data_A1D7V
# 
_chem_comp.id                                    A1D7V 
_chem_comp.name                                  "(~{N}~{Z})-~{N}-[2-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]ethylidene]hydroxylamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-12 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        242.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7V 
_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        8Z15 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D7V CAC C1  C 0 1 Y N N N N N -25.169 35.816 -23.924 0.879  -1.670 0.114  CAC A1D7V 1  
A1D7V CAD C2  C 0 1 Y N N N N N -24.711 36.998 -23.399 1.691  -0.621 0.525  CAD A1D7V 2  
A1D7V CAE C3  C 0 1 Y N N N N N -23.524 36.927 -22.691 1.193  0.660  0.614  CAE A1D7V 3  
A1D7V CAF C4  C 0 1 Y N N N N N -22.872 35.773 -22.527 -0.137 0.908  0.290  CAF A1D7V 4  
A1D7V CAG C5  C 0 1 Y N N N N N -23.335 34.646 -23.026 -0.955 -0.158 -0.127 CAG A1D7V 5  
A1D7V CAH C6  C 0 1 Y N N N N N -24.459 34.650 -23.705 -0.430 -1.449 -0.210 CAH A1D7V 6  
A1D7V CAI C7  C 0 1 Y N N N N N -21.521 34.203 -21.977 -2.183 1.737  -0.130 CAI A1D7V 7  
A1D7V CAJ C8  C 0 1 Y N N N N N -22.499 33.686 -22.678 -2.274 0.423  -0.389 CAJ A1D7V 8  
A1D7V CAK C9  C 0 1 N N N N N N -22.631 32.206 -23.050 -3.501 -0.315 -0.861 CAK A1D7V 9  
A1D7V CAL C10 C 0 1 N N N N N N -23.155 31.374 -21.876 -4.219 -0.906 0.325  CAL A1D7V 10 
A1D7V CAM C11 C 0 1 N N N N N N -25.453 38.141 -23.667 3.132  -0.887 0.877  CAM A1D7V 11 
A1D7V CAN C12 C 0 1 N N N N N N -25.313 39.417 -22.784 3.986  -0.737 -0.355 CAN A1D7V 12 
A1D7V CAO C13 C 0 1 N N N N N N -25.259 40.724 -23.618 5.032  0.052  -0.335 CAO A1D7V 13 
A1D7V CAP C14 C 0 1 N N N N N N -25.311 40.593 -25.100 5.786  0.337  -1.608 CAP A1D7V 14 
A1D7V CAQ C15 C 0 1 N N N N N N -25.165 42.115 -23.056 5.482  0.674  0.962  CAQ A1D7V 15 
A1D7V NAA N1  N 0 1 Y N N N N N -21.772 35.482 -21.875 -0.913 2.045  0.276  NAA A1D7V 16 
A1D7V NAB N2  N 0 1 N N N N N N -22.658 30.149 -21.655 -5.454 -0.638 0.524  NAB A1D7V 17 
A1D7V OAR O1  O 0 1 N N N N N N -21.772 29.637 -22.404 -6.147 0.213  -0.371 OAR A1D7V 18 
A1D7V H1  H1  H 0 1 N N N N N N -26.079 35.797 -24.505 1.287  -2.668 0.045  H1  A1D7V 19 
A1D7V H2  H2  H 0 1 N N N N N N -23.114 37.828 -22.260 1.832  1.469  0.936  H2  A1D7V 20 
A1D7V H3  H3  H 0 1 N N N N N N -24.838 33.720 -24.102 -1.055 -2.269 -0.529 H3  A1D7V 21 
A1D7V H4  H4  H 0 1 N N N N N N -20.673 33.676 -21.564 -2.992 2.446  -0.229 H4  A1D7V 22 
A1D7V H5  H5  H 0 1 N N N N N N -23.329 32.111 -23.895 -4.164 0.378  -1.379 H5  A1D7V 23 
A1D7V H6  H6  H 0 1 N N N N N N -21.643 31.823 -23.346 -3.205 -1.113 -1.542 H6  A1D7V 24 
A1D7V H7  H7  H 0 1 N N N N N N -23.922 31.773 -21.229 -3.690 -1.555 1.008  H7  A1D7V 25 
A1D7V H8  H8  H 0 1 N N N N N N -25.201 38.443 -24.694 3.458  -0.175 1.635  H8  A1D7V 26 
A1D7V H9  H9  H 0 1 N N N N N N -26.511 37.844 -23.621 3.230  -1.901 1.266  H9  A1D7V 27 
A1D7V H10 H10 H 0 1 N N N N N N -25.259 39.394 -21.706 3.737  -1.279 -1.255 H10 A1D7V 28 
A1D7V H13 H13 H 0 1 N N N N N N -25.378 39.529 -25.372 6.575  -0.404 -1.737 H13 A1D7V 29 
