data_R6D # _chem_comp.id R6D _chem_comp.name "6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GS-9876 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 443.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R6D _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 6VOV _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 R6D C02 C1 C 0 1 Y N N -16.881 20.106 -7.007 3.552 0.626 -0.060 C02 R6D 1 R6D C03 C2 C 0 1 Y N N -18.191 19.789 -7.139 4.891 0.405 -0.046 C03 R6D 2 R6D C05 C3 C 0 1 Y N N -17.885 18.250 -5.350 4.503 -1.927 -0.031 C05 R6D 3 R6D C06 C4 C 0 1 Y N N -16.487 18.621 -5.233 3.069 -1.641 -0.046 C06 R6D 4 R6D C07 C5 C 0 1 Y N N -19.927 18.288 -6.141 6.637 -1.398 -0.016 C07 R6D 5 R6D C08 C6 C 0 1 Y N N -19.799 17.389 -5.109 6.505 -2.745 -0.007 C08 R6D 6 R6D C11 C7 C 0 1 Y N N -14.284 18.295 -4.067 0.778 -2.392 0.049 C11 R6D 7 R6D C12 C8 C 0 1 Y N N -16.250 21.088 -7.901 3.051 2.021 -0.083 C12 R6D 8 R6D C14 C9 C 0 1 Y N N -16.445 22.303 -9.877 3.457 4.284 -0.092 C14 R6D 9 R6D C15 C10 C 0 1 Y N N -15.188 22.828 -9.658 2.086 4.525 -0.124 C15 R6D 10 R6D C17 C11 C 0 1 Y N N -14.982 21.619 -7.700 1.680 2.271 -0.103 C17 R6D 11 R6D C18 C12 C 0 1 Y N N -13.698 17.592 -3.025 -0.146 -3.209 -0.589 C18 R6D 12 R6D C19 C13 C 0 1 Y N N -12.342 17.762 -2.723 -1.495 -2.934 -0.489 C19 R6D 13 R6D C20 C14 C 0 1 Y N N -11.518 18.629 -3.457 -1.928 -1.840 0.248 C20 R6D 14 R6D C21 C15 C 0 1 Y N N -12.124 19.319 -4.512 -1.004 -1.023 0.886 C21 R6D 15 R6D C22 C16 C 0 1 Y N N -13.475 19.150 -4.821 0.345 -1.298 0.787 C22 R6D 16 R6D C24 C17 C 0 1 N N N -9.674 20.178 -2.951 -3.530 -0.365 1.170 C24 R6D 17 R6D C25 C18 C 0 1 N N N -8.141 20.245 -3.011 -5.037 -0.139 1.321 C25 R6D 18 R6D C27 C19 C 0 1 N N N -7.903 17.875 -2.651 -5.408 -1.181 -0.832 C27 R6D 19 R6D C28 C20 C 0 1 N N N -9.429 17.698 -2.532 -3.901 -1.407 -0.983 C28 R6D 20 R6D C29 C21 C 0 1 N N N -6.211 19.528 -1.701 -7.077 0.308 0.096 C29 R6D 21 R6D C30 C22 C 0 1 N N N -6.180 20.820 -0.874 -7.386 1.694 0.692 C30 R6D 22 R6D C32 C23 C 0 1 N N N -5.788 18.848 -0.395 -7.698 0.854 -1.204 C32 R6D 23 R6D N01 N1 N 0 1 Y N N -16.025 19.524 -6.074 2.667 -0.386 -0.060 N01 R6D 24 R6D N04 N2 N 0 1 Y N N -18.691 18.852 -6.268 5.381 -0.872 -0.032 N04 R6D 25 R6D N09 N3 N 0 1 Y N N -18.514 17.370 -4.625 5.205 -3.045 -0.015 N09 R6D 26 R6D N10 N4 N 0 1 N N N -15.641 18.068 -4.310 2.146 -2.675 -0.047 N10 R6D 27 R6D N13 N5 N 0 1 Y N N -16.966 21.428 -8.996 3.911 3.038 -0.078 N13 R6D 28 R6D N16 N6 N 0 1 Y N N -14.448 22.491 -8.587 1.235 3.514 -0.123 N16 R6D 29 R6D N23 N7 N 0 1 N N N -10.153 18.803 -3.171 -3.296 -1.560 0.348 N23 R6D 30 R6D N26 N8 N 0 1 N N N -7.587 19.208 -2.131 -5.642 0.014 -0.010 N26 R6D 31 R6D N33 N9 N 0 1 N N N -17.192 22.673 -10.980 4.351 5.348 -0.093 N33 R6D 32 R6D O31 O1 O 0 1 N N N -6.111 20.048 0.362 -8.376 1.797 -0.351 O31 R6D 33 R6D H1 H1 H 0 1 N N N -18.812 20.250 -7.892 5.574 1.242 -0.047 H1 R6D 34 R6D H2 H2 H 0 1 N N N -20.811 18.501 -6.723 7.564 -0.844 -0.012 H2 R6D 35 R6D H3 H3 H 0 1 N N N -20.604 16.778 -4.729 7.316 -3.458 0.006 H3 R6D 36 R6D H4 H4 H 0 1 N N N -14.785 23.533 -10.370 1.717 5.540 -0.135 H4 R6D 37 R6D H5 H5 H 0 1 N N N -14.416 21.333 -6.826 0.982 1.448 -0.103 H5 R6D 38 R6D H6 H6 H 0 1 N N N -14.294 16.907 -2.441 0.190 -4.060 -1.163 H6 R6D 39 R6D H7 H7 H 0 1 N N N -11.916 17.208 -1.899 -2.214 -3.569 -0.985 H7 R6D 40 R6D H8 H8 H 0 1 N N N -11.531 20.001 -5.103 -1.341 -0.172 1.460 H8 R6D 41 R6D H9 H9 H 0 1 N N N -13.901 19.688 -5.655 1.064 -0.663 1.284 H9 R6D 42 R6D H10 H10 H 0 1 N N N -10.093 20.833 -3.729 -3.079 0.503 0.688 H10 R6D 43 R6D H11 H11 H 0 1 N N N -10.010 20.522 -1.962 -3.084 -0.507 2.154 H11 R6D 44 R6D H12 H12 H 0 1 N N N -7.804 20.072 -4.044 -5.484 -0.995 1.827 H12 R6D 45 R6D H13 H13 H 0 1 N N N -7.801 21.236 -2.675 -5.213 0.763 1.906 H13 R6D 46 R6D H14 H14 H 0 1 N N N -7.386 17.106 -2.059 -5.854 -1.039 -1.816 H14 R6D 47 R6D H15 H15 H 0 1 N N N -7.594 17.797 -3.704 -5.859 -2.048 -0.350 H15 R6D 48 R6D H16 H16 H 0 1 N N N -9.702 17.661 -1.467 -3.725 -2.309 -1.568 H16 R6D 49 R6D H17 H17 H 0 1 N N N -9.718 16.754 -3.018 -3.454 -0.552 -1.490 H17 R6D 50 R6D H18 H18 H 0 1 N N N -5.452 19.486 -2.496 -7.648 -0.503 0.549 H18 R6D 51 R6D H19 H19 H 0 1 N N N -5.295 21.447 -1.059 -7.807 1.658 1.697 H19 R6D 52 R6D H20 H20 H 0 1 N N N -7.089 21.432 -0.968 -6.568 2.408 0.596 H20 R6D 53 R6D H21 H21 H 0 1 N N N -6.401 17.975 -0.129 -6.975 1.311 -1.880 H21 R6D 54 R6D H22 H22 H 0 1 N N N -4.724 18.573 -0.361 -8.365 0.151 -1.704 H22 R6D 55 R6D H23 H23 H 0 1 N N N -16.064 17.389 -3.710 2.448 -3.595 -0.113 H23 R6D 56 R6D H25 H25 H 0 1 N N N -18.074 22.202 -10.959 4.019 6.260 -0.116 H25 R6D 57 R6D H26 H26 H 0 1 N N N -17.342 23.662 -10.964 5.306 5.180 -0.071 H26 R6D 58 # # 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 R6D N33 C14 SING N N 1 R6D C14 C15 DOUB Y N 2 R6D C14 N13 SING Y N 3 R6D C15 N16 SING Y N 4 R6D N13 C12 DOUB Y N 5 R6D N16 C17 DOUB Y N 6 R6D C12 C17 SING Y N 7 R6D C12 C02 SING N N 8 R6D C03 C02 DOUB Y N 9 R6D C03 