data_L1E # _chem_comp.id L1E _chem_comp.name "N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H19 Cl N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-03 _chem_comp.pdbx_modified_date 2021-03-13 _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 478.936 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L1E _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 3IDP _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 L1E C5 C5 C 0 1 Y N N 9.267 23.559 30.494 -0.355 -1.014 1.568 C5 L1E 1 L1E C7 C7 C 0 1 Y N N 6.307 21.445 30.644 -2.861 1.530 0.731 C7 L1E 2 L1E C8 C8 C 0 1 Y N N 5.931 20.098 30.576 -2.990 2.522 1.705 C8 L1E 3 L1E C10 C10 C 0 1 Y N N 3.633 20.710 30.990 -4.019 3.905 0.050 C10 L1E 4 L1E C15 C15 C 0 1 Y N N 4.450 24.789 32.758 -0.880 0.301 -1.102 C15 L1E 5 L1E C17 C17 C 0 1 Y N N 2.956 26.637 32.303 -0.094 -1.984 -1.397 C17 L1E 6 L1E C20 C20 C 0 1 N N N 4.382 25.387 28.987 -3.765 -1.872 -2.247 C20 L1E 7 L1E C21 C21 C 0 1 Y N N 5.056 23.942 33.681 -0.588 1.633 -0.755 C21 L1E 8 L1E C22 C22 C 0 1 Y N N 4.788 24.095 35.030 0.683 1.954 -0.389 C22 L1E 9 L1E C24 C24 C 0 1 Y N N 3.342 25.875 34.605 1.454 -0.218 -0.663 C24 L1E 10 L1E C26 C26 C 0 1 Y N N 2.622 27.340 36.306 3.799 -0.670 -0.332 C26 L1E 11 L1E C28 C28 C 0 1 Y N N 3.970 28.107 38.164 5.962 -1.032 0.640 C28 L1E 12 L1E C27 C27 C 0 1 Y N N 3.871 27.518 36.907 4.682 -1.477 0.376 C27 L1E 13 L1E C29 C29 C 0 1 Y N N 2.807 28.517 38.810 6.366 0.217 0.201 C29 L1E 14 L1E CL32 CL32 CL 0 0 N N N 2.933 29.256 40.363 7.976 0.774 0.535 CL32 L1E 15 L1E C30 C30 C 0 1 Y N N 1.554 28.346 38.228 5.489 1.023 -0.504 C30 L1E 16 L1E C31 C31 C 0 1 Y N N 1.468 27.756 36.969 4.208 0.583 -0.771 C31 L1E 17 L1E N25 N25 N 0 1 N N N 2.507 26.794 35.100 2.504 -1.121 -0.605 N25 L1E 18 L1E N23 N23 N 0 1 Y N N 3.951 25.027 35.450 1.652 1.048 -0.351 N23 L1E 19 L1E C16 C16 C 0 1 Y N N 3.575 25.778 33.219 0.168 -0.651 -1.056 C16 L1E 20 L1E C18 C18 C 0 1 Y N N 3.223 26.498 30.944 -1.353 -2.354 -1.770 C18 L1E 21 L1E C19 C19 C 0 1 Y N N 4.103 25.511 30.486 -2.387 -1.426 -1.830 C19 L1E 22 L1E C14 C14 C 0 1 Y N N 4.719 24.641 31.393 -2.169 -0.105 -1.496 C14 L1E 23 L1E N13 N13 N 0 1 N N N 5.576 23.689 30.974 -3.215 0.817 -1.548 N13 L1E 24 L1E C12 C12 C 0 1 Y N N 5.283 22.384 30.899 -3.332 1.789 -0.565 C12 L1E 25 L1E N11 N11 N 0 1 Y N N 3.993 21.984 31.058 -3.888 2.955 -0.855 N11 L1E 26 L1E C9 C9 C 0 1 Y N N 4.597 19.731 30.750 -3.579 3.724 1.347 C9 L1E 27 L1E C3 C3 C 0 1 Y N N 7.664 21.832 30.513 -2.233 0.230 1.059 C3 L1E 28 L1E N4 N4 N 0 1 Y N N 8.010 23.131 30.582 -0.921 0.141 1.275 N4 L1E 29 L1E N6 N6 N 0 1 Y N N 10.279 22.725 30.344 -1.038 -2.135 1.659 N6 L1E 30 L1E C1 C1 C 0 1 Y N N 10.030 21.413 30.286 -2.357 -2.146 1.454 C1 L1E 31 L1E C2 C2 C 0 1 Y N N 8.723 20.930 30.374 -3.002 -0.936 1.139 C2 L1E 32 L1E N35 N35 N 0 1 Y N N 8.800 19.605 30.275 -4.335 -1.242 0.983 N35 L1E 33 L1E C34 C34 C 0 1 Y N N 10.085 19.272 30.147 -4.468 -2.571 1.197 C34 L1E 34 L1E N33 N33 N 0 1 Y N N 10.838 20.372 30.143 -3.308 -3.100 1.472 N33 L1E 35 L1E H5 H5 H 0 1 N N N 9.465 24.619 30.547 0.711 -1.042 1.735 H5 L1E 36 L1E H8 H8 H 0 1 N N N 6.677 19.340 30.388 -2.638 2.357 2.713 H8 L1E 37 L1E H10 H10 H 0 1 N N N 2.598 20.431 31.120 -4.478 4.843 -0.228 H10 L1E 38 L1E H17 H17 H 0 1 N N N 2.276 27.402 32.648 0.698 -2.717 -1.365 H17 L1E 39 L1E H20 H20 H 0 1 N N N 5.242 26.019 28.720 -4.355 -2.106 -1.360 H20 L1E 40 L1E H20A H20A H 0 0 N N N 4.607 24.339 28.742 -4.251 -1.074 -2.807 H20A L1E 41 L1E H20B H20B H 0 0 N N N 3.497 25.714 28.421 -3.685 -2.760 -2.874 H20B L1E 42 L1E H21 H21 H 0 1 