A1D7V H14 H14 H 0 1 N N N N N N -26.193 41.126 -25.484 5.101  0.289  -2.454 H14 A1D7V 30 
A1D7V H15 H15 H 0 1 N N N N N N -24.400 41.027 -25.539 6.228  1.332  -1.554 H15 A1D7V 31 
A1D7V H16 H16 H 0 1 N N N N N N -25.135 42.066 -21.958 4.883  0.278  1.782  H16 A1D7V 32 
A1D7V H17 H17 H 0 1 N N N N N N -24.249 42.599 -23.427 6.532  0.439  1.133  H17 A1D7V 33 
A1D7V H18 H18 H 0 1 N N N N N N -26.042 42.698 -23.373 5.355  1.755  0.910  H18 A1D7V 34 
A1D7V H19 H19 H 0 1 N N N N N N -21.209 36.140 -21.375 -0.606 2.932  0.519  H19 A1D7V 35 
A1D7V H20 H20 H 0 1 N N N N N N -21.550 28.770 -22.086 -7.075 0.356  -0.139 H20 A1D7V 36 
# 
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 
A1D7V CAP CAO SING N N 1  
A1D7V CAC CAH DOUB Y N 2  
A1D7V CAC CAD SING Y N 3  
A1D7V CAH CAG SING Y N 4  
A1D7V CAM CAD SING N N 5  
A1D7V CAM CAN SING N N 6  
A1D7V CAO CAQ SING N N 7  
A1D7V CAO CAN DOUB N N 8  
A1D7V CAD CAE DOUB Y N 9  
A1D7V CAK CAJ SING N N 10 
A1D7V CAK CAL SING N N 11 
A1D7V CAG CAJ SING Y N 12 
A1D7V CAG CAF DOUB Y N 13 
A1D7V CAE CAF SING Y N 14 
A1D7V CAJ CAI DOUB Y N 15 
A1D7V CAF NAA SING Y N 16 
A1D7V OAR NAB SING N N 17 
A1D7V CAI NAA SING Y N 18 
A1D7V CAL NAB DOUB N Z 19 
A1D7V CAC H1  SING N N 20 
A1D7V CAE H2  SING N N 21 
A1D7V CAH H3  SING N N 22 
A1D7V CAI H4  SING N N 23 
A1D7V CAK H5  SING N N 24 
A1D7V CAK H6  SING N N 25 
A1D7V CAL H7  SING N N 26 
A1D7V CAM H8  SING N N 27 
A1D7V CAM H9  SING N N 28 
A1D7V CAN H10 SING N N 29 
A1D7V CAP H13 SING N N 30 
A1D7V CAP H14 SING N N 31 
A1D7V CAP H15 SING N N 32 
A1D7V CAQ H16 SING N N 33 
A1D7V CAQ H17 SING N N 34 
A1D7V CAQ H18 SING N N 35 
A1D7V NAA H19 SING N N 36 
A1D7V OAR H20 SING N N 37 
# 
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 
A1D7V InChI            InChI                1.06  "InChI=1S/C15H18N2O/c1-11(2)3-4-12-5-6-14-13(7-8-17-18)10-16-15(14)9-12/h3,5-6,8-10,16,18H,4,7H2,1-2H3/b17-8-" 
A1D7V InChIKey         InChI                1.06  DBTCDTYONKJKNS-IUXPMGMMSA-N                                                                                    
A1D7V SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCc1ccc2c(C\C=N/O)c[nH]c2c1"                                                                            
A1D7V SMILES           CACTVS               3.385 "CC(C)=CCc1ccc2c(CC=NO)c[nH]c2c1"                                                                              
A1D7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCc1ccc2c(c1)[nH]cc2C/C=N\O)C"                                                                            
A1D7V SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCc1ccc2c(c1)[nH]cc2CC=NO)C"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1D7V 
_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        "(~{N}~{Z})-~{N}-[2-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]ethylidene]hydroxylamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7V "Create component" 2024-04-12 PDBC 
A1D7V "Modify formula"   2024-07-18 PDBE 
A1D7V "Initial release"  2025-02-19 RCSB 
# 
