data_IHH # _chem_comp.id IHH _chem_comp.name "[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 381.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IHH _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 3F6X _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 IHH C1 C1 C 0 1 Y N N -38.083 28.655 40.572 0.277 -5.031 -0.054 C1 IHH 1 IHH C2 C2 C 0 1 Y N N -39.221 27.921 40.881 -1.094 -4.795 -0.034 C2 IHH 2 IHH C3 C3 C 0 1 Y N N -39.656 27.842 42.200 -1.588 -3.524 -0.013 C3 IHH 3 IHH C4 C4 C 0 1 Y N N -37.375 29.307 41.577 1.166 -3.996 -0.054 C4 IHH 4 IHH C5 C5 C 0 1 Y N N -37.808 29.230 42.894 0.692 -2.680 -0.033 C5 IHH 5 IHH C6 C6 C 0 1 Y N N -38.948 28.498 43.200 -0.703 -2.438 -0.013 C6 IHH 6 IHH C8 C8 C 0 1 Y N N -38.715 29.107 45.437 -0.279 -0.168 0.007 C8 IHH 7 IHH C10 C10 C 0 1 Y N N -37.139 29.902 43.908 1.568 -1.565 -0.032 C10 IHH 8 IHH C12 C12 C 0 1 Y N N -38.693 29.436 47.791 -2.141 1.352 0.166 C12 IHH 9 IHH C13 C13 C 0 1 Y N N -39.389 29.214 48.974 -2.735 2.437 -0.466 C13 IHH 10 IHH C14 C14 C 0 1 Y N N -38.856 29.630 50.188 -4.092 2.658 -0.326 C14 IHH 11 IHH C15 C15 C 0 1 Y N N -37.622 30.268 50.226 -4.858 1.800 0.442 C15 IHH 12 IHH C28 C28 C 0 1 N N N -34.174 32.209 48.493 5.652 3.678 -0.808 C28 IHH 13 IHH C29 C29 C 0 1 N N N -35.321 33.181 48.206 5.691 3.661 0.722 C29 IHH 14 IHH C27 C27 C 0 1 N N N -34.134 33.092 47.245 4.533 2.992 -0.022 C27 IHH 15 IHH C24 C24 C 0 1 Y N N -34.394 32.381 45.913 4.494 1.486 -0.038 C24 IHH 16 IHH C23 C23 C 0 1 Y N N -35.410 31.568 45.640 3.381 0.718 -0.031 C23 IHH 17 IHH N25 N25 N 0 1 Y N N -33.648 32.554 44.825 5.564 0.664 -0.067 N25 IHH 18 IHH N26 N26 N 0 1 Y N N -34.150 31.913 43.903 5.096 -0.657 -0.073 N26 IHH 19 IHH C22 C22 C 0 1 Y N N -35.241 31.292 44.350 3.784 -0.627 -0.052 C22 IHH 20 IHH N21 N21 N 0 1 N N N -36.023 30.553 43.570 2.936 -1.741 -0.053 N21 IHH 21 IHH N9 N9 N 0 1 Y N N -37.609 29.822 45.161 1.039 -0.351 -0.012 N9 IHH 22 IHH N7 N7 N 0 1 Y N N -39.371 28.456 44.467 -1.138 -1.169 0.007 N7 IHH 23 IHH N11 N11 N 0 1 N N N -39.209 28.954 46.662 -0.768 1.126 0.028 N11 IHH 24 IHH C17 C17 C 0 1 Y N N -37.465 30.084 47.828 -2.913 0.495 0.941 C17 IHH 25 IHH C16 C16 C 0 1 Y N N -36.931 30.504 49.043 -4.270 0.719 1.072 C16 IHH 26 IHH C18 C18 C 0 1 N N N -37.052 30.665 51.591 -6.337 2.044 0.592 C18 IHH 27 IHH C19 C19 C 0 1 N N N -35.609 30.937 51.558 -7.062 1.340 -0.478 C19 IHH 28 IHH N20 N20 N 0 1 N N N -34.493 31.158 51.537 -7.622 0.796 -1.303 N20 IHH 29 IHH H1 H1 H 0 1 N N N -37.746 28.720 39.548 0.643 -6.047 -0.065 H1 IHH 30 IHH H2 H2 H 0 1 N N N -39.767 27.413 40.099 -1.777 -5.632 -0.034 H2 IHH 31 IHH H3 H3 H 0 1 N N N -40.540 27.273 42.446 -2.655 -3.356 0.002 H3 IHH 32 IHH H4 H4 H 0 1 N N N -36.488 29.873 41.333 2.228 -4.191 -0.070 H4 IHH 33 IHH H13 H13 H 0 1 N N N -40.347 28.716 48.949 -2.137 3.108 -1.065 H13 IHH 34 IHH H14 H14 H 0 1 N N N -39.402 29.457 51.104 -4.554 3.501 -0.817 H14 IHH 35 IHH H28 H28 H 0 1 N N N -33.486 32.140 49.348 5.418 4.625 -1.294 H28 IHH 36 IHH H28A H28A H 0 0 N N N -34.083 31.133 