data_50V # _chem_comp.id 50V _chem_comp.name "N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-08 _chem_comp.pdbx_modified_date 2015-08-21 _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 432.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50V _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 5CF8 _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 50V N14 N1 N 0 1 Y N N -1.653 46.852 0.709 -0.901 0.688 0.472 N14 50V 1 50V C13 C1 C 0 1 Y N N -1.880 47.435 -0.534 -2.175 0.158 0.575 C13 50V 2 50V C18 C2 C 0 1 N N N -0.428 46.880 1.526 -0.560 2.110 0.561 C18 50V 3 50V C15 C3 C 0 1 N N N -0.901 48.350 -1.157 -3.405 0.929 0.786 C15 50V 4 50V C19 C4 C 0 1 N N N 0.461 45.711 1.151 0.961 2.267 0.611 C19 50V 5 50V C20 C5 C 0 1 N N N -0.105 49.552 -3.117 -4.883 0.652 -1.132 C20 50V 6 50V C21 C6 C 0 1 N N N -1.149 47.270 -3.408 -3.894 2.913 -0.542 C21 50V 7 50V C22 C7 C 0 1 N N N -0.850 50.362 -4.119 -4.915 -0.852 -0.853 C22 50V 8 50V C23 C8 C 0 1 N N N -0.554 50.929 -2.771 -6.127 0.016 -0.509 C23 50V 9 50V C24 C9 C 0 1 N N N -0.769 45.874 -3.058 -2.730 3.343 -1.437 C24 50V 10 50V C11 C10 C 0 1 N N N -6.382 45.832 -1.763 -1.789 -4.604 0.117 C11 50V 11 50V C12 C11 C 0 1 Y N N -3.120 47.057 -0.985 -2.102 -1.196 0.449 C12 50V 12 50V C27 C12 C 0 1 Y N N -3.715 43.458 5.815 3.431 1.057 0.009 C27 50V 13 50V C1 C13 C 0 1 Y N N -3.691 46.211 0.004 -0.747 -1.536 0.261 C1 50V 14 50V C2 C14 C 0 1 Y N N -2.755 46.112 1.044 -0.009 -0.337 0.278 C2 50V 15 50V N3 N2 N 0 1 Y N N -2.840 45.393 2.169 1.313 -0.358 0.125 N3 50V 16 50V C4 C15 C 0 1 Y N N -3.962 44.694 2.366 1.987 -1.479 -0.052 C4 50V 17 50V C5 C16 C 0 1 Y N N -4.993 44.699 1.399 1.327 -2.723 -0.088 C5 50V 18 50V C6 C17 C 0 1 Y N N -4.864 45.467 0.241 -0.064 -2.755 0.075 C6 50V 19 50V N7 N3 N 0 1 N N N -4.129 44.043 3.568 3.363 -1.432 -0.205 N7 50V 20 50V N8 N4 N 0 1 Y N N -6.214 44.043 1.410 1.736 -4.005 -0.250 N8 50V 21 50V C9 C18 C 0 1 Y N N -6.779 44.413 0.281 0.706 -4.799 -0.204 C9 50V 22 50V N10 N5 N 0 1 Y N N -6.028 45.267 -0.468 -0.428 -4.073 0.004 N10 50V 23 50V N16 N6 N 0 1 N N N -0.789 48.390 -2.501 -4.042 1.482 -0.265 N16 50V 24 50V O17 O1 O 0 1 N N N -0.285 49.118 -0.428 -3.850 1.070 1.910 O17 50V 25 50V C25 C19 C 0 1 N N N -0.050 46.593 -4.151 -2.685 3.628 0.065 C25 50V 26 50V C26 C20 C 0 1 Y N N -3.247 44.052 4.650 4.029 -0.201 -0.171 C26 50V 27 50V C28 C21 C 0 1 Y N N -2.786 43.716 6.772 4.409 1.990 -0.019 C28 50V 28 50V N29 N7 N 0 1 Y N N -1.790 44.389 6.170 5.584 1.352 -0.205 N29 50V 29 50V N30 N8 N 0 1 Y N N -2.053 44.620 4.837 5.323 -0.021 -0.303 N30 50V 30 50V C31 C22 C 0 1 N N N -2.783 43.392 8.227 4.221 3.478 0.128 C31 50V 31 50V C32 C23 C 0 1 N N N -0.528 44.851 6.747 6.902 1.986 -0.298 C32 50V 32 50V H1 H1 H 0 1 N N N 0.111 47.822 1.346 -0.950 2.632 -0.313 H1 50V 33 50V H2 H2 H 0 1 N N N -0.696 46.809 2.590 -0.998 2.533 1.464 H2 50V 34 50V H3 H3 H 0 1 N N N 1.375 45.734 1.762 1.360 1.677 1.436 H3 50V 35 50V H4 H4 H 0 1 N N N -0.077 44.769 1.331 1.394 1.917 -0.327 H4 50V 36 50V H5 H5 H 0 1 N N N 0.730 45.782 0.087 1.214 3.317 0.758 H5 50V 37 50V H6 H6 H 0 1 N N N 0.972 49.432 -3.303 -4.948 0.973 -2.171 H6 50V 38 50V H7 H7 H 0 1 N N N -2.096 47.384 -3.956 -4.824 3.476 -0.621 H7 50V 39 50V H8 H8 H 0 1 N N N -0.331 50.753 -5.006 -5.002 -1.521 -1.710 H8 50V 40 50V H9 H9 H 0 1 N N N -1.882 50.092 -4.388 -4.311 -1.224 -0.026 H9 50V 41 50V H10 H10 H 0 1 N N N 0.184 51.738 -2.664 -6.320 0.215 0.545 H10 50V 42 50V H11 H11 H 0 1 N N N -1.367 51.077 -2.045 -7.011 -0.082 -1.139 H11 50V 43 50V H12 H12 H 0 1 N N N -1.447 45.042 -3.300 -2.075 2.561 -1.821 H12 50V 44 50V H13 H13 H 0 1 N N N -0.257 45.665 -2.107 -2.895 4.188 -2.106 H13 50V 45 50V H14 H14 H 0 1 N N N -7.381 45.478 -2.057 -2.246 -4.648 -0.871 H14 50V 46 50V H15 H15 H 0 1 N N N -6.387 46.930 -1.695 -1.754 -5.606 0.546 H15 50V 47 50V H16 H16 H 0 1 N N N -5.645 45.515 -2.515 -2.380 -3.954 0.763 H16 50V 48 50V H17 H17 H 0 1 N N N -3.577 47.349 -1.919 -2.932 -1.886 0.487 H17 50V 49 50V H18 H18 H 0 1 N N N -4.633 42.902 5.936 2.376 1.245 0.143 H18 50V 50 50V H19 H19 H 0 1 N N N -4.968 43.509 3.677 3.865 -2.252 -0.336 H19 50V 51 50V H20 H20 H 0 1 N N N -7.756 44.069 -0.026 0.746 -5.874 -0.305 H20 50V 52 50V H21 H21 H 0 1 N N N -0.198 46.291 -5.198 -2.820 4.661 0.385 H21 50V 53 50V H22 H22 H 0 1 N N N 0.992 46.914 -4.006 -2.000 3.034 0.670 H22 50V 54 50V H23 H23 H 0 1 N N N -2.308 42.412 8.384 4.289 3.750 1.181 H23 50V 55 50V H24 H24 H 0 1 N N N -2.220 44.163 8.773 4.996 3.999 -0.433 H24 50V 56 50V H25 H25 H 0 1 N N N -3.818 43.362 8.598 3.241 3.760 -0.258 H25 50V 57 50V H26 H26 H 0 1 N N N 0.069 45.353 5.971 7.342 2.056 0.697 H26 50V 58 50V H27 H27 H 0 1 N N N -0.735 45.558 7.564 7.548 1.387 -0.939 H27 50V 59 50V H28 H28 H 0 1 N N N 0.032 43.990 7.141 6.795 2.985 -0.719 H28 50V 60 # 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 50V C25 C21 SING N N 1 50V C25 C24 SING N N 2 50V C22 C20 SING N N 3 50V C22 C23 SING N N 4 50V C21 C24 SING N N 5 50V C21 N16 SING N N 6 50V C20 C23 SING N N 7 50V C20 N16 SING N N 8 50V N16 C15 SING N N 9 50V C11 N10 SING N N 10 50V C15 C13 SING N N 11 50V C15 O17 DOUB N N 12 50V C12 C13 DOUB Y N 13 50V C12 C1 SING Y N 14 50V C13 N14 SING Y N 15 50V N10 C6 SING Y N 16 50V N10 C9 SING Y N 17 50V C1 C6 DOUB Y N 18 50V C1 C2 SING Y N 19 50V C6 C5 SING Y N 20 50V C9 N8 DOUB Y N 21 50V N14 C2 SING Y N 22 50V N14 C18 SING N N 23 50V C2 N3 DOUB Y N 24 50V C19 C18 SING N N 25 50V C5 N8 SING Y N 26 50V C5 C4 DOUB Y N 27 50V N3 C4 SING Y N 28 50V C4 N7 SING N N 29 50V N7 C26 SING N N 30 50V C26 N30 DOUB Y N 31 50V C26 C27 SING Y N 32 50V N30 N29 SING Y N 33 50V C27 C28 DOUB Y N 34 50V N29 C32 SING N N 35 50V N29 C28 SING Y N 36 50V C28 C31 SING N N 37 50V C18 H1 SING N N 38 50V C18 H2 SING N N 39 50V C19 H3 SING N N 40 50V C19 H4 SING N N 41 50V C19 H5 SING N N 42 50V C20 H6 SING N N 43 50V C21 H7 SING N N 44 50V C22 H8 SING N N 45 50V C22 H9 SING N N 46 50V C23 H10 SING N N 47 50V C23 H11 SING N N 48 50V C24 H12 SING N N 49 50V C24 H13 SING N N 50 50V C11 H14 SING N N 51 50V C11 H15 SING N N 52 50V C11 H16 SING N N 53 50V C12 H17 SING N N 54 50V C27 H18 SING N N 55 50V N7 H19 SING N N 56 50V C9 H20 SING N N 57 50V C25 H21 SING N N 58 50V C25 H22 SING N N 59 50V C31 H23 SING N N 60 50V C31 H24 SING N N 61 50V C31 H25 SING N N 62 50V C32 H26 SING N N 63 50V C32 H27 SING N N 64 50V C32 H28 SING N N 65 # 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 50V SMILES ACDLabs 12.01 "n1(c4c(cc1C(=O)N(C2CC2)C3CC3)c6c(c(n4)Nc5cc(C)n(C)n5)ncn6C)CC" 50V InChI InChI 1.03 "InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)" 50V InChIKey InChI 1.03 JCINBYQJBYJGDM-UHFFFAOYSA-N 50V SMILES_CANONICAL CACTVS 3.385 "CCn1c(cc2c1nc(Nc3cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6" 50V SMILES CACTVS 3.385 "CCn1c(cc2c1nc(Nc3cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6" 50V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4cc(n(n4)C)C)C(=O)N(C5CC5)C6CC6" 50V SMILES "OpenEye OEToolkits" 1.9.2 "CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4cc(n(n4)C)C)C(=O)N(C5CC5)C6CC6" # 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 50V "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-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 50V "Create component" 2015-07-08 RCSB 50V "Initial release" 2015-08-26 RCSB #