data_A3H # _chem_comp.id A3H _chem_comp.name "4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-10 _chem_comp.pdbx_modified_date 2017-10-20 _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 328.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A3H _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 5OPV _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 A3H N N1 N 0 1 Y N N -18.516 -2.320 19.682 -1.488 0.793 -0.032 N A3H 1 A3H C C1 C 0 1 Y N N -19.406 -4.363 18.720 -0.000 -1.027 -0.310 C A3H 2 A3H C1 C2 C 0 1 Y N N -19.541 -3.194 19.500 -1.285 -0.498 -0.231 C1 A3H 3 A3H N1 N2 N 0 1 Y N N -16.219 -1.730 19.207 -0.434 3.010 0.314 N1 A3H 4 A3H C2 C3 C 0 1 Y N N -18.126 -4.576 18.220 1.094 -0.175 -0.176 C2 A3H 5 A3H N2 N3 N 0 1 N N N -14.411 -5.264 16.623 4.264 2.432 0.236 N2 A3H 6 A3H C3 C4 C 0 1 Y N N -15.223 -2.384 18.556 0.855 3.435 0.383 C3 A3H 7 A3H N3 N4 N 0 1 N N N -20.673 -2.757 20.107 -2.379 -1.346 -0.365 N3 A3H 8 A3H C4 C5 C 0 1 Y N N -15.743 -3.562 18.045 1.696 2.375 0.221 C4 A3H 9 A3H N4 N5 N 0 1 Y N N -23.369 -4.968 20.076 -5.856 -0.696 0.055 N4 A3H 10 A3H C5 C6 C 0 1 Y N N -17.085 -3.646 18.396 0.842 1.191 0.035 C5 A3H 11 A3H N5 N6 N 0 1 Y N N -22.125 -4.659 19.699 -4.778 -1.563 -0.163 N5 A3H 12 A3H C6 C7 C 0 1 Y N N -17.308 -2.498 19.159 -0.482 1.650 0.103 C6 A3H 13 A3H C7 C8 C 0 1 N N N -15.003 -4.510 17.260 3.128 2.407 0.229 C7 A3H 14 A3H C8 C9 C 0 1 Y N N -18.029 -5.802 17.392 2.480 -0.694 -0.252 C8 A3H 15 A3H C9 C10 C 0 1 Y N N -18.527 -7.052 17.759 3.411 -0.081 -1.090 C9 A3H 16 A3H C10 C11 C 0 1 Y N N -18.443 -8.104 16.847 4.701 -0.568 -1.157 C10 A3H 17 A3H C11 C12 C 0 1 Y N N -17.935 -7.937 15.567 5.070 -1.663 -0.396 C11 A3H 18 A3H C12 C13 C 0 1 Y N N -17.509 -6.698 15.170 4.150 -2.275 0.437 C12 A3H 19 A3H C13 C14 C 0 1 Y N N -17.555 -5.649 16.092 2.860 -1.793 0.517 C13 A3H 20 A3H C14 C15 C 0 1 Y N N -21.838 -3.474 20.215 -3.676 -0.851 -0.175 C14 A3H 21 A3H C15 C16 C 0 1 Y N N -22.917 -3.019 20.952 -4.023 0.493 0.037 C15 A3H 22 A3H C16 C17 C 0 1 Y N N -23.890 -3.994 20.862 -5.367 0.557 0.175 C16 A3H 23 A3H C17 C18 C 0 1 N N N -24.096 -6.177 19.701 -7.267 -1.079 0.135 C17 A3H 24 A3H C18 C19 C 0 1 N N N -16.911 -6.424 13.759 4.560 -3.467 1.262 C18 A3H 25 A3H H1 H1 H 0 1 N N N -20.229 -5.036 18.528 0.147 -2.085 -0.473 H1 A3H 26 A3H H2 H2 H 0 1 N N N -16.149 -0.833 19.644 -1.212 3.584 0.401 H2 A3H 27 A3H H3 H3 H 0 1 N N N -14.203 -2.045 18.454 1.165 4.457 0.541 H3 A3H 28 A3H H4 H4 H 0 1 N N N -20.657 -1.841 20.507 -2.244 -2.280 -0.589 H4 A3H 29 A3H H5 H5 H 0 1 N N N -18.970 -7.203 18.732 3.124 0.774 -1.685 H5 A3H 30 A3H H6 H6 H 0 1 N N N -18.786 -9.083 17.148 5.423 -0.094 -1.805 H6 A3H 31 A3H H7 H7 H 0 1 N N N -17.876 -8.776 14.890 6.080 -2.041 -0.452 H7 A3H 32 A3H H8 H8 H 0 1 N N N -17.207 -4.675 15.782 2.142 -2.272 1.167 H8 A3H 33 A3H H9 H9 H 0 1 N N N -22.985 -2.086 21.491 -3.339 1.327 0.082 H9 A3H 34 A3H H10 H10 H 0 1 N N N -24.866 -3.983 21.323 -5.946 1.452 0.349 H10 A3H 35 A3H H11 H11 H 0 1 N N N -23.461 -6.802 19.056 -7.711 -1.042 -0.860 H11 A3H 36 A3H H12 H12 H 0 1 N N N -24.364 -6.740 20.607 -7.347 -2.092 0.530 H12 A3H 37 A3H H13 H13 H 0 1 N N N -25.011 -5.900 19.157 -7.795 -0.390 0.794 H13 A3H 38 A3H H14 H14 H 0 1 N N N -17.715 -6.120 13.072 4.936 -3.129 2.228 H14 A3H 39 A3H H15 H15 H 0 1 N N N -16.164 -5.620 13.828 3.698 -4.117 1.415 H15 A3H 40 A3H H16 H16 H 0 1 N N N -16.432 -7.339 13.380 5.343 -4.019 0.740 H16 A3H 41 # 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 A3H C18 C12 SING N N 1 A3H C12 C11 DOUB Y N 2 A3H C12 C13 SING Y N 3 A3H C11 C10 SING Y N 4 A3H C13 C8 DOUB Y N 5 A3H N2 C7 TRIP N N 6 A3H C10 C9 DOUB Y N 7 A3H C7 C4 SING N N 8 A3H C8 C9 SING Y N 9 A3H C8 C2 SING N N 10 A3H C4 C5 SING Y N 11 A3H C4 C3 DOUB Y N 12 A3H C2 C5 DOUB Y N 13 A3H C2 C SING Y N 14 A3H C5 C6 SING Y N 15 A3H C3 N1 SING Y N 16 A3H C C1 DOUB Y N 17 A3H C6 N1 SING Y N 18 A3H C6 N DOUB Y N 19 A3H C1 N SING Y N 20 A3H C1 N3 SING N N 21 A3H N5 N4 SING Y N 22 A3H N5 C14 DOUB Y N 23 A3H C17 N4 SING N N 24 A3H N4 C16 SING Y N 25 A3H N3 C14 SING N N 26 A3H C14 C15 SING Y N 27 A3H C16 C15 DOUB Y N 28 A3H C H1 SING N N 29 A3H N1 H2 SING N N 30 A3H C3 H3 SING N N 31 A3H N3 H4 SING N N 32 A3H C9 H5 SING N N 33 A3H C10 H6 SING N N 34 A3H C11 H7 SING N N 35 A3H C13 H8 SING N N 36 A3H C15 H9 SING N N 37 A3H C16 H10 SING N N 38 A3H C17 H11 SING N N 39 A3H C17 H12 SING N N 40 A3H C17 H13 SING N N 41 A3H C18 H14 SING N N 42 A3H C18 H15 SING N N 43 A3H C18 H16 SING N N 44 # 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 A3H InChI InChI 1.03 "InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)" A3H InChIKey InChI 1.03 IQBHNQCIUDQGPV-UHFFFAOYSA-N A3H SMILES_CANONICAL CACTVS 3.385 "Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1" A3H SMILES CACTVS 3.385 "Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1" A3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)Nc4ccn(n4)C" A3H SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)Nc4ccn(n4)C" # 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 A3H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A3H "Create component" 2017-08-10 EBI A3H "Initial release" 2017-10-25 RCSB #