48.704 6.360 3.040 -1.336 H28A IHH 37 IHH H29 H29 H 0 1 N N N -36.394 33.001 48.044 6.424 3.011 1.199 H29 IHH 38 IHH H29A H29A H 0 0 N N N -35.836 33.983 48.756 5.482 4.596 1.241 H29A IHH 39 IHH H27 H27 H 0 1 N N N -33.420 33.814 46.823 3.562 3.488 0.009 H27 IHH 40 IHH H23 H23 H 0 1 N N N -36.185 31.217 46.305 2.362 1.076 -0.013 H23 IHH 41 IHH HN11 HN11 H 0 0 N N N -40.053 28.424 46.744 -0.159 1.877 -0.054 HN11 IHH 42 IHH H17 H17 H 0 1 N N N -36.923 30.263 46.911 -2.454 -0.349 1.433 H17 IHH 43 IHH H16 H16 H 0 1 N N N -35.979 31.014 49.067 -4.871 0.051 1.671 H16 IHH 44 IHH H18 H18 H 0 1 N N N -37.567 31.577 51.927 -6.670 1.674 1.562 H18 IHH 45 IHH H18A H18A H 0 0 N N N -37.212 29.817 52.274 -6.538 3.114 0.523 H18A IHH 46 IHH H181 H181 H 0 0 N N N -32.819 33.111 44.767 6.494 0.939 -0.082 H181 IHH 47 IHH H19 H19 H 0 1 N N N -35.742 30.475 42.614 3.310 -2.635 -0.068 H19 IHH 48 # 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 IHH C1 C2 DOUB Y N 1 IHH C1 C4 SING Y N 2 IHH C1 H1 SING N N 3 IHH C2 C3 SING Y N 4 IHH C2 H2 SING N N 5 IHH C3 C6 DOUB Y N 6 IHH C3 H3 SING N N 7 IHH C4 C5 DOUB Y N 8 IHH C4 H4 SING N N 9 IHH C5 C6 SING Y N 10 IHH C5 C10 SING Y N 11 IHH C6 N7 SING Y N 12 IHH C8 N9 SING Y N 13 IHH C8 N7 DOUB Y N 14 IHH C8 N11 SING N N 15 IHH C10 N21 SING N N 16 IHH C10 N9 DOUB Y N 17 IHH C12 C13 DOUB Y N 18 IHH C12 N11 SING N N 19 IHH C12 C17 SING Y N 20 IHH C13 C14 SING Y N 21 IHH C13 H13 SING N N 22 IHH C14 C15 DOUB Y N 23 IHH C14 H14 SING N N 24 IHH C15 C16 SING Y N 25 IHH C15 C18 SING N N 26 IHH C28 C29 SING N N 27 IHH C28 C27 SING N N 28 IHH C28 H28 SING N N 29 IHH C28 H28A SING N N 30 IHH C29 C27 SING N N 31 IHH C29 H29 SING N N 32 IHH C29 H29A SING N N 33 IHH C27 C24 SING N N 34 IHH C27 H27 SING N N 35 IHH C24 C23 DOUB Y N 36 IHH C24 N25 SING Y N 37 IHH C23 C22 SING Y N 38 IHH C23 H23 SING N N 39 IHH N25 N26 SING Y N 40 IHH N26 C22 DOUB Y N 41 IHH C22 N21 SING N N 42 IHH N11 HN11 SING N N 43 IHH C17 C16 DOUB Y N 44 IHH C17 H17 SING N N 45 IHH C16 H16 SING N N 46 IHH C18 C19 SING N N 47 IHH C18 H18 SING N N 48 IHH C18 H18A SING N N 49 IHH C19 N20 TRIP N N 50 IHH N25 H181 SING N N 51 IHH N21 H19 SING N N 52 # 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 IHH SMILES ACDLabs 10.04 "N#CCc1ccc(cc1)Nc3nc2c(cccc2)c(n3)Nc4nnc(c4)C5CC5" IHH SMILES_CANONICAL CACTVS 3.341 "N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1" IHH SMILES CACTVS 3.341 "N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1" IHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5" IHH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5" IHH InChI InChI 1.03 "InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)" IHH InChIKey InChI 1.03 NVMCVWOODOWOLT-UHFFFAOYSA-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 IHH "SYSTEMATIC NAME" ACDLabs 10.04 "[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile" IHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IHH "Create component" 2008-12-02 RCSB IHH "Modify aromatic_flag" 2011-06-04 RCSB IHH "Modify descriptor" 2011-06-04 RCSB #