data_E4V
# 
_chem_comp.id                                    E4V 
_chem_comp.name                                  "4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-04 
_chem_comp.pdbx_modified_date                    2018-08-17 
_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                        226.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E4V 
_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        6BS0 
_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 
E4V N12 N1  N 0 1 Y N N -12.624 12.485 23.005 3.182  1.847  -0.001 N12 E4V 1  
E4V C13 C1  C 0 1 Y N N -11.322 12.199 23.048 2.198  2.801  -0.002 C13 E4V 2  
E4V C15 C2  C 0 1 Y N N -11.660 13.888 21.615 1.225  0.768  0.001  C15 E4V 3  
E4V C02 C3  C 0 1 Y N N -8.323  16.660 18.915 -3.763 -0.014 0.001  C02 E4V 4  
E4V C03 C4  C 0 1 Y N N -8.234  15.335 19.370 -2.952 1.121  -0.001 C03 E4V 5  
E4V C05 C5  C 0 1 Y N N -10.443 15.429 20.121 -1.090 -0.219 0.001  C05 E4V 6  
E4V C06 C6  C 0 1 Y N N -11.631 14.920 20.726 0.384  -0.363 0.002  C06 E4V 7  
E4V C07 C7  C 0 1 Y N N -12.889 15.485 20.422 0.983  -1.620 0.004  C07 E4V 8  
E4V C08 C8  C 0 1 Y N N -14.077 15.027 20.981 2.372  -1.710 -0.004 C08 E4V 9  
E4V C11 C9  C 0 1 Y N N -12.868 13.476 22.166 2.619  0.593  0.001  C11 E4V 10 
E4V C14 C10 C 0 1 Y N N -10.661 13.096 22.193 0.992  2.211  0.004  C14 E4V 11 
E4V C16 C11 C 0 1 Y N N -10.509 16.711 19.666 -1.901 -1.352 0.003  C16 E4V 12 
E4V N01 N2  N 0 1 N N N -7.212  17.317 18.257 -5.145 0.122  -0.005 N01 E4V 13 
E4V N04 N3  N 0 1 Y N N -9.289  14.778 19.966 -1.640 0.993  -0.000 N04 E4V 14 
E4V N09 N4  N 0 1 N N N -15.343 15.613 20.628 2.971  -2.965 -0.003 N09 E4V 15 
E4V N10 N5  N 0 1 Y N N -14.054 14.049 21.832 3.135  -0.631 -0.001 N10 E4V 16 
E4V N17 N6  N 0 1 Y N N -9.475  17.291 19.084 -3.215 -1.223 0.002  N17 E4V 17 
E4V H1  H1  H 0 1 N N N -13.324 12.011 23.538 4.135  2.030  -0.005 H1  E4V 18 
E4V H2  H2  H 0 1 N N N -10.860 11.419 23.634 2.368  3.868  -0.008 H2  E4V 19 
E4V H3  H3  H 0 1 N N N -7.321  14.773 19.239 -3.398 2.104  -0.002 H3  E4V 20 
E4V H4  H4  H 0 1 N N N -12.930 16.309 19.725 0.377  -2.514 0.006  H4  E4V 21 
E4V H5  H5  H 0 1 N N N -9.597  13.161 22.017 0.033  2.708  0.005  H5  E4V 22 
E4V H6  H6  H 0 1 N N N -11.428 17.266 19.784 -1.455 -2.336 0.004  H6  E4V 23 
E4V H7  H7  H 0 1 N N N -7.481  18.243 17.992 -5.710 -0.667 -0.008 H7  E4V 24 
E4V H8  H8  H 0 1 N N N -6.434  17.363 18.883 -5.546 1.005  -0.007 H8  E4V 25 
E4V H9  H9  H 0 1 N N N -16.076 15.149 21.125 2.422  -3.765 0.004  H9  E4V 26 
E4V H10 H10 H 0 1 N N N -15.340 16.584 20.869 3.938  -3.041 -0.009 H10 E4V 27 
# 
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 
E4V N01 C02 SING N N 1  
E4V C02 N17 DOUB Y N 2  
E4V C02 C03 SING Y N 3  
E4V N17 C16 SING Y N 4  
E4V C03 N04 DOUB Y N 5  
E4V C16 C05 DOUB Y N 6  
E4V N04 C05 SING Y N 7  
E4V C05 C06 SING N N 8  
E4V C07 C06 DOUB Y N 9  
E4V C07 C08 SING Y N 10 
E4V N09 C08 SING N N 11 
E4V C06 C15 SING Y N 12 
E4V C08 N10 DOUB Y N 13 
E4V C15 C11 DOUB Y N 14 
E4V C15 C14 SING Y N 15 
E4V N10 C11 SING Y N 16 
E4V C11 N12 SING Y N 17 
E4V C14 C13 DOUB Y N 18 
E4V N12 C13 SING Y N 19 
E4V N12 H1  SING N N 20 
E4V C13 H2  SING N N 21 
E4V C03 H3  SING N N 22 
E4V C07 H4  SING N N 23 
E4V C14 H5  SING N N 24 
E4V C16 H6  SING N N 25 
E4V N01 H7  SING N N 26 
E4V N01 H8  SING N N 27 
E4V N09 H9  SING N N 28 
E4V N09 H10 SING N N 29 
# 
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 
E4V SMILES           ACDLabs              12.01 "n1ccc2c1nc(cc2c3cnc(cn3)N)N"                                                                      
E4V InChI            InChI                1.03  "InChI=1S/C11H10N6/c12-9-3-7(6-1-2-14-11(6)17-9)8-4-16-10(13)5-15-8/h1-5H,(H2,13,16)(H3,12,14,17)" 
E4V InChIKey         InChI                1.03  RYQGSVCSEHEBHC-UHFFFAOYSA-N                                                                        
E4V SMILES_CANONICAL CACTVS               3.385 "Nc1cnc(cn1)c2cc(N)nc3[nH]ccc23"                                                                   
E4V SMILES           CACTVS               3.385 "Nc1cnc(cn1)c2cc(N)nc3[nH]ccc23"                                                                   
E4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c[nH]c2c1c(cc(n2)N)c3cnc(cn3)N"                                                                 
E4V SMILES           "OpenEye OEToolkits" 2.0.6 "c1c[nH]c2c1c(cc(n2)N)c3cnc(cn3)N"                                                                 
# 
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 
E4V "SYSTEMATIC NAME" ACDLabs              12.01 "4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine"     
E4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(5-azanylpyrazin-2-yl)-1~{H}-pyrrolo[2,3-b]pyridin-6-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E4V "Create component" 2017-12-04 RCSB 
E4V "Initial release"  2018-08-22 RCSB 
# 
