data_E7E
# 
_chem_comp.id                                    E7E 
_chem_comp.name                                  "~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-26 
_chem_comp.pdbx_modified_date                    2018-06-01 
_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                        308.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E7E 
_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        6FTZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
E7E C1  C1  C 0 1 Y N N 2.073 9.551  2.051  -0.924 2.763  -0.389 C1  E7E 1  
E7E C2  C2  C 0 1 Y N N 1.425 10.808 2.111  -2.160 3.368  -0.550 C2  E7E 2  
E7E C3  C3  C 0 1 Y N N 2.125 12.002 1.854  -3.323 2.632  -0.473 C3  E7E 3  
E7E C13 C4  C 0 1 N N N 4.180 8.083  1.663  0.477  0.751  0.018  C13 E7E 4  
E7E C16 C5  C 0 1 Y N N 3.973 5.578  1.522  2.843  0.897  0.204  C16 E7E 5  
E7E C17 C6  C 0 1 Y N N 3.064 4.587  1.138  3.080  -0.418 -0.175 C17 E7E 6  
E7E C18 C7  C 0 1 Y N N 4.721 2.857  1.463  5.298  -0.273 0.715  C18 E7E 7  
E7E C19 C8  C 0 1 Y N N 5.657 3.825  1.854  5.068  1.038  1.089  C19 E7E 8  
E7E C20 C9  C 0 1 Y N N 3.420 3.227  1.092  4.306  -0.999 0.081  C20 E7E 9  
E7E C21 C10 C 0 1 Y N N 5.285 5.184  1.885  3.843  1.625  0.836  C21 E7E 10 
E7E C22 C11 C 0 1 N N N 2.339 2.208  0.699  4.564  -2.425 -0.330 C22 E7E 11 
E7E C4  C12 C 0 1 Y N N 3.446 9.421  1.713  -0.839 1.396  -0.154 C4  E7E 12 
E7E C5  C13 C 0 1 Y N N 4.122 10.635 1.472  -2.024 0.629  -0.079 C5  E7E 13 
E7E C6  C14 C 0 1 Y N N 3.488 11.876 1.532  -3.271 1.262  -0.232 C6  E7E 14 
E7E N7  N1  N 0 1 Y N N 4.384 12.846 1.273  -4.240 0.292  -0.115 N7  E7E 15 
E7E C8  C15 C 0 1 Y N N 5.575 12.361 1.010  -3.627 -0.923 0.106  C8  E7E 16 
E7E C9  C16 C 0 1 Y N N 5.534 11.021 1.105  -2.280 -0.740 0.153  C9  E7E 17 
E7E C10 C17 C 0 1 N N N 6.792 13.150 0.696  -4.322 -2.207 0.296  C10 E7E 18 
E7E N11 N2  N 0 1 N N N 6.769 14.496 0.616  -5.667 -2.263 0.226  N11 E7E 19 
E7E O12 O1  O 0 1 N N N 7.844 12.543 0.535  -3.682 -3.218 0.516  O12 E7E 20 
E7E O14 O2  O 0 1 N N N 5.400 8.108  1.757  0.545  -0.445 0.224  O14 E7E 21 
E7E N15 N3  N 0 1 N N N 3.479 6.919  1.548  1.603  1.489  -0.054 N15 E7E 22 
E7E N23 N4  N 0 1 N N N 2.627 0.848  1.189  5.112  -2.451 -1.693 N23 E7E 23 
E7E H1  H1  H 0 1 N N N 1.503 8.660  2.270  -0.024 3.355  -0.452 H1  E7E 24 
E7E H2  H2  H 0 1 N N N 0.375 10.852 2.358  -2.213 4.431  -0.737 H2  E7E 25 
E7E H3  H3  H 0 1 N N N 1.640 12.966 1.902  -4.278 3.120  -0.600 H3  E7E 26 
E7E H4  H4  H 0 1 N N N 2.058 4.875  0.869  2.306  -0.985 -0.670 H4  E7E 27 
E7E H5  H5  H 0 1 N N N 5.005 1.815  1.447  6.256  -0.729 0.914  H5  E7E 28 
E7E H6  H6  H 0 1 N N N 6.659 3.530  2.130  5.845  1.604  1.581  H6  E7E 29 
E7E H7  H7  H 0 1 N N N 6.005 5.930  2.187  3.664  2.649  1.128  H7  E7E 30 
E7E H8  H8  H 0 1 N N N 1.377 2.536  1.120  5.278  -2.878 0.357  H8  E7E 31 
E7E H9  H9  H 0 1 N N N 2.267 2.178  -0.398 3.629  -2.986 -0.304 H9  E7E 32 
