data_B7W # _chem_comp.id B7W _chem_comp.name "3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2018-08-24 _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 286.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7W _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 6EJ4 _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 B7W CAC C1 C 0 1 Y N N 19.087 -26.587 32.454 3.847 -0.258 -0.030 CAC B7W 1 B7W CAB C2 C 0 1 Y N N 19.972 -27.530 31.921 4.929 0.609 -0.065 CAB B7W 2 B7W NAA N1 N 0 1 N N N 20.312 -28.608 32.629 6.231 0.102 -0.064 NAA B7W 3 B7W CAG C3 C 0 1 Y N N 20.507 -27.343 30.648 4.718 1.982 -0.103 CAG B7W 4 B7W CAF C4 C 0 1 Y N N 20.155 -26.216 29.912 3.432 2.487 -0.105 CAF B7W 5 B7W CAE C5 C 0 1 Y N N 19.268 -25.276 30.438 2.350 1.631 -0.069 CAE B7W 6 B7W CAD C6 C 0 1 Y N N 18.726 -25.445 31.720 2.552 0.252 -0.037 CAD B7W 7 B7W CAH C7 C 0 1 Y N N 17.826 -24.497 32.239 1.389 -0.669 -0.000 CAH B7W 8 B7W CAP C8 C 0 1 Y N N 18.010 -23.113 32.091 0.089 -0.167 -0.003 CAP B7W 9 B7W CAO C9 C 0 1 Y N N 17.126 -22.229 32.594 -0.964 -1.078 0.033 CAO B7W 10 B7W CAI C10 C 0 1 Y N N 16.684 -24.922 32.910 1.583 -2.052 0.032 CAI B7W 11 B7W NAJ N2 N 0 1 Y N N 15.792 -23.969 33.414 0.567 -2.885 0.065 NAJ B7W 12 B7W CAK C11 C 0 1 Y N N 16.030 -22.657 33.247 -0.690 -2.458 0.070 CAK B7W 13 B7W NAL N3 N 0 1 Y N N 15.321 -21.601 33.636 -1.900 -3.111 0.100 NAL B7W 14 B7W CAM C12 C 0 1 Y N N 15.952 -20.506 33.232 -2.926 -2.210 0.084 CAM B7W 15 B7W CAN C13 C 0 1 Y N N 17.061 -20.887 32.598 -2.430 -0.950 0.043 CAN B7W 16 B7W CAQ C14 C 0 1 Y N N 17.920 -20.012 32.039 -3.210 0.310 0.015 CAQ B7W 17 B7W CAV C15 C 0 1 Y N N 18.349 -20.190 30.714 -4.254 0.478 -0.900 CAV B7W 18 B7W CAU C16 C 0 1 Y N N 19.222 -19.295 30.102 -4.952 1.673 -0.885 CAU B7W 19 B7W CAT C17 C 0 1 Y N N 19.669 -18.178 30.798 -4.598 2.653 0.025 CAT B7W 20 B7W NAS N4 N 0 1 Y N N 19.238 -17.964 32.119 -3.608 2.465 0.876 NAS B7W 21 B7W CAR C18 C 0 1 Y N N 18.360 -18.879 32.736 -2.918 1.344 0.903 CAR B7W 22 B7W H1 H1 H 0 1 N N N 18.676 -26.739 33.441 4.009 -1.325 -0.002 H1 B7W 23 B7W H2 H2 H 0 1 N N N 19.843 -28.589 33.512 6.378 -0.856 -0.039 H2 B7W 24 B7W H3 H3 H 0 1 N N N 20.047 -29.432 32.129 6.988 0.708 -0.089 H3 B7W 25 B7W H4 H4 H 0 1 N N N 21.191 -28.069 30.235 5.562 2.656 -0.130 H4 B7W 26 B7W H5 H5 H 0 1 N N N 20.571 -26.068 28.927 3.273 3.555 -0.129 H5 B7W 27 B7W H6 H6 H 0 1 N N N 18.996 -24.410 29.852 1.346 2.030 -0.071 H6 B7W 28 B7W H7 H7 H 0 1 N N N 18.879 -22.749 31.563 -0.096 0.897 -0.031 H7 B7W 29 B7W H8 H8 H 0 1 N N N 16.488 -25.976 33.041 2.589 -2.445 0.029 H8 B7W 30 B7W H9 H9 H 0 1 N N N 14.461 -21.628 34.145 -2.008 -4.075 0.129 H9 B7W 31 B7W H10 H10 H 0 1 N N N 15.626 -19.488 33.389 -3.976 -2.464 0.101 H10 B7W 32 B7W H11 H11 H 0 1 N N N 17.993 -21.043 30.155 -4.509 -0.304 -1.599 H11 B7W 33 B7W H12 H12 H 0 1 N N N 19.551 -19.468 29.088 -5.765 1.839 -1.577 H12 B7W 34 B7W H13 H13 H 0 1 N N N 20.344 -17.478 30.327 -5.141 3.587 0.038 H13 B7W 35 B7W H14 H14 H 0 1 N N N 18.026 -18.706 33.748 -2.117 1.225 1.618 H14 B7W 36 # 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 B7W CAF CAE DOUB Y N 1 B7W CAF CAG SING Y N 2 B7W CAU CAV DOUB Y N 3 B7W CAU CAT SING Y N 4 B7W CAE CAD SING Y N 5 B7W CAG CAB DOUB Y N 6 B7W CAV CAQ SING Y N 7 B7W CAT NAS DOUB Y N 8 B7W CAD CAH SING N N 9 B7W CAD CAC DOUB Y N 10 B7W CAB CAC SING Y N 11 B7W CAB NAA SING N N 12 B7W CAQ CAN SING N N 13 B7W CAQ CAR DOUB Y N 14 B7W CAP CAH DOUB Y N 15 B7W CAP CAO SING Y N 16 B7W NAS CAR SING Y N 17 B7W CAH CAI SING Y N 18 B7W CAO CAN SING Y N 19 B7W CAO CAK DOUB Y N 20 B7W CAN CAM DOUB Y N 21 B7W CAI NAJ DOUB Y N 22 B7W CAM NAL SING Y N 23 B7W CAK NAJ SING Y N 24 B7W CAK NAL SING Y N 25 B7W CAC H1 SING N N 26 B7W NAA H2 SING N N 27 B7W NAA H3 SING N N 28 B7W CAG H4 SING N N 29 B7W CAF H5 SING N N 30 B7W CAE H6 SING N N 31 B7W CAP H7 SING N N 32 B7W CAI H8 SING N N 33 B7W NAL H9 SING N N 34 B7W CAM H10 SING N N 35 B7W CAV H11 SING N N 36 B7W CAU H12 SING N N 37 B7W CAT H13 SING N N 38 B7W CAR H14 SING N N 39 # 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 B7W InChI InChI 1.03 "InChI=1S/C18H14N4/c19-15-5-1-3-12(7-15)14-8-16-17(11-22-18(16)21-10-14)13-4-2-6-20-9-13/h1-11H,19H2,(H,21,22)" B7W InChIKey InChI 1.03 YWOJRGRRNWQSOH-UHFFFAOYSA-N B7W SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2" B7W SMILES CACTVS 3.385 "Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2" B7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N)c2cc3c(c[nH]c3nc2)c4cccnc4" B7W SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N)c2cc3c(c[nH]c3nc2)c4cccnc4" # 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 B7W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B7W "Create component" 2017-09-20 EBI B7W "Initial release" 2018-08-29 RCSB #