data_C7Y # _chem_comp.id C7Y _chem_comp.name "N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-18 _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 360.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7Y _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 6B16 _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 C7Y C4 C1 C 0 1 Y N N 11.457 -11.967 -16.331 3.090 0.910 0.186 C4 C7Y 1 C7Y C5 C2 C 0 1 Y N N 12.530 -11.189 -16.741 4.336 1.363 -0.221 C5 C7Y 2 C7Y C6 C3 C 0 1 Y N N 12.603 -9.865 -16.340 5.327 0.450 -0.535 C6 C7Y 3 C7Y C7 C4 C 0 1 Y N N 11.591 -9.354 -15.529 5.032 -0.906 -0.428 C7 C7Y 4 C7Y C8 C5 C 0 1 Y N N 10.535 -10.204 -15.152 3.746 -1.293 -0.009 C8 C7Y 5 C7Y C10 C6 C 0 1 Y N N 9.647 -9.395 -14.317 3.752 -2.757 0.001 C10 C7Y 6 C7Y N12 N1 N 0 1 Y N N 11.349 -8.125 -14.959 5.754 -2.056 -0.653 N12 C7Y 7 C7Y C15 C7 C 0 1 Y N N 12.407 -13.662 -18.953 -0.406 2.085 0.066 C15 C7Y 8 C7Y C17 C8 C 0 1 Y N N 13.415 -13.806 -21.025 -1.288 4.188 -0.269 C17 C7Y 9 C7Y C22 C9 C 0 1 Y N N 8.740 -12.365 -20.730 -4.039 0.257 -0.340 C22 C7Y 10 C7Y C24 C10 C 0 1 Y N N 7.093 -12.088 -19.229 -3.540 -1.879 0.051 C24 C7Y 11 C7Y C28 C11 C 0 1 N N N 6.266 -11.946 -17.970 -2.790 -3.154 0.336 C28 C7Y 12 C7Y C1 C12 C 0 1 N N N 11.347 -14.270 -15.475 2.165 2.356 1.976 C1 C7Y 13 C7Y C2 C13 C 0 1 N N S 11.355 -13.415 -16.745 2.013 1.911 0.520 C2 C7Y 14 C7Y N9 N2 N 0 1 Y N N 10.511 -11.467 -15.565 2.828 -0.375 0.281 N9 C7Y 15 C7Y C11 C14 C 0 1 Y N N 10.190 -8.168 -14.240 4.976 -3.149 -0.392 C11 C7Y 16 C7Y N14 N3 N 0 1 N N N 12.487 -13.817 -17.581 0.698 1.293 0.332 N14 C7Y 17 C7Y N16 N4 N 0 1 Y N N 13.459 -13.953 -19.706 -0.255 3.398 -0.016 N16 C7Y 18 C7Y C18 C15 C 0 1 Y N N 12.252 -13.343 -21.610 -2.537 3.630 -0.450 C18 C7Y 19 C7Y C19 C16 C 0 1 Y N N 11.154 -13.040 -20.793 -2.665 2.241 -0.364 C19 C7Y 20 C7Y N20 N5 N 0 1 Y N N 11.277 -13.211 -19.479 -1.586 1.509 -0.107 N20 C7Y 21 C7Y N21 N6 N 0 1 N N N 9.978 -12.572 -21.376 -3.900 1.637 -0.538 N21 C7Y 22 C7Y C23 C17 C 0 1 Y N N 8.426 -12.316 -19.349 -2.997 -0.647 -0.078 C23 C7Y 23 C7Y N25 N7 N 0 1 Y N N 6.588 -11.986 -20.475 -4.875 -1.763 -0.112 N25 C7Y 24 C7Y N27 N8 N 0 1 Y N N 7.626 -12.161 -21.392 -5.166 -0.415 -0.359 N27 C7Y 25 C7Y C29 C18 C 0 1 N N N 6.786 -12.519 -16.648 -3.494 -4.214 1.185 C29 C7Y 26 C7Y C30 C19 C 0 1 N N N 6.790 -11.007 -16.881 -3.305 -4.439 -0.316 C30 C7Y 27 C7Y H1 H1 H 0 1 N N N 13.302 -11.612 -17.367 4.531 2.422 -0.294 H1 C7Y 28 C7Y H2 H2 H 0 1 N N N 13.428 -9.241 -16.650 6.304 0.782 -0.854 H2 C7Y 29 C7Y H3 H3 H 0 1 N N N 8.729 -9.722 -13.851 2.929 -3.401 0.274 H3 C7Y 30 C7Y H4 H4 H 0 1 N N N 11.935 -7.321 -15.057 6.676 -2.087 -0.952 H4 C7Y 31 C7Y H5 H5 H 0 1 N N N 14.276 -14.045 -21.632 -1.154 5.258 -0.333 H5 C7Y 32 C7Y H6 H6 H 0 1 N N N 5.174 -11.964 -18.103 -1.712 -3.048 0.456 H6 C7Y 33 C7Y H7 H7 H 0 1 N N N 10.499 -13.975 -14.839 3.143 2.815 2.115 H7 C7Y 34 C7Y H8 H8 H 0 1 N N N 11.249 -15.331 -15.748 1.386 3.079 2.217 H8 C7Y 35 C7Y H9 H9 H 0 1 N N N 12.288 -14.118 -14.925 2.072 1.490 2.632 H9 C7Y 36 