_date 2017-06-02 _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 279.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CP _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 5VFD _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 9CP C1 C1 C 0 1 N N S -31.810 0.680 7.010 -2.799 -0.462 -0.670 C1 9CP 1 9CP C2 C2 C 0 1 N N N -29.862 -0.418 8.075 -3.077 1.826 0.184 C2 9CP 2 9CP C3 C3 C 0 1 N N N -30.707 1.739 9.011 -0.889 1.170 -0.730 C3 9CP 3 9CP O4 O1 O 0 1 N N N -32.342 -2.033 12.290 4.186 1.419 -0.187 O4 9CP 4 9CP O5 O2 O 0 1 N N N -30.484 -1.986 10.777 3.764 -0.664 -1.206 O5 9CP 5 9CP C7 C4 C 0 1 N N N -34.509 1.849 9.573 0.388 -2.296 0.406 C7 9CP 6 9CP S S1 S 0 1 N N N -31.898 -2.078 10.925 3.789 -0.028 0.064 S 9CP 7 9CP O3 O3 O 0 1 N N N -32.495 -3.123 10.153 4.592 -0.482 1.145 O3 9CP 8 9CP O2 O4 O 0 1 N N N -32.381 -0.642 10.180 2.353 -0.020 0.570 O2 9CP 9 9CP N2 N1 N 0 1 N N N -31.933 0.583 10.814 1.358 0.234 -0.472 N2 9CP 10 9CP C4 C5 C 0 1 N N R -31.997 1.663 9.818 -0.001 0.227 0.087 C4 9CP 11 9CP N1 N2 N 0 1 N N N -30.711 0.634 8.003 -2.292 0.887 -0.380 N1 9CP 12 9CP O1 O5 O 0 1 N N N -29.921 -1.377 7.304 -2.660 2.955 0.333 O1 9CP 13 9CP C5 C6 C 0 1 N N N -33.207 1.492 8.917 -0.546 -1.169 0.048 C5 9CP 14 9CP C6 C7 C 0 1 N N N -33.122 1.069 7.659 -1.763 -1.475 -0.272 C6 9CP 15 9CP C C8 C 0 1 N N N -31.437 1.627 5.827 -4.065 -0.702 0.113 C 9CP 16 9CP O O6 O 0 1 N N N -31.184 2.818 6.019 -4.159 -0.299 1.252 O 9CP 17 9CP N N3 N 0 1 N N N -31.382 1.062 4.632 -5.092 -1.366 -0.454 N 9CP 18 9CP H1 H1 H 0 1 N N N -31.932 -0.329 6.590 -3.007 -0.552 -1.736 H1 9CP 19 9CP H2 H2 H 0 1 N N N -29.101 -0.416 8.841 -4.078 1.574 0.502 H2 9CP 20 9CP H3 H3 H 0 1 N N N -29.843 1.626 9.682 -0.649 2.205 -0.488 H3 9CP 21 9CP H4 H4 H 0 1 N N N -30.648 2.710 8.497 -0.731 0.994 -1.795 H4 9CP 22 9CP H5 H5 H 0 1 N N N -34.323 2.169 10.609 0.334 -2.486 1.478 H5 9CP 23 9CP H6 H6 H 0 1 N N N -34.987 2.668 9.016 0.098 -3.195 -0.137 H6 9CP 24 9CP H7 H7 H 0 1 N N N -35.172 0.971 9.575 1.408 -2.022 0.137 H7 9CP 25 9CP H8 H8 H 0 1 N N N -30.992 0.474 11.136 1.443 -0.433 -1.224 H8 9CP 26 9CP H9 H9 H 0 1 N N N -32.111 2.618 10.352 0.032 0.570 1.121 H9 9CP 27 9CP H10 H10 H 0 1 N N N -34.028 1.000 7.075 -2.049 -2.516 -0.251 H10 9CP 28 9CP H11 H11 H 0 1 N N N -31.126 1.606 3.833 -5.906 -1.521 0.049 H11 9CP 29 9CP H12 H12 H 0 1 N N N -31.597 0.091 4.528 -5.016 -1.689 -1.366 H12 9CP 30 9CP H13 H13 H 0 1 N N N -31.591 -1.947 12.865 5.090 1.528 -0.514 H13 9CP 31 # 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 9CP N C SING N N 1 9CP C O DOUB N N 2 9CP C C1 SING N N 3 9CP C1 C6 SING N N 4 9CP C1 N1 SING N N 5 9CP O1 C2 DOUB N N 6 9CP C6 C5 DOUB N N 7 9CP N1 C2 SING N N 8 9CP N1 C3 SING N N 9 9CP C5 C7 SING N N 10 9CP C5 C4 SING N N 11 9CP C3 C4 SING N N 12 9CP C4 N2 SING N N 13 9CP O3 S DOUB N N 14 9CP O2 N2 SING N N 15 9CP O2 S SING N N 16 9CP O5 S DOUB N N 17 9CP S O4 SING N N 18 9CP C1 H1 SING N N 19 9CP C2 H2 SING N N 20 9CP C3 H3 SING N N 21 9CP C3 H4 SING N N 22 9CP C7 H5 SING N N 23 9CP C7 H6 SING N N 24 9CP C7 H7 SING N N 25 9CP N2 H8 SING N N 26 9CP C4 H9 SING N N 27 9CP C6 H10 SING N N 28 9CP N H11 SING N N 29 9CP N H12 SING N N 30 9CP O4 H13 SING N N 31 # 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 9CP SMILES ACDLabs 12.01 "C1(C=C(C)C(CN1C=O)NOS(O)(=O)=O)C(=O)N" 9CP InChI InChI 1.03 "InChI=1S/C8H13N3O6S/c1-5-2-7(8(9)13)11(4-12)3-6(5)10-17-18(14,15)16/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7-/m0/s1" 9CP InChIKey InChI 1.03 XVMABMMPQCPJKI-BQBZGAKWSA-N 9CP SMILES_CANONICAL CACTVS 3.385 "CC1=C[C@H](N(C[C@@H]1NO[S](O)(=O)=O)C=O)C(N)=O" 9CP SMILES CACTVS 3.385 "CC1=C[CH](N(C[CH]1NO[S](O)(=O)=O)C=O)C(N)=O" 9CP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N" 9CP SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)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 9CP "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide" 9CP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(3~{R},6~{S})-6-aminocarbonyl-1-methanoyl-4-methyl-3,6-dihydro-2~{H}-pyridin-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 9CP "Create component" 2017-04-19 RCSB 9CP "Initial release" 2017-06-07 RCSB #