data_7KH # _chem_comp.id 7KH _chem_comp.name "~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-04 _chem_comp.pdbx_modified_date 2017-01-06 _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 406.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KH _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 5MAJ _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 7KH C5 C1 C 0 1 N N N -5.890 12.697 14.463 -3.995 -1.712 -0.727 C5 7KH 1 7KH C8 C2 C 0 1 N N N -7.597 8.341 13.045 -2.842 2.797 -1.739 C8 7KH 2 7KH C1 C3 C 0 1 N N N -5.644 12.498 16.950 -2.969 -1.990 1.447 C1 7KH 3 7KH C14 C4 C 0 1 N N N -9.280 6.421 17.139 0.380 3.756 1.503 C14 7KH 4 7KH C9 C5 C 0 1 Y N N -8.530 9.282 19.515 2.312 -0.490 1.059 C9 7KH 5 7KH C4 C6 C 0 1 N N N -6.270 14.204 14.703 -4.572 -3.126 -0.622 C4 7KH 6 7KH C13 C7 C 0 1 N N N -9.610 4.986 17.313 0.549 4.973 0.576 C13 7KH 7 7KH C2 C8 C 0 1 N N N -6.276 13.912 17.104 -3.556 -3.402 1.530 C2 7KH 8 7KH C18 C9 C 0 1 Y N N -7.189 8.704 16.567 -0.463 1.069 0.444 C18 7KH 9 7KH N16 N1 N 0 1 N N N -7.345 7.999 17.689 0.721 1.342 1.099 N16 7KH 10 7KH O3 O1 O 0 1 N N N -6.109 14.759 16.002 -4.758 -3.459 0.756 O3 7KH 11 7KH N6 N2 N 0 1 N N N -6.206 11.965 15.683 -2.741 -1.642 0.037 N6 7KH 12 7KH N7 N3 N 0 1 N N N -7.413 8.967 11.903 -3.952 2.543 -2.346 N7 7KH 13 7KH C10 C10 C 0 1 N N N -7.234 8.614 19.049 1.362 0.308 1.915 C10 7KH 14 7KH C11 C11 C 0 1 N N N -7.622 5.662 18.711 1.548 3.032 -0.512 C11 7KH 15 7KH C12 C12 C 0 1 N N N -8.460 4.402 18.230 1.602 4.579 -0.480 C12 7KH 16 7KH C15 C13 C 0 1 N N N -7.779 6.538 17.506 1.337 2.666 0.978 C15 7KH 17 7KH N17 N4 N 0 1 Y N N -6.827 10.006 16.715 -1.021 -0.132 0.554 N17 7KH 18 7KH N19 N5 N 0 1 Y N N -7.440 8.156 15.393 -1.047 2.010 -0.292 N19 7KH 19 7KH C20 C14 C 0 1 Y N N -7.291 8.915 14.340 -2.190 1.749 -0.919 C20 7KH 20 7KH N21 N6 N 0 1 Y N N -6.873 10.209 14.350 -2.749 0.548 -0.809 N21 7KH 21 7KH C22 C15 C 0 1 Y N N -6.694 10.678 15.572 -2.161 -0.394 -0.077 C22 7KH 22 7KH N23 N7 N 0 1 Y N N -9.462 8.634 20.277 1.983 -1.536 0.298 N23 7KH 23 7KH C24 C16 C 0 1 Y N N -10.419 9.524 20.497 3.069 -1.988 -0.313 C24 7KH 24 7KH N25 N8 N 0 1 Y N N -10.221 10.734 19.893 4.128 -1.207 0.070 N25 7KH 25 7KH C26 C17 C 0 1 Y N N -8.950 10.554 19.252 3.637 -0.263 0.931 C26 7KH 26 7KH C27 C18 C 0 1 Y N N -11.076 11.846 19.953 5.380 -1.453 -0.414 C27 7KH 27 7KH C28 C19 C 0 1 Y N N -12.252 11.688 20.643 5.596 -2.468 -1.276 C28 7KH 28 7KH C29 C20 C 0 1 Y N N -12.459 10.354 21.270 4.531 -3.286 -1.689 C29 7KH 29 7KH C30 C21 C 0 1 Y N N -11.574 9.326 21.215 3.278 -3.052 -1.213 C30 7KH 30 7KH H1 H1 H 0 1 N N N -6.471 12.293 13.621 -3.798 -1.475 -1.772 H1 7KH 31 7KH H2 H2 H 0 1 N N N -4.816 12.611 14.241 -4.709 -0.996 -0.319 H2 7KH 32 7KH H3 H3 H 0 1 N N N -8.000 7.339 13.016 -2.388 3.773 -1.828 H3 7KH 33 7KH H4 H4 H 0 1 N N N -5.923 11.855 17.798 -3.667 -1.279 1.889 H4 7KH 34 7KH H5 H5 H 0 1 N N N -4.548 12.568 16.888 -2.024 -1.957 1.988 H5 7KH 35 7KH H6 H6 H 0 1 N N N -9.448 6.732 16.097 0.646 4.026 2.525 H6 7KH 36 7KH H7 H7 H 0 1 N N N -9.891 7.042 17.811 -0.649 3.399 1.467 H7 7KH 37 7KH H8 H8 H 0 1 N N N -5.654 14.804 14.018 -5.531 -3.167 -1.139 H8 7KH 38 7KH H9 H9 H 0 1 N N N -7.331 14.315 14.435 -3.881 -3.835 -1.078 H9 7KH 39 7KH H10 H10 H 0 1 N N N -10.588 4.872 17.802 -0.398 5.206 0.090 H10 7KH 40 7KH H11 H11 H 0 1 N N N -9.625 4.473 16.340 0.897 5.833 1.148 H11 7KH 41 7KH H12 H12 H 0 1 N N N -5.818 14.397 17.979 -2.836 -4.119 