data_Y8A # _chem_comp.id Y8A _chem_comp.name "9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-29 _chem_comp.pdbx_modified_date 2020-02-21 _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 338.831 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y8A _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 6V3R _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 Y8A C01 C1 C 0 1 Y N N -47.839 -25.880 31.455 3.446 0.378 0.683 C01 Y8A 1 Y8A C02 C2 C 0 1 Y N N -48.658 -26.417 30.463 3.648 1.683 0.291 C02 Y8A 2 Y8A C03 C3 C 0 1 Y N N -48.328 -27.638 29.868 2.759 2.302 -0.586 C03 Y8A 3 Y8A C04 C4 C 0 1 Y N N -47.179 -28.316 30.264 1.668 1.618 -1.072 C04 Y8A 4 Y8A C05 C5 C 0 1 Y N N -46.341 -27.765 31.274 1.443 0.300 -0.691 C05 Y8A 5 Y8A C06 C6 C 0 1 Y N N -46.671 -26.573 31.856 2.340 -0.334 0.196 C06 Y8A 6 Y8A C08 C7 C 0 1 Y N N -44.743 -27.349 32.773 0.716 -1.784 -0.355 C08 Y8A 7 Y8A C09 C8 C 0 1 Y N N -45.633 -26.301 32.828 1.862 -1.640 0.387 C09 Y8A 8 Y8A C10 C9 C 0 1 N N N -43.532 -27.317 33.712 -0.007 -3.065 -0.350 C10 Y8A 9 Y8A C12 C10 C 0 1 N N N -44.650 -25.529 35.089 1.216 -3.639 1.672 C12 Y8A 10 Y8A C13 C11 C 0 1 N N N -45.417 -25.119 33.807 2.395 -2.774 1.222 C13 Y8A 11 Y8A C14 C12 C 0 1 N N N -42.440 -28.390 33.722 -1.031 -3.389 -1.408 C14 Y8A 12 Y8A C15 C13 C 0 1 N N N -44.596 -29.493 31.408 -0.679 -0.368 -1.903 C15 Y8A 13 Y8A C16 C14 C 0 1 Y N N -43.437 -29.356 30.419 -1.835 0.181 -1.108 C16 Y8A 14 Y8A C17 C15 C 0 1 Y N N -43.160 -30.414 29.571 -2.043 1.546 -1.044 C17 Y8A 15 Y8A C18 C16 C 0 1 Y N N -42.116 -30.331 28.669 -3.103 2.050 -0.315 C18 Y8A 16 Y8A C19 C17 C 0 1 Y N N -41.346 -29.187 28.614 -3.956 1.189 0.352 C19 Y8A 17 Y8A C20 C18 C 0 1 Y N N -41.612 -28.127 29.460 -3.747 -0.177 0.288 C20 Y8A 18 Y8A C21 C19 C 0 1 Y N N -42.660 -28.212 30.360 -2.690 -0.681 -0.446 C21 Y8A 19 Y8A C24 C20 C 0 1 N N N -50.899 -25.924 30.934 4.872 3.722 0.319 C24 Y8A 20 Y8A N07 N1 N 0 1 Y N N -45.189 -28.226 31.818 0.456 -0.614 -1.010 N07 Y8A 21 Y8A N11 N2 N 0 1 N N N -43.495 -26.372 34.796 0.269 -3.907 0.600 N11 Y8A 22 Y8A O23 O1 O 0 1 N N N -49.812 -25.728 30.072 4.721 2.373 0.764 O23 Y8A 23 Y8A CL22 CL1 CL 0 0 N N N -40.003 -29.084 27.449 -5.287 1.822 1.269 CL22 Y8A 24 Y8A H1 H1 H 0 1 N N N -48.095 -24.938 31.917 4.141 -0.098 1.359 H1 Y8A 25 Y8A H2 H2 H 0 1 N N N -48.964 -28.055 29.101 2.927 3.326 -0.886 H2 Y8A 26 Y8A H3 H3 H 0 1 N N N -46.923 -29.260 29.805 0.985 2.106 -1.752 H3 Y8A 27 Y8A H4 H4 H 0 1 N N N -44.303 -24.619 35.600 1.599 -4.588 2.047 H4 Y8A 28 Y8A H5 H5 H 0 1 N N N -45.334 -26.083 35.749 0.693 -3.127 2.480 H5 Y8A 29 Y8A H6 H6 H 0 1 N N N -44.843 -24.336 33.290 3.085 -3.374 0.628 H6 Y8A 30 Y8A H7 H7 H 0 1 N N N -46.400 -24.721 34.099 2.912 -2.376 2.095 H7 Y8A 31 Y8A H8 H8 H 0 1 N N N -41.789 -28.243 34.596 -0.529 -3.792 -2.288 H8 Y8A 32 Y8A H9 H9 H 0 1 N N N -42.905 -29.386 33.774 -1.733 -4.127 -1.020 H9 Y8A 33 Y8A H10 H10 H 0 1 N N N -41.842 -28.312 32.802 -1.571 -2.482 -1.681 H10 Y8A 34 Y8A H11 H11 H 0 1 N N N -45.380 -30.104 30.937 -0.976 -1.304 -2.378 H11 Y8A 35 Y8A H12 H12 H 0 1 N N N -44.223 -30.005 32.307 -0.390 0.352 -2.669 H12 Y8A 36 Y8A H13 H13 H 0 1 N N N -43.763 -31.309 29.614 -1.378 2.219 -1.565 H13 Y8A 37 Y8A H14 H14 H 0 1 N N N -41.903 -31.159 28.009 -3.266 3.117 -0.265 H14 Y8A 38 Y8A H15 H15 H 0 1 N N N -41.004 -27.235 29.419 -4.412 -0.850 0.809 H15 Y8A 39 Y8A H16 H16 H 0 1 N N N -42.872 -27.383 31.019 -2.527 -1.747 -0.496 H16 Y8A 40 Y8A H17 H17 H 0 1 N N N -51.766 -25.356 30.567 4.969 3.738 -0.767 H17 Y8A 41 Y8A H18 H18 H 0 1 N N N -51.150 -26.994 30.969 3.998 4.302 0.614 H18 Y8A 42 Y8A H19 H19 H 0 1 N N N -50.634 -25.576 31.943 5.765 4.155 0.770 H19 Y8A 43 # # 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 Y8A CL22 C19 SING N N 1 Y8A C19 C18 DOUB Y N 2 Y8A C19 C20 SING Y N 3 Y8A C18 C17 SING Y N 4 Y8A C20 C21 DOUB Y N 5 Y8A C17 C16 DOUB Y N 6 Y8A C03 C04 DOUB Y N 7 Y8A C03 C02 SING Y N 8 Y8A O23 C02 SING N N 9 Y8A O23 C24 SING N N 10 Y8A C04 C05 SING Y N 11 Y8A C21 C16 SING Y N 12 Y8A C16 C15 SING N N 13 Y8A C02 C01 DOUB Y N 14 Y8A C05 N07 SING Y N 15 Y8A C05 C06 DOUB Y N 16 Y8A C15 N07 SING N N 17 Y8A C01 C06 SING Y N 18 Y8A N07 C08 SING Y N 19 Y8A C06 C09 SING Y N 20 Y8A C08 C09 DOUB Y N 21 Y8A C08 C10 SING N N 22 Y8A C09 C13 SING N N 23 Y8A C10 C14 SING N N 24 Y8A C10 N11 DOUB N N 25 Y8A C13 C12 SING N N 26 Y8A N11 C12 SING N N 27 Y8A C01 H1 SING N N 28 Y8A C03 H2 SING N N 29 Y8A C04 H3 SING N N 30 Y8A C12 H4 SING N N 31 Y8A C12 H5 SING N N 32 Y8A C13 H6 SING N N 33 Y8A C13 H7 SING N N 34 Y8A C14 H8 SING N N 35 Y8A C14 H9 SING N N 36 Y8A C14 H10 SING N N 37 Y8A C15 H11 SING N N 38 Y8A C15 H12 SING N N 39 Y8A C17 H13 SING N N 40 Y8A C18 H14 SING N N 41 Y8A C20 H15 SING N N 42 Y8A C21 H16 SING N N 43 Y8A C24 H17 SING N N 44 Y8A C24 H18 SING N N 45 Y8A C24 H19 SING N N 46 # # 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 Y8A SMILES ACDLabs 12.01 "c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)Cl" Y8A InChI InChI 1.03 "InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3" Y8A InChIKey InChI 1.03 SRMUEFRMPPZYOH-UHFFFAOYSA-N Y8A SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C" Y8A SMILES CACTVS 3.385 "COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C" Y8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc4)Cl" Y8A SMILES "OpenEye OEToolkits" 2.0.7 "CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc4)Cl" # # 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 Y8A "SYSTEMATIC NAME" ACDLabs 12.01 "9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline" Y8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Y8A "Create component" 2019-11-29 RCSB Y8A "Initial release" 2020-02-26 RCSB ##