data_CTL # _chem_comp.id CTL _chem_comp.name "CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE; CIS-(1R,2S)-2-AMINO-1-TETRALOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-12 _chem_comp.pdbx_modified_date 2020-05-27 _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 163.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CTL _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 2AN3 _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 CTL C1 C1 C 0 1 N N R 28.880 43.843 19.583 0.969 -0.946 0.240 C1 CTL 1 CTL C2 C2 C 0 1 N N S 29.095 45.308 19.978 1.912 0.216 0.548 C2 CTL 2 CTL C3 C3 C 0 1 N N N 30.020 45.995 18.972 1.625 1.348 -0.446 C3 CTL 3 CTL C4 C4 C 0 1 N N N 29.335 46.072 17.606 0.260 1.946 -0.114 C4 CTL 4 CTL C5 C5 C 0 1 Y N N 28.702 44.739 17.191 -0.782 0.863 -0.010 C5 CTL 5 CTL C10 C10 C 0 1 Y N N 28.322 44.572 15.862 -2.117 1.239 -0.089 C10 CTL 6 CTL C6 C6 C 0 1 Y N N 28.459 43.724 18.115 -0.456 -0.464 0.160 C6 CTL 7 CTL C7 C7 C 0 1 Y N N 27.835 42.549 17.700 -1.466 -1.413 0.257 C7 CTL 8 CTL C8 C8 C 0 1 Y N N 27.454 42.384 16.372 -2.791 -1.037 0.180 C8 CTL 9 CTL C9 C9 C 0 1 Y N N 27.699 43.398 15.451 -3.118 0.295 0.005 C9 CTL 10 CTL O11 O11 O 0 1 N N N 30.101 43.121 19.767 1.338 -1.533 -1.009 O11 CTL 11 CTL N12 N12 N 0 1 N N N 29.690 45.363 21.321 3.305 -0.227 0.405 N12 CTL 12 CTL H1 H1 H 0 1 N N N 28.082 43.429 20.217 1.051 -1.695 1.028 H1 CTL 13 CTL H2 H2 H 0 1 N N N 28.127 45.831 19.980 1.741 0.568 1.565 H2 CTL 14 CTL H31 1H3 H 0 1 N N N 30.950 45.416 18.880 2.394 2.116 -0.358 H31 CTL 15 CTL H32 2H3 H 0 1 N N N 30.249 47.012 19.323 1.616 0.952 -1.461 H32 CTL 16 CTL H41 1H4 H 0 1 N N N 30.102 46.327 16.860 0.321 2.478 0.835 H41 CTL 17 CTL H42 2H4 H 0 1 N N N 28.543 46.833 17.656 -0.027 2.645 -0.900 H42 CTL 18 CTL H10 H10 H 0 1 N N N 28.512 45.358 15.146 -2.373 2.279 -0.225 H10 CTL 19 CTL H7 H7 H 0 1 N N N 27.646 41.761 18.414 -1.212 -2.454 0.395 H7 CTL 20 CTL H8 H8 H 0 1 N N N 26.970 41.472 16.057 -3.571 -1.781 0.256 H8 CTL 21 CTL H9 H9 H 0 1 N N N 27.406 43.274 14.419 -4.153 0.595 -0.058 H9 CTL 22 CTL H11 H11 H 0 1 N N N 30.505 42.961 18.922 0.733 -2.271 -1.161 H11 CTL 23 CTL H121 1H12 H 0 0 N N N 29.381 46.191 21.788 3.886 0.573 0.609 H121 CTL 24 CTL H122 2H12 H 0 0 N N N 30.687 45.375 21.244 3.472 -0.900 1.138 H122 CTL 25 # 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 CTL C1 C2 SING N N 1 CTL C1 C6 SING N N 2 CTL C1 O11 SING N N 3 CTL C1 H1 SING N N 4 CTL C2 C3 SING N N 5 CTL C2 N12 SING N N 6 CTL C2 H2 SING N N 7 CTL C3 C4 SING N N 8 CTL C3 H31 SING N N 9 CTL C3 H32 SING N N 10 CTL C4 C5 SING N N 11 CTL C4 H41 SING N N 12 CTL C4 H42 SING N N 13 CTL C5 C10 DOUB Y N 14 CTL C5 C6 SING Y N 15 CTL C10 C9 SING Y N 16 CTL C10 H10 SING N N 17 CTL C6 C7 DOUB Y N 18 CTL C7 C8 SING Y N 19 CTL C7 H7 SING N N 20 CTL C8 C9 DOUB Y N 21 CTL C8 H8 SING N N 22 CTL C9 H9 SING N N 23 CTL O11 H11 SING N N 24 CTL N12 H121 SING N N 25 CTL N12 H122 SING N N 26 # 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 CTL SMILES ACDLabs 10.04 OC2c1ccccc1CCC2N CTL SMILES_CANONICAL CACTVS 3.341 "N[C@H]1CCc2ccccc2[C@H]1O" CTL SMILES CACTVS 3.341 "N[CH]1CCc2ccccc2[CH]1O" CTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC[C@@H]([C@@H]2O)N" CTL SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CCC(C2O)N" CTL InChI InChI 1.03 "InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1" CTL InChIKey InChI 1.03 IIMSEFZOOYSTDO-VHSXEESVSA-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 CTL "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol" CTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CTL "Create component" 2005-08-12 RCSB CTL "Modify descriptor" 2011-06-04 RCSB CTL "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 CTL "CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE" ? ? 2 CTL "CIS-(1R,2S)-2-AMINO-1-TETRALOL" ? ? #