data_H6H # _chem_comp.id H6H _chem_comp.name "~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 N9 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-16 _chem_comp.pdbx_modified_date 2019-05-10 _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 573.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6H _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 6I7N _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 H6H CAP C1 C 0 1 Y N N 26.393 36.639 0.968 -7.032 -0.961 -0.836 CAP H6H 1 H6H CBK C2 C 0 1 Y N N 26.262 38.034 0.729 -8.265 -0.316 -1.032 CBK H6H 2 H6H CAN C3 C 0 1 Y N N 27.252 38.746 -0.003 -8.860 -0.252 -2.304 CAN H6H 3 H6H CAK C4 C 0 1 Y N N 27.103 40.090 -0.224 -10.055 0.380 -2.456 CAK H6H 4 H6H CAJ C5 C 0 1 Y N N 25.968 40.787 0.273 -10.700 0.968 -1.369 CAJ H6H 5 H6H CAM C6 C 0 1 Y N N 25.000 40.127 0.981 -10.154 0.926 -0.124 CAM H6H 6 H6H CBJ C7 C 0 1 Y N N 25.129 38.731 1.224 -8.921 0.280 0.073 CBJ H6H 7 H6H CAO C8 C 0 1 Y N N 24.143 38.007 1.954 -8.326 0.216 1.344 CAO H6H 8 H6H CAL C9 C 0 1 Y N N 24.287 36.659 2.172 -7.131 -0.417 1.497 CAL H6H 9 H6H CBI C10 C 0 1 Y N N 25.421 35.953 1.673 -6.485 -1.004 0.411 CBI H6H 10 H6H CAV C11 C 0 1 N N N 25.491 34.492 1.963 -5.166 -1.702 0.619 CAV H6H 11 H6H CAT C12 C 0 1 N N N 26.127 33.709 0.810 -4.024 -0.703 0.427 CAT H6H 12 H6H NBB N1 N 0 1 N N N 26.423 32.325 1.223 -2.742 -1.382 0.630 NBB H6H 13 H6H CBE C13 C 0 1 Y N N 27.059 32.034 2.428 -1.559 -0.676 0.507 CBE H6H 14 H6H NBA N2 N 0 1 Y N N 27.162 30.715 2.760 -0.416 -1.314 0.696 NBA H6H 15 H6H NAZ N3 N 0 1 Y N N 27.527 33.087 3.203 -1.615 0.615 0.200 NAZ H6H 16 H6H CBH C14 C 0 1 Y N N 28.135 32.855 4.385 -0.508 1.336 0.071 CBH H6H 17 H6H NBN N4 N 0 1 N N N 28.580 33.987 5.108 -0.573 2.677 -0.248 NBN H6H 18 H6H CAB C15 C 0 1 N N N 29.082 33.923 6.501 -1.967 3.115 -0.403 CAB H6H 19 H6H CAA C16 C 0 1 N N N 28.569 35.349 4.510 0.126 3.491 0.755 CAA H6H 20 H6H CBL C17 C 0 1 Y N N 28.293 31.516 4.810 0.736 0.701 0.268 CBL H6H 21 H6H CAI C18 C 0 1 Y N N 28.866 30.882 5.940 2.078 1.127 0.217 CAI H6H 22 H6H CBM C19 C 0 1 Y N N 27.787 30.492 3.961 0.746 -0.673 0.587 CBM H6H 23 H6H NBP N5 N 0 1 Y N N 28.037 29.251 4.571 2.052 -1.052 0.721 NBP H6H 24 H6H CAX C20 C 0 1 N N N 27.720 27.914 4.068 2.519 -2.401 1.050 CAX H6H 25 H6H CAU C21 C 0 1 N N N 26.515 27.811 3.133 2.773 -3.182 -0.240 CAU H6H 26 