N04 SING Y N 10 R6D C02 N01 SING Y N 11 R6D N04 C07 SING Y N 12 R6D N04 C05 SING Y N 13 R6D C07 C08 DOUB Y N 14 R6D N01 C06 DOUB Y N 15 R6D C05 C06 SING Y N 16 R6D C05 N09 DOUB Y N 17 R6D C06 N10 SING N N 18 R6D C08 N09 SING Y N 19 R6D C22 C21 DOUB Y N 20 R6D C22 C11 SING Y N 21 R6D C21 C20 SING Y N 22 R6D N10 C11 SING N N 23 R6D C11 C18 DOUB Y N 24 R6D C20 N23 SING N N 25 R6D C20 C19 DOUB Y N 26 R6D N23 C24 SING N N 27 R6D N23 C28 SING N N 28 R6D C18 C19 SING Y N 29 R6D C25 C24 SING N N 30 R6D C25 N26 SING N N 31 R6D C27 C28 SING N N 32 R6D C27 N26 SING N N 33 R6D N26 C29 SING N N 34 R6D C29 C30 SING N N 35 R6D C29 C32 SING N N 36 R6D C30 O31 SING N N 37 R6D C32 O31 SING N N 38 R6D C03 H1 SING N N 39 R6D C07 H2 SING N N 40 R6D C08 H3 SING N N 41 R6D C15 H4 SING N N 42 R6D C17 H5 SING N N 43 R6D C18 H6 SING N N 44 R6D C19 H7 SING N N 45 R6D C21 H8 SING N N 46 R6D C22 H9 SING N N 47 R6D C24 H10 SING N N 48 R6D C24 H11 SING N N 49 R6D C25 H12 SING N N 50 R6D C25 H13 SING N N 51 R6D C27 H14 SING N N 52 R6D C27 H15 SING N N 53 R6D C28 H16 SING N N 54 R6D C28 H17 SING N N 55 R6D C29 H18 SING N N 56 R6D C30 H19 SING N N 57 R6D C30 H20 SING N N 58 R6D C32 H21 SING N N 59 R6D C32 H22 SING N N 60 R6D N10 H23 SING N N 61 R6D N33 H25 SING N N 62 R6D N33 H26 SING N N 63 # # 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 R6D SMILES ACDLabs 12.01 "c1(nc(c2nccn2c1)Nc5ccc(N3CCN(CC3)C4COC4)cc5)c6cncc(n6)N" R6D InChI InChI 1.03 "InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)" R6D InChIKey InChI 1.03 XCIGZBVOUQVIPI-UHFFFAOYSA-N R6D SMILES_CANONICAL CACTVS 3.385 "Nc1cncc(n1)c2cn3ccnc3c(Nc4ccc(cc4)N5CCN(CC5)C6COC6)n2" R6D SMILES CACTVS 3.385 "Nc1cncc(n1)c2cn3ccnc3c(Nc4ccc(cc4)N5CCN(CC5)C6COC6)n2" R6D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Nc2c3nccn3cc(n2)c4cncc(n4)N)N5CCN(CC5)C6COC6" R6D SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Nc2c3nccn3cc(n2)c4cncc(n4)N)N5CCN(CC5)C6COC6" # # 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 R6D "SYSTEMATIC NAME" ACDLabs 12.01 "6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine" R6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(6-azanylpyrazin-2-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-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 R6D "Create component" 2020-02-03 RCSB R6D "Initial release" 2020-03-11 RCSB R6D "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R6D _pdbx_chem_comp_synonyms.name GS-9876 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##