data_A1EOA
# 
_chem_comp.id                                    A1EOA 
_chem_comp.name                                  "3-[bis(thiophen-3-ylmethyl)amino]-1~{H}-pyrazole-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-27 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        319.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EOA 
_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        9JKS 
_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 
A1EOA C02 C1  C 0 1 N N N N N N 142.647 127.038 101.858 2.981  -3.192 0.452  C02 A1EOA 1  
A1EOA C04 C2  C 0 1 Y N N N N N 143.524 126.872 100.621 1.877  -2.381 -0.080 C04 A1EOA 2  
A1EOA C07 C3  C 0 1 Y N N N N N 145.244 126.920 99.224  0.336  -0.775 -0.356 C07 A1EOA 3  
A1EOA C08 C4  C 0 1 Y N N N N N 144.850 127.251 100.508 1.376  -1.217 0.468  C08 A1EOA 4  
A1EOA C10 C5  C 0 1 N N N N N N 147.132 126.126 97.777  -0.111 1.289  0.947  C10 A1EOA 5  
A1EOA C11 C6  C 0 1 Y N N N N N 147.971 125.141 98.589  0.832  2.355  0.451  C11 A1EOA 6  
A1EOA C12 C7  C 0 1 Y N N N N N 148.698 124.125 97.991  2.157  2.246  0.556  C12 A1EOA 7  
A1EOA C14 C8  C 0 1 Y N N N N N 148.851 124.246 100.559 1.353  4.356  -0.536 C14 A1EOA 8  
A1EOA C15 C9  C 0 1 Y N N N N N 148.049 125.209 99.971  0.388  3.518  -0.155 C15 A1EOA 9  
A1EOA C16 C10 C 0 1 N N N N N N 147.326 128.319 98.979  -1.570 0.664  -1.033 C16 A1EOA 10 
A1EOA C17 C11 C 0 1 Y N N N N N 146.541 129.605 98.750  -2.823 0.057  -0.456 C17 A1EOA 11 
A1EOA C18 C12 C 0 1 Y N N N N N 146.326 130.517 99.769  -3.631 0.725  0.368  C18 A1EOA 12 
A1EOA C20 C13 C 0 1 Y N N N N N 145.329 131.163 97.475  -4.358 -1.618 -0.154 C20 A1EOA 13 
A1EOA C21 C14 C 0 1 Y N N N N N 146.011 129.958 97.521  -3.225 -1.235 -0.747 C21 A1EOA 14 
A1EOA N05 N1  N 0 1 Y N N N N N 143.152 126.343 99.471  1.157  -2.634 -1.215 N05 A1EOA 15 
A1EOA N06 N2  N 0 1 Y N N N N N 144.211 126.371 98.613  0.205  -1.616 -1.356 N06 A1EOA 16 
A1EOA N09 N3  N 0 1 N N N N N N 146.562 127.129 98.656  -0.436 0.375  -0.150 N09 A1EOA 17 
A1EOA O01 O1  O 0 1 N N N N N N 141.582 126.378 101.968 3.546  -2.853 1.474  O01 A1EOA 18 
A1EOA O03 O2  O 0 1 N N N N N N 142.993 127.835 102.769 3.363  -4.315 -0.189 O03 A1EOA 19 
A1EOA S13 S1  S 0 1 Y N N N N N 149.476 123.278 99.277  2.922  3.674  -0.129 S13 A1EOA 20 
A1EOA S19 S2  S 0 1 Y N N N N N 145.417 131.805 99.073  -4.982 -0.301 0.830  S19 A1EOA 21 
A1EOA H1  H1  H 0 1 N N N N N N 145.457 127.714 101.272 1.724  -0.735 1.369  H1  A1EOA 22 
A1EOA H2  H2  H 0 1 N N N N N N 147.770 126.618 97.028  0.363  0.733  1.756  H2  A1EOA 23 
A1EOA H3  H3  H 0 1 N N N N N N 146.321 125.583 97.269  -1.025 1.755  1.315  H3  A1EOA 24 
A1EOA H4  H4  H 0 1 N N N N N N 148.764 123.907 96.935  2.680  1.410  0.996  H4  A1EOA 25 
A1EOA H5  H5  H 0 1 N N N N N N 149.047 124.125 101.614 1.195  5.307  -1.023 H5  A1EOA 26 
A1EOA H6  H6  H 0 1 N N N N N N 147.524 125.957 100.546 -0.660 3.731  -0.307 H6  A1EOA 27 
A1EOA H7  H7  H 0 1 N N N N N N 147.621 128.271 100.038 -1.380 0.239  -2.018 H7  A1EOA 28 
