data_A1LW0
# 
_chem_comp.id                                    A1LW0 
_chem_comp.name                                  "2-methyl-1-nitro-3-[(tetrahydro-3-furanyl) methyl] guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         dinotefuran 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-25 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        202.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LW0 
_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        8XSU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1LW0 C4  C1  C 0  1 N N S N N N -45.462 -24.812 5.489 -2.304 -0.142 -0.534 C4  A1LW0 1  
A1LW0 C5  C2  C 0  1 N N N N N N -45.612 -24.255 6.911 -3.456 0.889  -0.612 C5  A1LW0 2  
A1LW0 C6  C3  C 0  1 N N N N N N -44.814 -25.219 7.706 -4.674 0.139  -0.039 C6  A1LW0 3  
A1LW0 C7  C4  C 0  1 N N N N N N -43.988 -25.192 5.537 -2.827 -1.132 0.539  C7  A1LW0 4  
A1LW0 N1  N1  N 0  1 N N N N N N -46.974 -24.803 1.612 1.608  1.223  0.460  N1  A1LW0 5  
A1LW0 N2  N2  N 0  1 N N N N N N -48.898 -25.409 2.802 2.364  -0.944 0.028  N2  A1LW0 6  
A1LW0 C3  C5  C 0  1 N N N N N N -45.912 -23.902 4.360 -1.005 0.524  -0.076 C3  A1LW0 7  
A1LW0 N3  N3  N 1  1 N N N N N N -49.390 -26.122 1.763 3.577  -0.527 -0.110 N3  A1LW0 8  
A1LW0 C1  C6  C 0  1 N N N N N N -45.758 -24.066 1.355 0.549  2.230  0.364  C1  A1LW0 9  
A1LW0 C2  C7  C 0  1 N N N N N N -47.683 -24.781 2.758 1.354  -0.058 0.120  C2  A1LW0 10 
A1LW0 O1  O1  O 0  1 N N N N N N -48.776 -26.246 0.683 3.797  0.659  -0.283 O1  A1LW0 11 
A1LW0 O2  O2  O -1 1 N N N N N N -50.504 -26.684 1.866 4.502  -1.319 -0.069 O2  A1LW0 12 
A1LW0 N4  N4  N 0  1 N N N N N N -47.243 -24.343 3.962 0.087  -0.451 -0.127 N4  A1LW0 13 
A1LW0 O3  O3  O 0  1 N N N N N N -43.776 -25.720 6.848 -4.245 -1.196 0.275  O3  A1LW0 14 
A1LW0 H8  H1  H 0  1 N N N N N N -46.048 -25.741 5.429 -2.166 -0.644 -1.491 H8  A1LW0 15 
A1LW0 H10 H2  H 0  1 N N N N N N -45.201 -23.238 6.987 -3.227 1.764  -0.004 H10 A1LW0 16 
A1LW0 H9  H3  H 0  1 N N N N N N -46.665 -24.250 7.229 -3.639 1.179  -1.647 H9  A1LW0 17 
A1LW0 H12 H4  H 0  1 N N N N N N -44.372 -24.714 8.577 -5.026 0.638  0.864  H12 A1LW0 18 
A1LW0 H11 H5  H 0  1 N N N N N N -45.453 -26.047 8.047 -5.472 0.107  -0.781 H11 A1LW0 19 
A1LW0 H14 H6  H 0  1 N N N N N N -43.356 -24.307 5.372 -2.368 -2.112 0.412  H14 A1LW0 20 
A1LW0 H13 H7  H 0  1 N N N N N N -43.761 -25.952 4.775 -2.637 -0.747 1.541  H13 A1LW0 21 
A1LW0 H4  H8  H 0  1 N N N N N N -47.321 -25.381 0.873 2.493  1.476  0.767  H4  A1LW0 22 
A1LW0 H7  H9  H 0  1 N N N N N N -45.218 -23.982 3.511 -0.775 1.362  -0.733 H7  A1LW0 23 
A1LW0 H6  H10 H 0  1 N N N N N N -45.948 -22.859 4.707 -1.123 0.885  0.946  H6  A1LW0 24 
A1LW0 H1  H11 H 0  1 N N N N N N -45.406 -24.282 0.335 0.949  3.205  0.643  H1  A1LW0 25 
A1LW0 H3  H12 H 0  1 N N N N N N -45.955 -22.988 1.455 0.177  2.270  -0.660 H3  A1LW0 26 
A1LW0 H2  H13 H 0  1 N N N N N N -44.987 -24.367 2.080 -0.266 1.966  1.037  H2  A1LW0 27 
A1LW0 H5  H15 H 0  1 N N N N N N -47.934 -24.319 4.685 -0.100 -1.379 -0.339 H5  A1LW0 28 
# 
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 
A1LW0 C1 N1  SING N N 1  
A1LW0 N1 C2  SING N N 2  
A1LW0 C2 N2  DOUB N E 3  
A1LW0 N2 N3  SING N N 4  
A1LW0 N3 O1  DOUB N N 5  
A1LW0 N3 O2  SING N N 6  
A1LW0 C2 N4  SING N N 7  
A1LW0 N4 C3  SING N N 8  
A1LW0 C3 C4  SING N N 9  
A1LW0 C4 C5  SING N N 10 
A1LW0 C5 C6  SING N N 11 
A1LW0 C6 O3  SING N N 12 
A1LW0 O3 C7  SING N N 13 
A1LW0 C4 C7  SING N N 14 
A1LW0 C4 H8  SING N N 15 
A1LW0 C5 H10 SING N N 16 
A1LW0 C5 H9  SING N N 17 
A1LW0 C6 H12 SING N N 18 
A1LW0 C6 H11 SING N N 19 
A1LW0 C7 H14 SING N N 20 
A1LW0 C7 H13 SING N N 21 
A1LW0 N1 H4  SING N N 22 
A1LW0 C3 H7  SING N N 23 
A1LW0 C3 H6  SING N N 24 
A1LW0 C1 H1  SING N N 25 
A1LW0 C1 H3  SING N N 26 
A1LW0 C1 H2  SING N N 27 
A1LW0 N4 H5  SING N N 28 
# 
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 
A1LW0 InChI            InChI                1.06  "InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/t6-/m0/s1" 
A1LW0 InChIKey         InChI                1.06  YKBZOVFACRVRJN-LURJTMIESA-N                                                                  
A1LW0 SMILES_CANONICAL CACTVS               3.385 "CN\C(NC[C@@H]1CCOC1)=N/[N+]([O-])=O"                                                        
A1LW0 SMILES           CACTVS               3.385 "CNC(NC[CH]1CCOC1)=N[N+]([O-])=O"                                                            
A1LW0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN/C(=N\[N+](=O)[O-])/NC[C@@H]1CCOC1"                                                       
A1LW0 SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=N[N+](=O)[O-])NCC1CCOC1"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LW0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-methyl-2-nitro-3-[[(3~{S})-oxolan-3-yl]methyl]guanidine" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LW0 
_pdbx_chem_comp_synonyms.name         dinotefuran 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LW0 "Create component"   2024-01-25 PDBJ 
A1LW0 "Modify coordinates" 2024-02-13 PDBJ 
A1LW0 "Initial release"    2024-12-18 RCSB 
# 
