data_D3G # _chem_comp.id D3G _chem_comp.name "(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 174.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D3G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FDW _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 D3G C_1 C_1 C 0 1 Y N N 64.272 76.335 100.149 1.716 -1.233 -0.281 C_1 D3G 1 D3G C_2 C_2 C 0 1 Y N N 63.245 77.023 99.457 3.078 -1.476 -0.246 C_2 D3G 2 D3G C_3 C_3 C 0 1 Y N N 63.510 78.343 99.007 3.944 -0.436 0.040 C_3 D3G 3 D3G N_1 N_1 N 0 1 Y N N 64.709 78.976 99.209 3.494 0.780 0.280 N_1 D3G 4 D3G C_4 C_4 C 0 1 Y N N 65.699 78.310 99.873 2.207 1.063 0.253 C_4 D3G 5 D3G C_5 C_5 C 0 1 Y N N 65.538 76.971 100.373 1.268 0.068 -0.022 C_5 D3G 6 D3G C_6 C_6 C 0 1 Y N N 66.603 76.288 101.071 -0.176 0.384 -0.045 C_6 D3G 7 D3G C_7 C_7 C 0 1 Y N N 66.712 75.036 101.649 -0.738 1.511 -0.558 C_7 D3G 8 D3G C_8 C_8 C 0 1 Y N N 68.041 74.932 102.187 -2.130 1.390 -0.373 C_8 D3G 9 D3G C_9 C_9 C 0 1 Y N N 68.678 76.125 101.906 -2.345 0.213 0.244 C_9 D3G 10 D3G O_1 O_1 O 0 1 Y N N 67.821 76.980 101.225 -1.163 -0.394 0.438 O_1 D3G 11 D3G C10 C10 C 0 1 N N N 70.040 76.655 102.166 -3.691 -0.336 0.645 C10 D3G 12 D3G N_2 N_2 N 0 1 N N N 70.152 77.893 102.881 -4.243 -1.133 -0.458 N_2 D3G 13 D3G H_1 H_1 H 0 1 N N N 64.102 75.331 100.508 1.017 -2.026 -0.501 H_1 D3G 14 D3G H_2 H_2 H 0 1 N N N 62.288 76.557 99.277 3.460 -2.467 -0.441 H_2 D3G 15 D3G H_3 H_3 H 0 1 N N N 62.730 78.874 98.481 5.008 -0.624 0.067 H_3 D3G 16 D3G H_4 H_4 H 0 1 N N N 66.643 78.810 100.029 1.877 2.071 0.455 H_4 D3G 17 D3G H_7 H_7 H 0 1 N N N 65.943 74.279 101.689 -0.218 2.336 -1.022 H_7 D3G 18 D3G H_8 H_8 H 0 1 N N N 68.460 74.085 102.710 -2.881 2.109 -0.666 H_8 D3G 19 D3G H101 1H10 H 0 0 N N N 70.454 76.867 101.169 -4.367 0.489 0.871 H101 D3G 20 D3G H102 2H10 H 0 0 N N N 70.568 75.896 102.762 -3.578 -0.965 1.528 H102 D3G 21 D3G H_21 1H_2 H 0 0 N N N 70.992 78.361 102.607 -3.643 -1.938 -0.562 H_21 D3G 22 D3G H_22 2H_2 H 0 0 N N N 70.178 77.710 103.864 -5.138 -1.478 -0.146 H_22 D3G 23 # 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 D3G C_1 C_2 SING Y N 1 D3G C_1 C_5 DOUB Y N 2 D3G C_1 H_1 SING N N 3 D3G C_2 C_3 DOUB Y N 4 D3G C_2 H_2 SING N N 5 D3G C_3 N_1 SING Y N 6 D3G C_3 H_3 SING N N 7 D3G N_1 C_4 DOUB Y N 8 D3G C_4 C_5 SING Y N 9 D3G C_4 H_4 SING N N 10 D3G C_5 C_6 SING Y N 11 D3G C_6 C_7 DOUB Y N 12 D3G C_6 O_1 SING Y N 13 D3G C_7 C_8 SING Y N 14 D3G C_7 H_7 SING N N 15 D3G C_8 C_9 DOUB Y N 16 D3G C_8 H_8 SING N N 17 D3G C_9 O_1 SING Y N 18 D3G C_9 C10 SING N N 19 D3G C10 N_2 SING N N 20 D3G C10 H101 SING N N 21 D3G C10 H102 SING N N 22 D3G N_2 H_21 SING N N 23 D3G N_2 H_22 SING N N 24 # 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 D3G SMILES ACDLabs 10.04 "n2cc(c1oc(cc1)CN)ccc2" D3G SMILES_CANONICAL CACTVS 3.341 "NCc1oc(cc1)c2cccnc2" D3G SMILES CACTVS 3.341 "NCc1oc(cc1)c2cccnc2" D3G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)c2ccc(o2)CN" D3G SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)c2ccc(o2)CN" D3G InChI InChI 1.03 "InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2" D3G InChIKey InChI 1.03 LENAVORGWBTPJR-UHFFFAOYSA-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 D3G "SYSTEMATIC NAME" ACDLabs 10.04 "1-(5-pyridin-3-ylfuran-2-yl)methanamine" D3G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5-pyridin-3-ylfuran-2-yl)methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D3G "Create component" 2005-12-15 RCSB D3G "Modify aromatic_flag" 2011-06-04 RCSB D3G "Modify descriptor" 2011-06-04 RCSB #