H6H CBC C22 C 0 1 N N N 25.325 27.401 3.959 3.158 -4.600 0.098 CBC H6H 27 H6H OAF O1 O 0 1 N N N 25.206 26.260 4.422 3.130 -4.977 1.250 OAF H6H 28 H6H NAC N6 N 0 1 N N N 24.297 28.272 4.251 3.534 -5.447 -0.880 NAC H6H 29 H6H CBG C23 C 0 1 Y N N 28.729 29.526 5.787 2.863 0.051 0.501 CBG H6H 30 H6H CBF C24 C 0 1 N N N 29.179 28.582 6.795 4.329 0.055 0.553 CBF H6H 31 H6H OAH O2 O 0 1 N N N 30.257 28.038 6.831 4.925 -0.921 0.968 OAH H6H 32 H6H N N7 N 0 1 N N N 28.149 28.364 7.854 5.015 1.139 0.141 N H6H 33 H6H CA C25 C 0 1 N N N 28.516 27.448 8.964 4.296 2.312 -0.365 CA H6H 34 H6H C C26 C 0 1 N N N 29.740 28.037 9.590 3.772 3.118 0.795 C H6H 35 H6H O O3 O 0 1 N N N 29.766 28.750 10.598 3.890 2.699 1.928 O H6H 36 H6H NAD N8 N 0 1 N N N 30.925 27.782 9.015 3.172 4.304 0.575 NAD H6H 37 H6H CAW C27 C 0 1 N N N 26.839 29.100 7.735 6.478 1.145 0.198 CAW H6H 38 H6H CAS C28 C 0 1 N N N 25.967 28.938 8.981 7.042 0.605 -1.118 CAS H6H 39 H6H CAR C29 C 0 1 N N N 24.610 29.599 8.822 8.571 0.612 -1.058 CAR H6H 40 H6H CAQ C30 C 0 1 N N N 23.526 28.872 9.611 9.135 0.071 -2.374 CAQ H6H 41 H6H NAE N9 N 0 1 N N N 22.157 29.497 9.497 10.603 0.078 -2.317 NAE H6H 42 H6H H1 H1 H 0 1 N N N 27.258 36.111 0.596 -6.523 -1.424 -1.668 H1 H6H 43 H6H H2 H2 H 0 1 N N N 28.120 38.228 -0.384 -8.371 -0.702 -3.155 H2 H6H 44 H6H H3 H3 H 0 1 N N N 27.856 40.626 -0.782 -10.511 0.428 -3.434 H3 H6H 45 H6H H4 H4 H 0 1 N N N 25.869 41.847 0.090 -11.648 1.464 -1.518 H4 H6H 46 H6H H5 H5 H 0 1 N N N 24.141 40.664 1.354 -10.665 1.386 0.709 H5 H6H 47 H6H H6 H6 H 0 1 N N N 23.275 38.522 2.339 -8.814 0.666 2.196 H6 H6H 48 H6H H7 H7 H 0 1 N N N 23.531 36.126 2.729 -6.675 -0.465 2.476 H7 H6H 49 H6H H8 H8 H 0 1 N N N 24.472 34.114 2.130 -5.127 -2.110 1.629 H8 H6H 50 H6H H9 H9 H 0 1 N N N 26.092 34.338 2.871 -5.066 -2.512 -0.104 H9 H6H 51 H6H H10 H10 H 0 1 N N N 27.062 34.204 0.509 -4.064 -0.295 -0.583 H10 H6H 52 H6H H11 H11 H 0 1 N N N 25.431 33.691 -0.042 -4.125 0.107 1.150 H11 H6H 53 H6H H12 H12 H 0 1 N N N 25.545 31.846 1.247 -2.723 -2.326 0.850 H12 H6H 54 H6H H13 H13 H 0 1 N N N 29.365 34.932 6.836 -2.505 2.951 0.531 H13 H6H 55 H6H H14 H14 H 0 1 N N N 28.293 33.527 7.157 -1.989 4.175 -0.654 H14 H6H 56 H6H H15 H15 H 0 1 N N N 29.961 33.263 6.544 -2.440 2.542 -1.200 H15 H6H 57 H6H H16 H16 H 0 1 N N N 28.954 36.074 5.242 1.174 3.193 0.800 H16 H6H 58 H6H H17 H17 H 0 1 