A1EOA H8  H8  H 0 1 N N N N N N 148.227 128.340 98.348  -1.696 1.743  -1.120 H8  A1EOA 29 
A1EOA H9  H9  H 0 1 N N N N N N 146.660 130.437 100.793 -3.478 1.741  0.701  H9  A1EOA 30 
A1EOA H10 H10 H 0 1 N N N N N N 144.844 131.607 96.618  -4.821 -2.587 -0.264 H10 A1EOA 31 
A1EOA H11 H11 H 0 1 N N N N N N 146.123 129.331 96.649  -2.664 -1.885 -1.402 H11 A1EOA 32 
A1EOA H12 H12 H 0 1 N N N N N N 142.243 125.981 99.263  1.284  -3.385 -1.816 H12 A1EOA 33 
A1EOA H13 H13 H 0 1 N N N N N N 142.346 127.821 103.465 4.091  -4.817 0.202  H13 A1EOA 34 
# 
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 
A1EOA C20 C21 DOUB Y N 1  
A1EOA C20 S19 SING Y N 2  
A1EOA C21 C17 SING Y N 3  
A1EOA C10 C11 SING N N 4  
A1EOA C10 N09 SING N N 5  
A1EOA C12 C11 DOUB Y N 6  
A1EOA C12 S13 SING Y N 7  
A1EOA C11 C15 SING Y N 8  
A1EOA N06 C07 DOUB Y N 9  
A1EOA N06 N05 SING Y N 10 
A1EOA N09 C16 SING N N 11 
A1EOA N09 C07 SING N N 12 
A1EOA C17 C16 SING N N 13 
A1EOA C17 C18 DOUB Y N 14 
A1EOA S19 C18 SING Y N 15 
A1EOA C07 C08 SING Y N 16 
A1EOA S13 C14 SING Y N 17 
A1EOA N05 C04 SING Y N 18 
A1EOA C15 C14 DOUB Y N 19 
A1EOA C08 C04 DOUB Y N 20 
A1EOA C04 C02 SING N N 21 
A1EOA C02 O01 DOUB N N 22 
A1EOA C02 O03 SING N N 23 
A1EOA C08 H1  SING N N 24 
A1EOA C10 H2  SING N N 25 
A1EOA C10 H3  SING N N 26 
A1EOA C12 H4  SING N N 27 
A1EOA C14 H5  SING N N 28 
A1EOA C15 H6  SING N N 29 
A1EOA C16 H7  SING N N 30 
A1EOA C16 H8  SING N N 31 
A1EOA C18 H9  SING N N 32 
A1EOA C20 H10 SING N N 33 
A1EOA C21 H11 SING N N 34 
A1EOA N05 H12 SING N N 35 
A1EOA O03 H13 SING N N 36 
# 
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 
A1EOA InChI            InChI                1.06  "InChI=1S/C14H13N3O2S2/c18-14(19)12-5-13(16-15-12)17(6-10-1-3-20-8-10)7-11-2-4-21-9-11/h1-5,8-9H,6-7H2,(H,15,16)(H,18,19)" 
A1EOA InChIKey         InChI                1.06  SQUDZZYXGWLQLZ-UHFFFAOYSA-N                                                                                                
A1EOA SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1[nH]nc(c1)N(Cc2cscc2)Cc3cscc3"                                                                                    
A1EOA SMILES           CACTVS               3.385 "OC(=O)c1[nH]nc(c1)N(Cc2cscc2)Cc3cscc3"                                                                                    
A1EOA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cscc1CN(Cc2ccsc2)c3cc([nH]n3)C(=O)O"                                                                                    
A1EOA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cscc1CN(Cc2ccsc2)c3cc([nH]n3)C(=O)O"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EOA 
_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        "3-[bis(thiophen-3-ylmethyl)amino]-1~{H}-pyrazole-5-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EOA "Create component" 2025-03-27 PDBC 
A1EOA "Modify synonyms"  2025-06-12 PDBE 
A1EOA "Initial release"  2025-10-29 RCSB 
# 
