data_77V # _chem_comp.id 77V _chem_comp.name "N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-09 _chem_comp.pdbx_modified_date 2016-10-21 _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 320.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77V _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 5T68 _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 77V C6 C1 C 0 1 Y N N 25.098 -5.133 -7.539 -3.765 1.774 -0.779 C6 77V 1 77V C1 C2 C 0 1 Y N N 24.735 -3.811 -7.674 -2.436 2.072 -0.772 C1 77V 2 77V C18 C3 C 0 1 Y N N 23.983 2.606 -10.734 1.197 -3.150 -0.410 C18 77V 3 77V C3 C4 C 0 1 Y N N 26.526 -3.319 -9.197 -1.960 0.111 0.549 C3 77V 4 77V C17 C5 C 0 1 Y N N 24.830 3.255 -11.599 2.464 -3.596 -0.373 C17 77V 5 77V C5 C6 C 0 1 Y N N 26.209 -5.540 -8.263 -4.229 0.632 -0.111 C5 77V 6 77V C11 C7 C 0 1 Y N N 24.659 1.420 -10.349 1.273 -1.694 -0.290 C11 77V 7 77V C4 C8 C 0 1 Y N N 26.894 -4.639 -9.052 -3.315 -0.204 0.558 C4 77V 8 77V C2 C9 C 0 1 Y N N 25.404 -2.922 -8.489 -1.525 1.246 -0.111 C2 77V 9 77V C10 C10 C 0 1 Y N N 25.876 1.420 -10.996 2.640 -1.398 -0.184 C10 77V 10 77V C9 C11 C 0 1 Y N N 26.896 -6.769 -8.432 -5.514 0.064 0.070 C9 77V 11 77V C15 C12 C 0 1 Y N N 26.772 0.382 -10.848 3.017 -0.057 -0.056 C15 77V 12 77V C13 C13 C 0 1 Y N N 25.190 -0.575 -9.409 0.785 0.554 -0.143 C13 77V 13 77V C22 C14 C 0 1 N N N 29.305 -1.558 -12.812 6.135 2.103 -0.273 C22 77V 14 77V C23 C15 C 0 1 N N N 27.972 -2.139 -12.450 5.805 2.050 1.220 C23 77V 15 77V C21 C16 C 0 1 N N N 28.580 -1.059 -11.597 4.732 1.703 0.186 C21 77V 16 77V C24 C17 C 0 1 N N N 26.550 -8.060 -7.815 -6.805 0.619 -0.473 C24 77V 17 77V N12 N1 N 0 1 Y N N 24.299 0.420 -9.519 0.383 -0.700 -0.266 N12 77V 18 77V N8 N2 N 0 1 Y N N 27.941 -6.659 -9.261 -5.394 -1.018 0.783 N8 77V 19 77V N14 N3 N 0 1 Y N N 26.368 -0.606 -10.039 2.069 0.874 -0.040 N14 77V 20 77V N7 N4 N 0 1 Y N N 27.920 -5.357 -9.602 -4.047 -1.227 1.105 N7 77V 21 77V N19 N5 N 0 1 N N N 24.875 -1.621 -8.525 -0.164 1.565 -0.121 N19 77V 22 77V N20 N6 N 0 1 N N N 28.015 0.300 -11.496 4.353 0.294 0.052 N20 77V 23 77V O16 O1 O 0 1 Y N N 25.979 2.541 -11.762 3.312 -2.563 -0.245 O16 77V 24 77V H1 H1 H 0 1 N N N 24.549 -5.814 -6.906 -4.462 2.419 -1.294 H1 77V 25 77V H2 H2 H 0 1 N N N 23.884 -3.453 -7.114 -2.083 2.955 -1.285 H2 77V 26 77V H3 H3 H 0 1 N N N 23.004 2.932 -10.413 0.302 -3.746 -0.510 H3 77V 27 77V H4 H4 H 0 1 N N N 27.079 -2.636 -9.825 -1.251 -0.524 1.060 H4 77V 28 77V H5 H5 H 0 1 N N N 24.616 4.197 -12.081 2.756 -4.634 -0.438 H5 77V 29 77V H6 H6 H 0 1 N N N 30.217 -2.162 -12.698 6.254 3.087 -0.728 H6 77V 30 77V H7 H7 H 0 1 N N N 29.401 -0.913 -13.698 6.776 1.319 -0.675 H7 77V 31 77V H8 H8 H 0 1 N N N 27.090 -1.920 -13.069 6.229 1.231 1.800 H8 77V 32 