N N N 29.205 35.361 3.613 0.060 4.544 0.480 H17 H6H 59 H6H H18 H18 H 0 1 N N N 27.539 35.619 4.233 -0.336 3.341 1.731 H18 H6H 60 H6H H19 H19 H 0 1 N N N 29.331 31.381 6.778 2.422 2.126 -0.007 H19 H6H 61 H6H H20 H20 H 0 1 N N N 27.527 27.266 4.936 3.443 -2.336 1.624 H20 H6H 62 H6H H21 H21 H 0 1 N N N 28.600 27.544 3.522 1.760 -2.914 1.642 H21 H6H 63 H6H H22 H22 H 0 1 N N N 26.708 27.057 2.355 1.867 -3.187 -0.847 H22 H6H 64 H6H H23 H23 H 0 1 N N N 26.324 28.786 2.660 3.581 -2.710 -0.798 H23 H6H 65 H6H H24 H24 H 0 1 N N N 23.523 27.964 4.804 3.487 -5.169 -1.808 H24 H6H 66 H6H H25 H25 H 0 1 N N N 24.326 29.212 3.910 3.853 -6.336 -0.655 H25 H6H 67 H6H H26 H26 H 0 1 N N N 27.700 27.390 9.699 4.975 2.926 -0.957 H26 H6H 68 H6H H27 H27 H 0 1 N N N 28.731 26.442 8.575 3.463 1.987 -0.988 H27 H6H 69 H6H H28 H28 H 0 1 N N N 31.763 28.163 9.406 3.004 4.602 -0.333 H28 H6H 70 H6H H29 H29 H 0 1 N N N 30.970 27.211 8.195 2.908 4.861 1.324 H29 H6H 71 H6H H30 H30 H 0 1 N N N 27.047 30.170 7.585 6.832 2.165 0.353 H30 H6H 72 H6H H31 H31 H 0 1 N N N 26.291 28.708 6.866 6.812 0.515 1.022 H31 H6H 73 H6H H32 H32 H 0 1 N N N 25.818 27.865 9.172 6.689 -0.414 -1.273 H32 H6H 74 H6H H33 H33 H 0 1 N N N 26.485 29.394 9.837 6.708 1.235 -1.942 H33 H6H 75 H6H H34 H34 H 0 1 N N N 24.676 30.637 9.181 8.925 1.631 -0.903 H34 H6H 76 H6H H35 H35 H 0 1 N N N 24.336 29.597 7.757 8.905 -0.019 -0.234 H35 H6H 77 H6H H36 H36 H 0 1 N N N 23.465 27.837 9.242 8.782 -0.948 -2.529 H36 H6H 78 H6H H37 H37 H 0 1 N N N 23.816 28.866 10.672 8.801 0.701 -3.198 H37 H6H 79 H6H H38 H38 H 0 1 N N N 21.503 28.968 10.038 10.936 -0.447 -1.522 H38 H6H 80 H6H H39 H39 H 0 1 N N N 22.190 30.436 9.839 11.000 -0.275 -3.175 H39 H6H 81 # # 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 H6H CAK CAN DOUB Y N 1 H6H CAK CAJ SING Y N 2 H6H CAN CBK SING Y N 3 H6H CAJ CAM DOUB Y N 4 H6H CBK CAP DOUB Y N 5 H6H CBK CBJ SING Y N 6 H6H CAT NBB SING N N 7 H6H CAT CAV SING N N 8 H6H CAP CBI SING Y N 9 H6H CAM CBJ SING Y N 10 H6H NBB CBE SING N N 11 H6H CBJ CAO DOUB Y N 12 H6H CBI CAV SING N N 13 H6H CBI CAL DOUB Y N 14 H6H CAO CAL SING Y N 15 H6H CBE NBA DOUB Y N 16 H6H CBE NAZ SING Y N 17 H6H NBA CBM SING Y N 18 H6H CAU CBC SING N N 19 H6H CAU CAX SING N N 20 H6H NAZ CBH DOUB Y N 21 H6H CBC NAC SING N N 22 H6H CBC OAF DOUB N N 23 H6H CBM NBP SING Y N 24 H6H CBM CBL DOUB Y N 25 H6H CAX NBP