1.136 H12 7KH 42 7KH H13 H13 H 0 1 N N N -7.355 13.786 17.277 -3.780 -3.643 2.569 H13 7KH 43 7KH H14 H14 H 0 1 N N N -7.684 8.406 11.121 -4.378 3.230 -2.883 H14 7KH 44 7KH H15 H15 H 0 1 N N N -6.968 7.826 19.769 0.600 -0.354 2.326 H15 7KH 45 7KH H16 H16 H 0 1 N N N -6.438 9.373 19.026 1.913 0.777 2.729 H16 7KH 46 7KH H17 H17 H 0 1 N N N -6.569 5.407 18.898 0.709 2.687 -1.117 H17 7KH 47 7KH H18 H18 H 0 1 N N N -8.054 6.122 19.612 2.486 2.620 -0.885 H18 7KH 48 7KH H19 H19 H 0 1 N N N -8.888 3.872 19.094 1.338 4.990 -1.454 H19 7KH 49 7KH H20 H20 H 0 1 N N N -7.823 3.713 17.656 2.592 4.920 -0.177 H20 7KH 50 7KH H21 H21 H 0 1 N N N -7.193 6.108 16.680 2.283 2.696 1.518 H21 7KH 51 7KH H22 H22 H 0 1 N N N -8.421 11.292 18.667 4.205 0.514 1.421 H22 7KH 52 7KH H23 H23 H 0 1 N N N -10.820 12.782 19.478 6.206 -0.829 -0.104 H23 7KH 53 7KH H24 H24 H 0 1 N N N -12.981 12.481 20.726 6.591 -2.652 -1.652 H24 7KH 54 7KH H25 H25 H 0 1 N N N -13.381 10.192 21.808 4.706 -4.098 -2.379 H25 7KH 55 7KH H26 H26 H 0 1 N N N -11.770 8.389 21.716 2.452 -3.675 -1.522 H26 7KH 56 # 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 7KH N7 C8 DOUB N N 1 7KH C8 C20 SING N N 2 7KH C20 N21 DOUB Y N 3 7KH C20 N19 SING Y N 4 7KH N21 C22 SING Y N 5 7KH C5 C4 SING N N 6 7KH C5 N6 SING N N 7 7KH C4 O3 SING N N 8 7KH N19 C18 DOUB Y N 9 7KH C22 N6 SING N N 10 7KH C22 N17 DOUB Y N 11 7KH N6 C1 SING N N 12 7KH O3 C2 SING N N 13 7KH C18 N17 SING Y N 14 7KH C18 N16 SING N N 15 7KH C1 C2 SING N N 16 7KH C14 C13 SING N N 17 7KH C14 C15 SING N N 18 7KH C13 C12 SING N N 19 7KH C15 N16 SING N N 20 7KH C15 C11 SING N N 21 7KH N16 C10 SING N N 22 7KH C12 C11 SING N N 23 7KH C10 C9 SING N N 24 7KH C26 C9 DOUB Y N 25 7KH C26 N25 SING Y N 26 7KH C9 N23 SING Y N 27 7KH N25 C27 SING Y N 28 7KH N25 C24 SING Y N 29 7KH C27 C28 DOUB Y N 30 7KH N23 C24 DOUB Y N 31 7KH C24 C30 SING Y N 32 7KH C28 C29 SING Y N 33 7KH C30 C29 DOUB Y N 34 7KH C5 H1 SING N N 35 7KH C5 H2 SING N N 36 7KH C8 H3 SING N N 37 7KH C1 H4 SING N N 38 7KH C1 H5 SING N N 39 7KH C14 H6 SING N N 40 7KH C14 H7 SING N N 41 7KH C4 H8 SING N N 42 7KH C4 H9 SING N N 43 7KH C13 H10 SING N N 44 7KH C13 H11 SING N N 45 7KH C2 H12 SING N N 46 7KH C2 H13 SING N N 47 7KH N7 H14 SING N N 48 7KH C10 H15 SING N N 49 7KH C10 H16 SING N N 50 7KH C11 H17 SING N N 51 7KH C11 H18 SING N N 52 7KH C12 H19 SING N N 53 7KH C12 H20 SING N N 54 7KH C15 H21 SING N N 55 7KH C26 H22 SING N N 56 7KH C27 H23 SING N N 57 7KH C28 H24 SING N N 58 7KH C29 H25 SING N N 59 7KH C30 H26 SING N N 60 # 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 7KH InChI InChI 1.03 "InChI=1S/C21H26N8O/c22-13-18-24-20(27-9-11-30-12-10-27)26-21(25-18)29(17-5-1-2-6-17)15-16-14-28-8-4-3-7-19(28)23-16/h3-4,7-8,13-14,17,22H,1-2,5-6,9-12,15H2/b22-13+" 7KH InChIKey InChI 1.03 DGSRSTVIVXXYMJ-LPYMAVHISA-N 7KH SMILES_CANONICAL CACTVS 3.385 "N=Cc1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5" 7KH SMILES CACTVS 3.385 "N=Cc1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5" 7KH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C/c1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5" 7KH SMILES "OpenEye OEToolkits" 2.0.6 "c1ccn2cc(nc2c1)CN(c3nc(nc(n3)N4CCOCC4)C=N)C5CCCC5" # 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 7KH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-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 7KH "Create component" 2016-11-04 RCSB 7KH "Initial release" 2017-01-11 RCSB #