data_5M2
# 
_chem_comp.id                                    5M2 
_chem_comp.name                                  "(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-21 
_chem_comp.pdbx_modified_date                    2016-10-21 
_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                        245.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5M2 
_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        5ECV 
_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 
5M2 C10 C1  C 0 1 Y N N 31.898 74.970 61.556 -3.011 0.324  -0.031 C10 5M2 1  
5M2 C13 C2  C 0 1 N N N 35.124 78.148 62.842 1.898  -0.320 -0.003 C13 5M2 2  
5M2 C01 C3  C 0 1 N N N 32.109 76.924 60.303 -1.533 2.359  -0.085 C01 5M2 3  
5M2 C02 C4  C 0 1 Y N N 32.583 76.014 61.309 -1.729 0.866  -0.021 C02 5M2 4  
5M2 C03 C5  C 0 1 Y N N 33.824 76.235 62.071 -0.628 0.015  0.048  C03 5M2 5  
5M2 C04 C6  C 0 1 Y N N 34.224 75.329 63.014 -0.817 -1.373 0.107  C04 5M2 6  
5M2 C05 C7  C 0 1 Y N N 33.530 74.245 63.301 -2.071 -1.906 0.098  C05 5M2 7  
5M2 C06 C8  C 0 1 Y N N 32.357 74.034 62.590 -3.187 -1.073 0.030  C06 5M2 8  
5M2 N07 N1  N 0 1 Y N N 31.504 73.059 62.662 -4.540 -1.311 0.004  N07 5M2 9  
5M2 C08 C9  C 0 1 Y N N 30.412 73.315 61.682 -5.222 -0.127 -0.070 C08 5M2 10 
5M2 C09 C10 C 0 1 Y N N 30.639 74.426 61.037 -4.358 0.899  -0.099 C09 5M2 11 
5M2 C11 C11 C 0 1 N N N 34.706 77.405 61.844 0.738  0.575  0.058  C11 5M2 12 
5M2 O12 O1  O 0 1 N N N 35.108 77.635 60.577 0.901  1.780  0.118  O12 5M2 13 
5M2 C14 C12 C 0 1 N N N 36.345 79.166 62.716 3.150  0.194  0.006  C14 5M2 14 
5M2 O15 O2  O 0 1 N N N 36.601 79.697 61.456 3.332  1.533  0.073  O15 5M2 15 
5M2 C16 C13 C 0 1 N N N 37.588 79.085 63.682 4.322  -0.710 -0.056 C16 5M2 16 
5M2 O17 O3  O 0 1 N N N 38.718 79.290 63.137 4.159  -1.912 -0.116 O17 5M2 17 
5M2 O18 O4  O 0 1 N N N 37.343 78.774 64.893 5.568  -0.199 -0.046 O18 5M2 18 
5M2 H1  H1  H 0 1 N N N 34.618 78.066 63.792 1.753  -1.389 -0.057 H1  5M2 19 
5M2 H2  H2  H 0 1 N N N 31.454 77.676 60.767 -1.395 2.750  0.923  H2  5M2 20 
5M2 H3  H3  H 0 1 N N N 32.966 77.426 59.830 -0.653 2.585  -0.686 H3  5M2 21 
5M2 H4  H4  H 0 1 N N N 31.544 76.366 59.541 -2.411 2.821  -0.537 H4  5M2 22 
5M2 H5  H5  H 0 1 N N N 35.147 75.509 63.546 0.041  -2.028 0.159  H5  5M2 23 
5M2 H6  H6  H 0 1 N N N 33.861 73.550 64.058 -2.202 -2.977 0.143  H6  5M2 24 
5M2 H7  H7  H 0 1 N N N 31.569 72.269 63.272 -4.950 -2.190 0.033  H7  5M2 25 
5M2 H8  H8  H 0 1 N N N 29.557 72.674 61.528 -6.298 -0.033 -0.104 H8  5M2 26 
5M2 H9  H9  H 0 1 N N N 30.018 74.862 60.268 -4.608 1.948  -0.156 H9  5M2 27 
5M2 H12 H12 H 0 1 N N N 36.177 79.163 60.795 4.260  1.804  0.075  H12 5M2 28 
5M2 H13 H13 H 0 1 N N N 38.159 78.709 65.375 6.301  -0.828 -0.089 H13 5M2 29 
# 
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 
5M2 C01 C02 SING N N 1  
5M2 O12 C11 DOUB N N 2  
5M2 C09 C10 SING Y N 3  
5M2 C09 C08 DOUB Y N 4  
5M2 C02 C10 DOUB Y N 5  
5M2 C02 C03 SING Y N 6  
5M2 O15 C14 SING N N 7  
5M2 C10 C06 SING Y N 8  
5M2 C08 N07 SING Y N 9  
5M2 C11 C03 SING N N 10 
5M2 C11 C13 SING N N 11 
5M2 C03 C04 DOUB Y N 12 
5M2 C06 N07 SING Y N 13 
5M2 C06 C05 DOUB Y N 14 
5M2 C14 C13 DOUB N Z 15 
5M2 C14 C16 SING N N 16 
5M2 C04 C05 SING Y N 17 
5M2 O17 C16 DOUB N N 18 
5M2 C16 O18 SING N N 19 
5M2 C13 H1  SING N N 20 
5M2 C01 H2  SING N N 21 
5M2 C01 H3  SING N N 22 
5M2 C01 H4  SING N N 23 
5M2 C04 H5  SING N N 24 
5M2 C05 H6  SING N N 25 
5M2 N07 H7  SING N N 26 
5M2 C08 H8  SING N N 27 
5M2 C09 H9  SING N N 28 
5M2 O15 H12 SING N N 29 
5M2 O18 H13 SING N N 30 
# 
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 
5M2 InChI            InChI                1.03  "InChI=1S/C13H11NO4/c1-7-8-4-5-14-10(8)3-2-9(7)11(15)6-12(16)13(17)18/h2-6,14,16H,1H3,(H,17,18)/b12-6-" 
5M2 InChIKey         InChI                1.03  QJSXAVSRYGOMTR-SDQBBNPISA-N                                                                             
5M2 SMILES_CANONICAL CACTVS               3.385 "Cc1c(ccc2[nH]ccc12)C(=O)\C=C(/O)C(O)=O"                                                                
5M2 SMILES           CACTVS               3.385 "Cc1c(ccc2[nH]ccc12)C(=O)C=C(O)C(O)=O"                                                                  
5M2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2cc[nH]c2ccc1C(=O)/C=C(/C(=O)O)\O"                                                                 
5M2 SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1c2cc[nH]c2ccc1C(=O)C=C(C(=O)O)O"                                                                    
# 
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 
5M2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic 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 
5M2 "Create component" 2015-10-21 RCSB 
5M2 "Initial release"  2016-10-26 RCSB 
# 
