data_G54 # _chem_comp.id G54 _chem_comp.name "[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-04 _chem_comp.pdbx_modified_date 2018-11-23 _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 289.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G54 _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 6DB3 _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 G54 N3 N1 N 0 1 Y N N 1.454 12.112 -3.575 5.007 -0.433 0.533 N3 G54 1 G54 C4 C1 C 0 1 Y N N -3.002 17.671 -5.466 -2.070 -1.762 -0.356 C4 G54 2 G54 N2 N2 N 0 1 Y N N 2.650 14.149 -3.012 3.985 1.694 -0.252 N2 G54 3 G54 C7 C2 C 0 1 N N N -4.174 18.284 -6.194 -3.494 -2.273 -0.288 C7 G54 4 G54 C6 C3 C 0 1 Y N N -1.613 15.712 -5.468 -0.837 0.260 0.002 C6 G54 5 G54 C9 C4 C 0 1 N N S -3.628 16.035 -7.128 -3.440 0.057 0.306 C9 G54 6 G54 C13 C5 C 0 1 Y N N 1.574 13.463 -3.457 4.020 0.416 0.112 C13 G54 7 G54 C8 C6 C 0 1 N N N -4.332 17.404 -7.457 -4.378 -1.009 -0.297 C8 G54 8 G54 N5 N3 N 0 1 N N N -4.012 12.755 -5.918 -2.290 3.325 0.315 N5 G54 9 G54 C16 C7 C 0 1 Y N N -0.507 12.938 -4.259 3.163 -1.671 0.537 C16 G54 10 G54 C1 C8 C 0 1 Y N N -0.823 16.230 -4.439 0.345 -0.400 -0.328 C1 G54 11 G54 C2 C9 C 0 1 Y N N -1.147 17.488 -3.936 0.306 -1.747 -0.686 C2 G54 12 G54 C3 C10 C 0 1 Y N N -2.221 18.200 -4.440 -0.897 -2.420 -0.691 C3 G54 13 G54 C5 C11 C 0 1 Y N N -2.697 16.419 -5.988 -2.038 -0.423 -0.008 C5 G54 14 G54 C10 C12 C 0 1 N N N -2.843 15.518 -8.338 -3.642 0.150 1.819 C10 G54 15 G54 C11 C13 C 0 1 Y N N 0.319 15.445 -3.897 1.636 0.325 -0.299 C11 G54 16 G54 N1 N4 N 0 1 Y N N 1.383 16.145 -3.469 1.707 1.609 -0.647 N1 G54 17 G54 C12 C14 C 0 1 Y N N 2.459 15.469 -3.049 2.855 2.259 -0.620 C12 G54 18 G54 C14 C15 C 0 1 Y N N 0.325 14.047 -3.900 2.818 -0.322 0.096 C14 G54 19 G54 C15 C16 C 0 1 Y N N 0.210 11.804 -4.053 4.485 -1.676 0.778 C15 G54 20 G54 N4 N5 N 0 1 N N N -4.670 15.075 -6.660 -3.683 1.360 -0.319 N4 G54 21 G54 C17 C17 C 0 1 N N N -4.360 13.812 -6.244 -2.925 2.429 0.025 C17 G54 22 G54 H1 H1 H 0 1 N N N 2.166 11.447 -3.347 5.941 -0.191 0.639 H1 G54 23 G54 H2 H2 H 0 1 N N N -3.961 19.328 -6.469 -3.714 -2.895 -1.156 H2 G54 24 G54 H3 H3 H 0 1 N N N -5.082 18.246 -5.575 -3.649 -2.839 0.631 H3 G54 25 G54 H4 H4 H 0 1 N N N -1.378 14.738 -5.872 -0.812 1.303 0.281 H4 G54 26 G54 H5 H5 H 0 1 N N N -3.848 17.884 -8.320 -4.660 -0.745 -1.316 H5 G54 27 G54 H6 H6 H 0 1 N N N -5.397 17.242 -7.678 -5.262 -1.145 0.327 H6 G54 28 G54 H7 H7 H 0 1 N N N -1.521 12.994 -4.627 2.486 -2.506 0.643 H7 G54 29 G54 H8 H8 H 0 1 N N N -0.552 