data_ANC # _chem_comp.id ANC _chem_comp.name ANTHRACEN-1-YLAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AMINOANTHRACENE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-12-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 193.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ANC _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 "1GT1,1HN2" _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 ANC C1 C1 C 0 1 Y N N 0.521 -0.644 5.540 -1.070 -0.000 0.889 C1 ANC 1 ANC C2 C2 C 0 1 Y N N 1.281 -0.249 4.383 -1.890 -0.000 2.037 C2 ANC 2 ANC C3 C3 C 0 1 Y N N -0.864 -0.347 5.625 0.385 0.005 1.062 C3 ANC 3 ANC C4 C4 C 0 1 Y N N 0.622 0.460 3.303 -1.322 -0.000 3.271 C4 ANC 4 ANC C5 C5 C 0 1 Y N N -1.510 0.353 4.563 0.913 -0.000 2.377 C5 ANC 5 ANC C6 C6 C 0 1 Y N N -0.793 0.748 3.421 0.059 0.000 3.443 C6 ANC 6 ANC C7 C7 C 0 1 Y N N -1.138 -2.528 10.037 0.920 -0.000 -3.708 C7 ANC 7 ANC C8 C8 C 0 1 Y N N 0.358 -2.858 9.934 -0.464 -0.000 -3.874 C8 ANC 8 ANC C9 C9 C 0 1 Y N N -1.765 -1.828 8.986 1.491 -0.000 -2.476 C9 ANC 9 ANC C10 C10 C 0 1 Y N N 1.044 -2.438 8.780 -1.311 -0.000 -2.812 C10 ANC 10 ANC C11 C11 C 0 1 Y N N -1.019 -1.431 7.838 0.671 0.000 -1.328 C11 ANC 11 ANC C12 C12 C 0 1 Y N N 0.378 -1.737 7.745 -0.785 0.000 -1.502 C12 ANC 12 ANC C13 C13 C 0 1 Y N N 1.211 -1.336 6.553 -1.624 -0.000 -0.390 C13 ANC 13 ANC C14 C14 C 0 1 Y N N -1.723 -0.678 6.709 1.223 -0.000 -0.048 C14 ANC 14 ANC N1 N1 N 0 1 N N N -2.984 0.690 4.612 2.291 -0.000 2.581 N1 ANC 15 ANC HC2 HC2 H 0 1 N N N 2.356 -0.487 4.324 -2.966 -0.001 1.935 HC2 ANC 16 ANC HC4 HC4 H 0 1 N N N 1.186 0.774 2.408 -1.959 -0.000 4.143 HC4 ANC 17 ANC HC6 HC6 H 0 1 N N N -1.337 1.280 2.622 0.466 0.000 4.443 HC6 ANC 18 ANC HC7 HC7 H 0 1 N N N -1.780 -2.801 10.890 1.555 -0.000 -4.582 HC7 ANC 19 ANC HC8 HC8 H 0 1 N N N 0.944 -3.400 10.694 -0.874 -0.000 -4.873 HC8 ANC 20 ANC HC9 HC9 H 0 1 N N N -2.839 -1.590 9.061 2.567 -0.000 -2.376 HC9 ANC 21 ANC H10C CH10 H 0 0 N N N 2.119 -2.661 8.685 -2.379 -0.000 -2.969 H10C ANC 22 ANC H13C CH13 H 0 0 N N N 2.287 -1.541 6.426 -2.696 -0.000 -0.518 H13C ANC 23 ANC H14C CH14 H 0 0 N N N -2.787 -0.390 6.678 2.296 -0.001 0.080 H14C ANC 24 ANC H1N H1N H 0 1 N N N -3.445 1.190 3.852 2.647 -0.000 3.483 H1N ANC 25 ANC H2N H2N H 0 1 N N N -3.158 1.203 5.476 2.893 -0.005 1.821 H2N ANC 26 # # 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 ANC C1 C2 DOUB Y N 1 ANC C1 C3 SING Y N 2 ANC C1 C13 SING Y N 3 ANC C2 C4 SING Y N 4 ANC C2 HC2 SING N N 5 ANC C3 C5 DOUB Y N 6 ANC C3 C14 SING Y N 7 ANC C4 C6 DOUB Y N 8 ANC C4 HC4 SING N N 9 ANC C5 C6 SING Y N 10 ANC C5 N1 SING N N 11 ANC C6 HC6 SING N N 12 ANC C7 C8 SING Y N 13 ANC C7 C9 DOUB Y N 14 ANC C7 HC7 SING N N 15 ANC C8 C10 DOUB Y N 16 ANC C8 HC8 SING N N 17 ANC C9 C11 SING Y N 18 ANC C9 HC9 SING N N 19 ANC C10 C12 SING Y N 20 ANC C10 H10C SING N N 21 ANC C11 C12 SING Y N 22 ANC C11 C14 DOUB Y N 23 ANC C12 C13 DOUB Y N 24 ANC C13 H13C SING N N 25 ANC C14 H14C SING N N 26 ANC N1 H1N SING N N 27 ANC N1 H2N SING N N 28 # # 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 ANC SMILES ACDLabs 10.04 "c3cc2cc1cccc(N)c1cc2cc3" ANC SMILES_CANONICAL CACTVS 3.341 Nc1cccc2cc3ccccc3cc12 ANC SMILES CACTVS 3.341 Nc1cccc2cc3ccccc3cc12 ANC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc3c(cccc3N)cc2c1" ANC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2cc3c(cccc3N)cc2c1" ANC InChI InChI 1.03 "InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2" ANC InChIKey InChI 1.03 YUENFNPLGJCNRB-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 ANC "SYSTEMATIC NAME" ACDLabs 10.04 anthracen-1-amine ANC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 anthracen-1-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 ANC "Create component" 2000-12-08 EBI ANC "Modify descriptor" 2011-06-04 RCSB ANC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ANC _pdbx_chem_comp_synonyms.name AMINOANTHRACENE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##