SING N N 26 H6H CBH CBL SING Y N 27 H6H CBH NBN SING N N 28 H6H CAA NBN SING N N 29 H6H NBP CBG SING Y N 30 H6H CBL CAI SING Y N 31 H6H NBN CAB SING N N 32 H6H CBG CAI DOUB Y N 33 H6H CBG CBF SING N N 34 H6H CBF OAH DOUB N N 35 H6H CBF N SING N N 36 H6H CAW N SING N N 37 H6H CAW CAS SING N N 38 H6H N CA SING N N 39 H6H CAR CAS SING N N 40 H6H CAR CAQ SING N N 41 H6H CA C SING N N 42 H6H NAD C SING N N 43 H6H NAE CAQ SING N N 44 H6H C O DOUB N N 45 H6H CAP H1 SING N N 46 H6H CAN H2 SING N N 47 H6H CAK H3 SING N N 48 H6H CAJ H4 SING N N 49 H6H CAM H5 SING N N 50 H6H CAO H6 SING N N 51 H6H CAL H7 SING N N 52 H6H CAV H8 SING N N 53 H6H CAV H9 SING N N 54 H6H CAT H10 SING N N 55 H6H CAT H11 SING N N 56 H6H NBB H12 SING N N 57 H6H CAB H13 SING N N 58 H6H CAB H14 SING N N 59 H6H CAB H15 SING N N 60 H6H CAA H16 SING N N 61 H6H CAA H17 SING N N 62 H6H CAA H18 SING N N 63 H6H CAI H19 SING N N 64 H6H CAX H20 SING N N 65 H6H CAX H21 SING N N 66 H6H CAU H22 SING N N 67 H6H CAU H23 SING N N 68 H6H NAC H24 SING N N 69 H6H NAC H25 SING N N 70 H6H CA H26 SING N N 71 H6H CA H27 SING N N 72 H6H NAD H28 SING N N 73 H6H NAD H29 SING N N 74 H6H CAW H30 SING N N 75 H6H CAW H31 SING N N 76 H6H CAS H32 SING N N 77 H6H CAS H33 SING N N 78 H6H CAR H34 SING N N 79 H6H CAR H35 SING N N 80 H6H CAQ H36 SING N N 81 H6H CAQ H37 SING N N 82 H6H NAE H38 SING N N 83 H6H NAE H39 SING N N 84 # # 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 H6H InChI InChI 1.03 "InChI=1S/C30H39N9O3/c1-37(2)27-23-18-24(29(42)38(19-26(33)41)15-6-5-13-31)39(16-12-25(32)40)28(23)36-30(35-27)34-14-11-20-9-10-21-7-3-4-8-22(21)17-20/h3-4,7-10,17-18H,5-6,11-16,19,31H2,1-2H3,(H2,32,40)(H2,33,41)(H,34,35,36)" H6H InChIKey InChI 1.03 WDNXQKSPKHPWGU-UHFFFAOYSA-N H6H SMILES_CANONICAL CACTVS 3.385 "CN(C)c1nc(NCCc2ccc3ccccc3c2)nc4n(CCC(N)=O)c(cc14)C(=O)N(CCCCN)CC(N)=O" H6H SMILES CACTVS 3.385 "CN(C)c1nc(NCCc2ccc3ccccc3c2)nc4n(CCC(N)=O)c(cc14)C(=O)N(CCCCN)CC(N)=O" H6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)c1c2cc(n(c2nc(n1)NCCc3ccc4ccccc4c3)CCC(=O)N)C(=O)N(CCCCN)CC(=O)N" H6H SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)c1c2cc(n(c2nc(n1)NCCc3ccc4ccccc4c3)CCC(=O)N)C(=O)N(CCCCN)CC(=O)N" # _pdbx_chem_comp_identifier.comp_id H6H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H6H "Create component" 2018-11-16 EBI H6H "Initial release" 2019-05-15 RCSB ##