data_SNB # _chem_comp.id SNB _chem_comp.name "1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Br Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-08 _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 350.638 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNB _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 2WAJ _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 SNB CL CL CL 0 0 N N N 18.603 6.601 33.111 1.809 -2.822 -1.140 CL SNB 1 SNB C16 C16 C 0 1 Y N N 19.919 7.681 32.578 2.102 -1.231 -0.510 C16 SNB 2 SNB C2 C2 C 0 1 Y N N 21.081 7.145 32.054 3.336 -0.924 0.054 C2 SNB 3 SNB O O O 0 1 N N N 21.192 5.784 31.940 4.308 -1.870 0.110 O SNB 4 SNB C1 C1 C 0 1 N N N 22.210 5.240 31.089 5.551 -1.489 0.702 C1 SNB 5 SNB C15 C15 C 0 1 Y N N 19.761 9.062 32.693 1.112 -0.271 -0.575 C15 SNB 6 SNB C14 C14 C 0 1 Y N N 20.788 9.901 32.271 1.354 1.003 -0.068 C14 SNB 7 SNB C4 C4 C 0 1 Y N N 21.965 9.371 31.745 2.593 1.306 0.503 C4 SNB 8 SNB C3 C3 C 0 1 Y N N 22.116 7.990 31.628 3.578 0.348 0.560 C3 SNB 9 SNB C7 C7 C 0 1 N N N 20.671 11.381 32.381 0.319 2.059 -0.117 C7 SNB 10 SNB N N N 0 1 N N N 21.498 12.069 31.714 0.667 3.306 0.018 N SNB 11 SNB C6 C6 C 0 1 N N N 22.498 11.603 30.751 2.059 3.706 0.190 C6 SNB 12 SNB C5 C5 C 0 1 N N N 23.072 10.295 31.286 2.823 2.694 1.042 C5 SNB 13 SNB C8 C8 C 0 1 Y N N 19.641 12.027 33.279 -1.104 1.699 -0.318 C8 SNB 14 SNB C13 C13 C 0 1 Y N N 19.425 11.526 34.553 -1.596 0.489 0.170 C13 SNB 15 SNB C12 C12 C 0 1 Y N N 18.491 12.123 35.387 -2.923 0.160 -0.021 C12 SNB 16 SNB BR BR BR 0 0 N N N 18.252 11.429 37.128 -3.593 -1.480 0.641 BR SNB 17 SNB C11 C11 C 0 1 Y N N 17.741 13.213 34.945 -3.764 1.029 -0.695 C11 SNB 18 SNB C10 C10 C 0 1 Y N N 17.931 13.716 33.670 -3.281 2.230 -1.181 C10 SNB 19 SNB C9 C9 C 0 1 Y N N 18.899 13.121 32.856 -1.958 2.572 -0.992 C9 SNB 20 SNB H15 H15 H 0 1 N N N 18.852 9.475 33.105 0.155 -0.507 -1.018 H15 SNB 21 SNB H3 H3 H 0 1 N N N 23.022 7.574 31.213 4.537 0.583 0.998 H3 SNB 22 SNB H11C H11C H 0 0 N N N 21.806 5.101 30.076 5.982 -0.660 0.140 H11C SNB 23 SNB H12C H12C H 0 0 N N N 23.064 5.932 31.051 5.383 -1.181 1.734 H12C SNB 24 SNB H13C H13C H 0 0 N N N 22.541 4.270 31.488 6.237 -2.336 0.683 H13C SNB 25 SNB H51C H51C H 0 0 N N N 23.732 10.515 32.138 2.471 2.747 2.072 H51C SNB 26 SNB H52C H52C H 0 0 N N N 23.634 9.800 30.481 3.888 2.924 1.011 H52C SNB 27 SNB H61C H61C H 0 0 N N N 22.031 11.438 29.769 2.534 3.780 -0.788 H61C SNB 28 SNB H62C H62C H 0 0 N N N 23.293 12.352 30.625 2.093 4.681 0.678 H62C SNB 29 SNB H13 H13 H 0 1 N N N 19.985 10.669 34.897 -0.941 -0.189 0.696 H13 SNB 30 SNB H9 H9 H 0 1 N N N 19.075 13.524 31.870 -1.583 3.513 -1.368 H9 SNB 31 SNB H11 H11 H 0 1 N N N 17.010 13.665 35.599 -4.802 0.767 -0.842 H11 SNB 32 SNB H10 H10 H 0 1 N N N 17.345 14.549 33.312 -3.942 2.904 -1.706 H10 SNB 33 # 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 SNB CL C16 SING N N 1 SNB C16 C2 SING Y N 2 SNB C16 C15 DOUB Y N 3 SNB C2 O SING N N 4 SNB C2 C3 DOUB Y N 5 SNB O C1 SING N N 6 SNB C15 C14 SING Y N 7 SNB C14 C4 DOUB Y N 8 SNB C14 C7 SING N N 9 SNB C4 C3 SING Y N 10 SNB C4 C5 SING N N 11 SNB C7 N DOUB N N 12 SNB C7 C8 SING N N 13 SNB N C6 SING N N 14 SNB C6 C5 SING N N 15 SNB C8 C13 SING Y N 16 SNB C8 C9 DOUB Y N 17 SNB C13 C12 DOUB Y N 18 SNB C12 BR SING N N 19 SNB C12 C11 SING Y N 20 SNB C11 C10 DOUB Y N 21 SNB C10 C9 SING Y N 22 SNB C15 H15 SING N N 23 SNB C3 H3 SING N N 24 SNB C1 H11C SING N N 25 SNB C1 H12C SING N N 26 SNB C1 H13C SING N N 27 SNB C5 H51C SING N N 28 SNB C5 H52C SING N N 29 SNB C6 H61C SING N N 30 SNB C6 H62C SING N N 31 SNB C13 H13 SING N N 32 SNB C9 H9 SING N N 33 SNB C11 H11 SING N N 34 SNB C10 H10 SING N N 35 # 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 SNB SMILES ACDLabs 10.04 "Brc3cccc(C1=NCCc2cc(OC)c(Cl)cc12)c3" SNB SMILES_CANONICAL CACTVS 3.352 "COc1cc2CCN=C(c3cccc(Br)c3)c2cc1Cl" SNB SMILES CACTVS 3.352 "COc1cc2CCN=C(c3cccc(Br)c3)c2cc1Cl" SNB SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1cc2c(cc1Cl)C(=NCC2)c3cccc(c3)Br" SNB SMILES "OpenEye OEToolkits" 1.6.1 "COc1cc2c(cc1Cl)C(=NCC2)c3cccc(c3)Br" SNB InChI InChI 1.03 "InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3" SNB InChIKey InChI 1.03 IKGXHBGCVQTQBH-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 SNB "SYSTEMATIC NAME" ACDLabs 10.04 "1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline" SNB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNB "Create component" 2009-02-08 EBI SNB "Modify aromatic_flag" 2011-06-04 RCSB SNB "Modify descriptor" 2011-06-04 RCSB #