17.913 -3.142 1.218 -2.266 -0.943 H8 G54 30 G54 H9 H9 H 0 1 N N N -2.456 19.173 -4.035 -0.926 -3.467 -0.957 H9 G54 31 G54 H10 H10 H 0 1 N N N -2.362 14.562 -8.082 -4.669 0.449 2.031 H10 G54 32 G54 H11 H11 H 0 1 N N N -3.530 15.368 -9.184 -3.446 -0.822 2.273 H11 G54 33 G54 H12 H12 H 0 1 N N N -2.074 16.253 -8.617 -2.956 0.889 2.234 H12 G54 34 G54 H13 H13 H 0 1 N N N 3.281 16.072 -2.693 2.866 3.299 -0.909 H13 G54 35 G54 H14 H14 H 0 1 N N N -0.150 10.803 -4.240 5.050 -2.530 1.120 H14 G54 36 G54 H15 H15 H 0 1 N N N -5.627 15.366 -6.651 -4.386 1.457 -0.980 H15 G54 37 # 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 G54 C10 C9 SING N N 1 G54 C8 C9 SING N N 2 G54 C8 C7 SING N N 3 G54 C9 N4 SING N N 4 G54 C9 C5 SING N N 5 G54 N4 C17 SING N N 6 G54 C17 N5 TRIP N N 7 G54 C7 C4 SING N N 8 G54 C5 C6 DOUB Y N 9 G54 C5 C4 SING Y N 10 G54 C6 C1 SING Y N 11 G54 C4 C3 DOUB Y N 12 G54 C3 C2 SING Y N 13 G54 C1 C2 DOUB Y N 14 G54 C1 C11 SING N N 15 G54 C16 C15 DOUB Y N 16 G54 C16 C14 SING Y N 17 G54 C15 N3 SING Y N 18 G54 C14 C11 DOUB Y N 19 G54 C14 C13 SING Y N 20 G54 C11 N1 SING Y N 21 G54 N3 C13 SING Y N 22 G54 N1 C12 DOUB Y N 23 G54 C13 N2 DOUB Y N 24 G54 C12 N2 SING Y N 25 G54 N3 H1 SING N N 26 G54 C7 H2 SING N N 27 G54 C7 H3 SING N N 28 G54 C6 H4 SING N N 29 G54 C8 H5 SING N N 30 G54 C8 H6 SING N N 31 G54 C16 H7 SING N N 32 G54 C2 H8 SING N N 33 G54 C3 H9 SING N N 34 G54 C10 H10 SING N N 35 G54 C10 H11 SING N N 36 G54 C10 H12 SING N N 37 G54 C12 H13 SING N N 38 G54 C15 H14 SING N N 39 G54 N4 H15 SING N N 40 # 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 G54 SMILES ACDLabs 12.01 "n4c3ncnc(c1cc2c(cc1)CCC2(NC#N)C)c3cc4" G54 InChI InChI 1.03 "InChI=1S/C17H15N5/c1-17(22-9-18)6-4-11-2-3-12(8-14(11)17)15-13-5-7-19-16(13)21-10-20-15/h2-3,5,7-8,10,22H,4,6H2,1H3,(H,19,20,21)/t17-/m0/s1" G54 InChIKey InChI 1.03 PTCVBQDKOCSZKC-KRWDZBQOSA-N G54 SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N" G54 SMILES CACTVS 3.385 "C[C]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N" G54 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]1(CCc2c1cc(cc2)c3c4cc[nH]c4ncn3)NC#N" G54 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCc2c1cc(cc2)c3c4cc[nH]c4ncn3)NC#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 G54 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide" G54 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{S})-1-methyl-6-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G54 "Create component" 2018-05-04 RCSB G54 "Initial release" 2018-11-28 RCSB #