data_YLG # _chem_comp.id YLG _chem_comp.name "(1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-22 _chem_comp.pdbx_modified_date 2016-05-27 _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 147.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YLG _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 5A9T _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 YLG C4 C4 C 0 1 N N N 0.915 11.634 34.664 0.673 -1.943 0.192 C4 YLG 1 YLG C14 C14 C 0 1 Y N N 2.096 11.447 33.949 -0.405 -0.897 0.072 C14 YLG 2 YLG C5 C5 C 0 1 Y N N 3.409 11.685 34.451 -0.103 0.429 -0.159 C5 YLG 3 YLG C6 C6 C 0 1 Y N N 4.572 11.530 33.745 -1.127 1.360 -0.257 C6 YLG 4 YLG C11 C11 C 0 1 Y N N 4.365 11.086 32.464 -2.444 0.966 -0.128 C11 YLG 5 YLG C8 C8 C 0 1 N N N 4.186 13.634 35.827 1.495 2.222 0.443 C8 YLG 6 YLG C10 C10 C 0 1 N N R 3.639 12.175 35.816 1.317 0.905 -0.315 C10 YLG 7 YLG C12 C12 C 0 1 Y N N 3.078 10.839 31.922 -2.745 -0.363 0.100 C12 YLG 8 YLG C13 C13 C 0 1 Y N N 1.903 10.983 32.647 -1.727 -1.291 0.199 C13 YLG 9 YLG N2 N2 N 0 1 N N N 2.392 12.067 36.580 2.253 -0.090 0.215 N2 YLG 10 YLG C3 C3 C 0 1 N N N 1.113 12.426 36.018 1.986 -1.409 -0.381 C3 YLG 11 YLG H41C H41C H 0 0 N N N 0.211 12.196 34.032 0.814 -2.199 1.242 H41C YLG 12 YLG H42C H42C H 0 0 N N N 0.490 10.647 34.898 0.374 -2.835 -0.359 H42C YLG 13 YLG H31C H31C H 0 0 N N N 1.085 13.508 35.822 2.798 -2.093 -0.135 H31C YLG 14 YLG H32C H32C H 0 0 N N N 0.311 12.161 36.723 1.901 -1.311 -1.463 H32C YLG 15 YLG H13 H13 H 0 1 N N N 0.928 10.757 32.241 -1.963 -2.330 0.378 H13 YLG 16 YLG H6 H6 H 0 1 N N N 5.550 11.736 34.154 -0.892 2.399 -0.434 H6 YLG 17 YLG H10 H10 H 0 1 N N N 4.397 11.536 36.293 1.528 1.067 -1.372 H10 YLG 18 YLG H11 H11 H 0 1 N N N 5.227 10.916 31.836 -3.236 1.695 -0.204 H11 YLG 19 YLG H12 H12 H 0 1 N N N 3.008 10.522 30.892 -3.774 -0.676 0.200 H12 YLG 20 YLG H81C H81C H 0 0 N N N 4.343 13.959 36.866 1.277 2.065 1.500 H81C YLG 21 YLG H82C H82C H 0 0 N N N 5.141 13.671 35.283 2.522 2.569 0.332 H82C YLG 22 YLG H83C H83C H 0 0 N N N 3.460 14.301 35.340 0.813 2.970 0.039 H83C YLG 23 YLG H2 H2 H 0 1 N N N 2.316 11.109 36.857 3.209 0.191 0.056 H2 YLG 24 # 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 YLG C4 C14 SING N N 1 YLG C4 C3 SING N N 2 YLG C14 C5 SING Y N 3 YLG C14 C13 DOUB Y N 4 YLG C5 C6 DOUB Y N 5 YLG C5 C10 SING N N 6 YLG C6 C11 SING Y N 7 YLG C11 C12 DOUB Y N 8 YLG C8 C10 SING N N 9 YLG C10 N2 SING N N 10 YLG C12 C13 SING Y N 11 YLG N2 C3 SING N N 12 YLG C4 H41C SING N N 13 YLG C4 H42C SING N N 14 YLG C3 H31C SING N N 15 YLG C3 H32C SING N N 16 YLG C13 H13 SING N N 17 YLG C6 H6 SING N N 18 YLG C10 H10 SING N N 19 YLG C11 H11 SING N N 20 YLG C12 H12 SING N N 21 YLG C8 H81C SING N N 22 YLG C8 H82C SING N N 23 YLG C8 H83C SING N N 24 YLG N2 H2 SING N N 25 # 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 YLG InChI InChI 1.03 "InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m1/s1" YLG InChIKey InChI 1.03 QPILYVQSKNWRDD-MRVPVSSYSA-N YLG SMILES_CANONICAL CACTVS 3.385 "C[C@H]1NCCc2ccccc12" YLG SMILES CACTVS 3.385 "C[CH]1NCCc2ccccc12" YLG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1c2ccccc2CCN1" YLG SMILES "OpenEye OEToolkits" 1.7.6 CC1c2ccccc2CCN1 # 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 YLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YLG "Create component" 2015-07-22 EBI YLG "Initial release" 2016-06-01 RCSB #