77V H9 H9 H 0 1 N N N 27.906 -3.169 -12.069 5.707 2.999 1.747 H9 77V 33 77V H10 H10 H 0 1 N N N 29.001 -1.436 -10.653 3.927 2.422 0.034 H10 77V 34 77V H11 H11 H 0 1 N N N 27.262 -8.829 -8.149 -6.993 0.201 -1.462 H11 77V 35 77V H12 H12 H 0 1 N N N 26.598 -7.967 -6.720 -7.624 0.354 0.195 H12 77V 36 77V H13 H13 H 0 1 N N N 25.532 -8.348 -8.115 -6.732 1.704 -0.545 H13 77V 37 77V H15 H15 H 0 1 N N N 24.185 -1.412 -7.832 0.116 2.493 -0.112 H15 77V 38 77V H16 H16 H 0 1 N N N 28.665 0.869 -10.992 5.037 -0.393 0.040 H16 77V 39 77V H14 H14 H 0 1 N N N 28.601 -4.947 -10.209 -3.694 -1.964 1.628 H14 77V 40 # 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 77V C22 C23 SING N N 1 77V C22 C21 SING N N 2 77V C23 C21 SING N N 3 77V O16 C17 SING Y N 4 77V O16 C10 SING Y N 5 77V C17 C18 DOUB Y N 6 77V C21 N20 SING N N 7 77V N20 C15 SING N N 8 77V C10 C15 DOUB Y N 9 77V C10 C11 SING Y N 10 77V C15 N14 SING Y N 11 77V C18 C11 SING Y N 12 77V C11 N12 DOUB Y N 13 77V N14 C13 DOUB Y N 14 77V N7 N8 SING Y N 15 77V N7 C4 SING Y N 16 77V N12 C13 SING Y N 17 77V C13 N19 SING N N 18 77V N8 C9 DOUB Y N 19 77V C3 C4 SING Y N 20 77V C3 C2 DOUB Y N 21 77V C4 C5 DOUB Y N 22 77V N19 C2 SING N N 23 77V C2 C1 SING Y N 24 77V C9 C5 SING Y N 25 77V C9 C24 SING N N 26 77V C5 C6 SING Y N 27 77V C1 C6 DOUB Y N 28 77V C6 H1 SING N N 29 77V C1 H2 SING N N 30 77V C18 H3 SING N N 31 77V C3 H4 SING N N 32 77V C17 H5 SING N N 33 77V C22 H6 SING N N 34 77V C22 H7 SING N N 35 77V C23 H8 SING N N 36 77V C23 H9 SING N N 37 77V C21 H10 SING N N 38 77V C24 H11 SING N N 39 77V C24 H12 SING N N 40 77V C24 H13 SING N N 41 77V N19 H15 SING N N 42 77V N20 H16 SING N N 43 77V N7 H14 SING N N 44 # 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 77V SMILES ACDLabs 12.01 "c1cc(cc2c1c(C)nn2)Nc4nc3ccoc3c(n4)NC5CC5" 77V InChI InChI 1.03 "InChI=1S/C17H16N6O/c1-9-12-5-4-11(8-14(12)23-22-9)19-17-20-13-6-7-24-15(13)16(21-17)18-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,23)(H2,18,19,20,21)" 77V InChIKey InChI 1.03 MDWXVGCLSBQVMP-UHFFFAOYSA-N 77V SMILES_CANONICAL CACTVS 3.385 "Cc1n[nH]c2cc(Nc3nc(NC4CC4)c5occc5n3)ccc12" 77V SMILES CACTVS 3.385 "Cc1n[nH]c2cc(Nc3nc(NC4CC4)c5occc5n3)ccc12" 77V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2ccc(cc2[nH]n1)Nc3nc4ccoc4c(n3)NC5CC5" 77V SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2ccc(cc2[nH]n1)Nc3nc4ccoc4c(n3)NC5CC5" # 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 77V "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine" 77V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}4-cyclopropyl-~{N}2-(3-methyl-1~{H}-indazol-6-yl)furo[3,2-d]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 77V "Create component" 2016-09-09 RCSB 77V "Initial release" 2016-10-26 RCSB #