E7E H10 H10 H 0 1 N N N 4.168 13.822 1.280  -5.197 0.439  -0.177 H10 E7E 33 
E7E H11 H11 H 0 1 N N N 6.361 10.344 0.947  -1.538 -1.509 0.311  H11 E7E 34 
E7E H12 H12 H 0 1 N N N 7.611 15.000 0.425  -6.177 -1.456 0.051  H12 E7E 35 
E7E H13 H13 H 0 1 N N N 5.910 14.990 0.748  -6.124 -3.109 0.351  H13 E7E 36 
E7E H14 H14 H 0 1 N N N 2.487 7.017  1.472  1.553  2.429  -0.285 H14 E7E 37 
E7E H15 H15 H 0 1 N N N 1.894 0.229  0.906  5.945  -1.885 -1.758 H15 E7E 38 
E7E H16 H16 H 0 1 N N N 3.496 0.533  0.807  5.293  -3.397 -1.992 H16 E7E 39 
# 
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 
E7E O12 C10 DOUB N N 1  
E7E N11 C10 SING N N 2  
E7E C10 C8  SING N N 3  
E7E C22 C20 SING N N 4  
E7E C22 N23 SING N N 5  
E7E C8  C9  DOUB Y N 6  
E7E C8  N7  SING Y N 7  
E7E C20 C17 DOUB Y N 8  
E7E C20 C18 SING Y N 9  
E7E C9  C5  SING Y N 10 
E7E C17 C16 SING Y N 11 
E7E N7  C6  SING Y N 12 
E7E C18 C19 DOUB Y N 13 
E7E C5  C6  DOUB Y N 14 
E7E C5  C4  SING Y N 15 
E7E C16 N15 SING N N 16 
E7E C16 C21 DOUB Y N 17 
E7E C6  C3  SING Y N 18 
E7E N15 C13 SING N N 19 
E7E C13 C4  SING N N 20 
E7E C13 O14 DOUB N N 21 
E7E C4  C1  DOUB Y N 22 
E7E C19 C21 SING Y N 23 
E7E C3  C2  DOUB Y N 24 
E7E C1  C2  SING Y N 25 
E7E C1  H1  SING N N 26 
E7E C2  H2  SING N N 27 
E7E C3  H3  SING N N 28 
E7E C17 H4  SING N N 29 
E7E C18 H5  SING N N 30 
E7E C19 H6  SING N N 31 
E7E C21 H7  SING N N 32 
E7E C22 H8  SING N N 33 
E7E C22 H9  SING N N 34 
E7E N7  H10 SING N N 35 
E7E C9  H11 SING N N 36 
E7E N11 H12 SING N N 37 
E7E N11 H13 SING N N 38 
E7E N15 H14 SING N N 39 
E7E N23 H15 SING N N 40 
E7E N23 H16 SING N N 41 
# 
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 
E7E InChI            InChI                1.03  "InChI=1S/C17H16N4O2/c18-9-10-3-1-4-11(7-10)20-17(23)12-5-2-6-14-13(12)8-15(21-14)16(19)22/h1-8,21H,9,18H2,(H2,19,22)(H,20,23)" 
E7E InChIKey         InChI                1.03  BDFMFQJHWMAJCS-UHFFFAOYSA-N                                                                                                     
E7E SMILES_CANONICAL CACTVS               3.385 "NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C(N)=O)c1"                                                                                    
E7E SMILES           CACTVS               3.385 "NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C(N)=O)c1"                                                                                    
E7E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2cccc3c2cc([nH]3)C(=O)N)CN"                                                                                  
E7E SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2cccc3c2cc([nH]3)C(=O)N)CN"                                                                                  
# 
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 
E7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E7E "Create component" 2018-02-26 EBI  
E7E "Initial release"  2018-06-06 RCSB 
# 