C7Y H10 H10 H 0 1 N N N 10.412 -13.572 -17.289 2.106 2.776 -0.136 H10 C7Y 37 C7Y H11 H11 H 0 1 N N N 9.771 -7.338 -13.690 5.297 -4.176 -0.488 H11 C7Y 38 C7Y H12 H12 H 0 1 N N N 12.647 -14.789 -17.407 0.601 0.330 0.394 H12 C7Y 39 C7Y H13 H13 H 0 1 N N N 12.190 -13.216 -22.681 -3.396 4.252 -0.657 H13 C7Y 40 C7Y H14 H14 H 0 1 N N N 10.015 -12.361 -22.353 -4.668 2.169 -0.798 H14 C7Y 41 C7Y H15 H15 H 0 1 N N N 9.125 -12.439 -18.535 -1.949 -0.403 0.005 H15 C7Y 42 C7Y H16 H16 H 0 1 N N N 5.630 -11.814 -20.704 -5.520 -2.486 -0.066 H16 C7Y 43 C7Y H17 H17 H 0 1 N N N 6.084 -12.963 -15.927 -2.880 -4.806 1.864 H17 C7Y 44 C7Y H18 H18 H 0 1 N N N 7.735 -13.074 -16.625 -4.501 -3.989 1.538 H18 C7Y 45 C7Y H19 H19 H 0 1 N N N 7.742 -10.475 -17.025 -4.187 -4.361 -0.952 H19 C7Y 46 C7Y H20 H20 H 0 1 N N N 6.091 -10.363 -16.327 -2.566 -5.178 -0.625 H20 C7Y 47 # 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 C7Y C18 C17 DOUB Y N 1 C7Y C18 C19 SING Y N 2 C7Y N27 C22 DOUB Y N 3 C7Y N27 N25 SING Y N 4 C7Y N21 C19 SING N N 5 C7Y N21 C22 SING N N 6 C7Y C17 N16 SING Y N 7 C7Y C19 N20 DOUB Y N 8 C7Y C22 C23 SING Y N 9 C7Y N25 C24 SING Y N 10 C7Y N16 C15 DOUB Y N 11 C7Y N20 C15 SING Y N 12 C7Y C23 C24 DOUB Y N 13 C7Y C24 C28 SING N N 14 C7Y C15 N14 SING N N 15 C7Y C28 C30 SING N N 16 C7Y C28 C29 SING N N 17 C7Y N14 C2 SING N N 18 C7Y C30 C29 SING N N 19 C7Y C2 C4 SING N N 20 C7Y C2 C1 SING N N 21 C7Y C5 C6 DOUB Y N 22 C7Y C5 C4 SING Y N 23 C7Y C6 C7 SING Y N 24 C7Y C4 N9 DOUB Y N 25 C7Y N9 C8 SING Y N 26 C7Y C7 C8 DOUB Y N 27 C7Y C7 N12 SING Y N 28 C7Y C8 C10 SING Y N 29 C7Y N12 C11 SING Y N 30 C7Y C10 C11 DOUB Y N 31 C7Y C5 H1 SING N N 32 C7Y C6 H2 SING N N 33 C7Y C10 H3 SING N N 34 C7Y N12 H4 SING N N 35 C7Y C17 H5 SING N N 36 C7Y C28 H6 SING N N 37 C7Y C1 H7 SING N N 38 C7Y C1 H8 SING N N 39 C7Y C1 H9 SING N N 40 C7Y C2 H10 SING N N 41 C7Y C11 H11 SING N N 42 C7Y N14 H12 SING N N 43 C7Y C18 H13 SING N N 44 C7Y N21 H14 SING N N 45 C7Y C23 H15 SING N N 46 C7Y N25 H16 SING N N 47 C7Y C29 H17 SING N N 48 C7Y C29 H18 SING N N 49 C7Y C30 H19 SING N N 50 C7Y C30 H20 SING N N 51 # 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 C7Y SMILES ACDLabs 12.01 "c1(nc2c(cc1)ncc2)C(C)Nc3nccc(n3)Nc5cc(C4CC4)nn5" C7Y InChI InChI 1.03 "InChI=1S/C19H20N8/c1-11(13-4-5-14-15(23-13)6-8-20-14)22-19-21-9-7-17(25-19)24-18-10-16(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t11-/m0/s1" C7Y InChIKey InChI 1.03 GUERACYCGKAFOU-NSHDSACASA-N C7Y SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4" C7Y SMILES CACTVS 3.385 "C[CH](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4" C7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5" C7Y SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5" # 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 C7Y "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine" C7Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-[(1~{S})-1-(1~{H}-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7Y "Create component" 2017-09-18 RCSB C7Y "Initial release" 2017-10-25 RCSB #