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 #