N N N 5.732 23.169 33.346 -1.360 2.389 -0.778 H21 L1E 43 L1E H22 H22 H 0 1 N N N 5.268 23.446 35.747 0.910 2.975 -0.122 H22 L1E 44 L1E H28 H28 H 0 1 N N N 4.934 28.244 38.631 6.648 -1.658 1.190 H28 L1E 45 L1E H27 H27 H 0 1 N N N 4.765 27.197 36.393 4.367 -2.451 0.719 H27 L1E 46 L1E H30 H30 H 0 1 N N N 0.662 28.666 38.745 5.807 1.997 -0.845 H30 L1E 47 L1E H31 H31 H 0 1 N N N 0.503 27.620 36.504 3.524 1.212 -1.321 H31 L1E 48 L1E HN25 HN25 H 0 0 N N N 1.745 27.090 34.524 2.341 -2.065 -0.755 HN25 L1E 49 L1E H18 H18 H 0 1 N N N 2.746 27.159 30.235 -1.547 -3.384 -2.032 H18 L1E 50 L1E HN13 HN13 H 0 0 N N N 6.494 23.977 30.700 -3.860 0.779 -2.272 HN13 L1E 51 L1E H9 H9 H 0 1 N N N 4.311 18.691 30.699 -3.694 4.512 2.077 H9 L1E 52 L1E H34 H34 H 0 1 N N N 10.459 18.263 30.060 -5.399 -3.115 1.147 H34 L1E 53 L1E HN35 HN35 H 0 0 N N N 8.028 18.969 30.293 -5.046 -0.620 0.762 HN35 L1E 54 # # 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 L1E N6 C5 DOUB Y N 1 L1E C5 N4 SING Y N 2 L1E C5 H5 SING N N 3 L1E C3 C7 SING Y N 4 L1E C8 C7 DOUB Y N 5 L1E C7 C12 SING Y N 6 L1E C8 C9 SING Y N 7 L1E C8 H8 SING N N 8 L1E C9 C10 DOUB Y N 9 L1E C10 N11 SING Y N 10 L1E C10 H10 SING N N 11 L1E C14 C15 DOUB Y N 12 L1E C15 C16 SING Y N 13 L1E C15 C21 SING Y N 14 L1E C18 C17 SING Y N 15 L1E C17 C16 DOUB Y N 16 L1E C17 H17 SING N N 17 L1E C20 C19 SING N N 18 L1E C20 H20 SING N N 19 L1E C20 H20A SING N N 20 L1E C20 H20B SING N N 21 L1E C21 C22 DOUB Y N 22 L1E C21 H21 SING N N 23 L1E C22 N23 SING Y N 24 L1E C22 H22 SING N N 25 L1E C16 C24 SING Y N 26 L1E C24 N25 SING N N 27 L1E C24 N23 DOUB Y N 28 L1E N25 C26 SING N N 29 L1E C26 C27 DOUB Y N 30 L1E C26 C31 SING Y N 31 L1E C27 C28 SING Y N 32 L1E C28 C29 DOUB Y N 33 L1E C28 H28 SING N N 34 L1E C27 H27 SING N N 35 L1E C30 C29 SING Y N 36 L1E C29 CL32 SING N N 37 L1E C31 C30 DOUB Y N 38 L1E C30 H30 SING N N 39 L1E C31 H31 SING N N 40 L1E N25 HN25 SING N N 41 L1E C19 C18 DOUB Y N 42 L1E C18 H18 SING N N 43 L1E C19 C14 SING Y N 44 L1E N13 C14 SING N N 45 L1E C12 N13 SING N N 46 L1E N13 HN13 SING N N 47 L1E C12 N11 DOUB Y N 48 L1E C9 H9 SING N N 49 L1E C2 C3 SING Y N 50 L1E C3 N4 DOUB Y N 51 L1E C1 N6 SING Y N 52 L1E N33 C1 SING Y N 53 L1E C1 C2 DOUB Y N 54 L1E N35 C2 SING Y N 55 L1E C34 N35 SING Y N 56 L1E N33 C34 DOUB Y N 57 L1E C34 H34 SING N N 58 L1E N35 HN35 SING N N 59 # # 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 L1E SMILES ACDLabs 11.02 "Clc1ccc(cc1)Nc2nccc3c2ccc(c3Nc6ncccc6c4ncnc5ncnc45)C" L1E SMILES_CANONICAL CACTVS 3.352 "Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc6nc[nH]c56" L1E SMILES CACTVS 3.352 "Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc6nc[nH]c56" L1E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4)ccnc2Nc6ccc(cc6)Cl" L1E SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4)ccnc2Nc6ccc(cc6)Cl" L1E InChI InChI 1.03 "InChI=1S/C26H19ClN8/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33)" L1E InChIKey InChI 1.03 KKVYYGGCHJGEFJ-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 L1E "SYSTEMATIC NAME" ACDLabs 11.02 "N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine" L1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N1-(4-chlorophenyl)-6-methyl-N5-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-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 L1E "Create component" 2009-08-03 RCSB L1E "Modify aromatic_flag" 2011-06-04 RCSB L1E "Modify descriptor" 2011-06-04 RCSB L1E "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L1E _pdbx_chem_comp_synonyms.name "N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##