data_MZA # _chem_comp.id MZA _chem_comp.name "6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 Cl F N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-02 _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 473.948 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZA _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 2Y7X _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 MZA F1 F1 F 0 1 N N N 7.649 4.920 19.005 2.267 -0.489 -1.704 F1 MZA 1 MZA C7 C7 C 0 1 Y N N 7.505 3.647 19.411 2.959 -0.268 -0.564 C7 MZA 2 MZA C6 C6 C 0 1 Y N N 8.161 2.614 18.718 3.890 0.758 -0.509 C6 MZA 3 MZA C5 C5 C 0 1 N N N 9.039 2.924 17.513 4.104 1.601 -1.740 C5 MZA 4 MZA C1 C1 C 0 1 N N N 9.836 1.721 17.050 4.828 2.895 -1.368 C1 MZA 5 MZA N1 N1 N 0 1 N N N 9.022 0.487 17.069 6.014 2.553 -0.568 N1 MZA 6 MZA C3 C3 C 0 1 N N N 8.677 0.132 18.465 5.612 2.091 0.764 C3 MZA 7 MZA C11 C11 C 0 1 Y N N 7.991 1.285 19.172 4.595 0.984 0.654 C11 MZA 8 MZA C10 C10 C 0 1 Y N N 7.188 0.992 20.280 4.372 0.182 1.764 C10 MZA 9 MZA C9 C9 C 0 1 Y N N 6.544 2.035 20.948 3.448 -0.841 1.715 C9 MZA 10 MZA C8 C8 C 0 1 Y N N 6.691 3.375 20.520 2.730 -1.067 0.549 C8 MZA 11 MZA N2 N2 N 0 1 N N N 6.012 4.382 21.249 1.784 -2.098 0.493 N2 MZA 12 MZA C25 C25 C 0 1 N N N 6.593 5.533 21.694 0.485 -1.953 0.805 C25 MZA 13 MZA O3 O3 O 0 1 N N N 7.721 5.948 21.446 -0.032 -0.916 1.165 O3 MZA 14 MZA C12 C12 C 0 1 N N N 4.607 4.247 21.630 2.083 -3.474 0.080 C12 MZA 15 MZA C13 C13 C 0 1 N N N 4.226 5.631 22.177 0.893 -4.322 0.582 C13 MZA 16 MZA C14 C14 C 0 1 N N S 5.578 6.242 22.577 -0.240 -3.270 0.642 C14 MZA 17 MZA N3 N3 N 0 1 N N N 5.641 7.678 22.347 -1.010 -3.281 -0.604 N3 MZA 18 MZA S1 S1 S 0 1 N N N 6.025 8.730 23.516 -2.622 -2.903 -0.585 S1 MZA 19 MZA O1 O1 O 0 1 N N N 5.885 10.003 22.899 -3.066 -2.969 -1.933 O1 MZA 20 MZA O2 O2 O 0 1 N N N 5.190 8.442 24.624 -3.201 -3.669 0.463 O2 MZA 21 MZA C15 C15 C 0 1 Y N N 7.736 8.442 23.947 -2.756 -1.214 -0.099 C15 MZA 22 MZA C24 C24 C 0 1 Y N N 8.060 7.823 25.136 -2.743 -0.240 -1.049 C24 MZA 23 MZA C16 C16 C 0 1 Y N N 8.735 8.829 23.050 -2.879 -0.897 1.253 C16 MZA 24 MZA C17 C17 C 0 1 Y N N 10.064 8.626 23.312 -2.985 0.397 1.662 C17 MZA 25 MZA C18 C18 C 0 1 Y N N 10.430 7.990 24.530 -2.970 1.430 0.710 C18 MZA 26 MZA C19 C19 C 0 1 Y N N 11.779 7.744 24.857 -3.078 2.778 1.094 C19 MZA 27 MZA C20 C20 C 0 1 Y N N 12.085 7.144 26.048 -3.060 3.753 0.143 C20 MZA 28 MZA CL1 CL1 CL 0 0 N N N 13.746 6.867 26.448 -3.192 5.417 0.622 CL1 MZA 29 MZA C23 C23 C 0 1 Y N N 9.422 7.576 25.454 -2.850 1.107 -0.665 C23 MZA 30 MZA C22 C22 C 0 1 Y N N 9.784 6.951 26.667 -2.840 2.141 -1.618 C22 MZA 31 MZA C21 C21 C 0 1 Y N N 11.100 6.750 26.948 -2.936 3.435 -1.209 C21 MZA 32 MZA H51C H51C H 0 0 N N N 8.392 3.253 16.686 4.705 1.044 -2.460 H51C MZA 33 MZA H52C H52C H 0 0 N N N 9.753 3.706 17.811 3.139 1.841 -2.187 H52C MZA 34 MZA H11C H11C H 0 0 N N N 10.182 1.901 16.021 5.135 3.416 -2.275 H11C MZA 35 MZA H12C H12C H 0 0 N N N 10.684 1.585 17.737 4.163 3.531 -0.784 H12C MZA 36 MZA H1 H1 H 0 1 N N N 8.182 0.637 16.548 6.578 1.859 -1.036 H1 MZA 37 MZA H31C H31C H 0 0 N N N 7.998 -0.734 18.455 6.489 1.722 1.297 H31C MZA 38 MZA H32C H32C H 0 0 N N N 9.606 -0.105 19.004 5.179 2.924 1.318 H32C MZA 39 MZA H10 H10 H 0 1 N N N 7.068 -0.028 20.614 4.928 0.359 2.674 H10 MZA 40 MZA H9 H9 H 0 1 N N N 5.924 1.815 21.805 3.280 -1.461 2.583 H9 MZA 41 MZA H121 H121 H 0 0 N N N 3.984 3.976 20.765 2.157 -3.534 -1.006 H121 MZA 42 MZA H122 H122 H 0 0 N N N 4.450 3.448 22.370 3.010 -3.814 0.541 H122 MZA 43 MZA H14 H14 H 0 1 N N N 5.760 6.110 23.654 -0.892 -3.456 1.496 H14 MZA 44 MZA H131 H131 H 0 0 N N N 3.717 6.240 21.415 0.652 -5.114 -0.126 H131 MZA 45 MZA H132 H132 H 0 0 N N N 3.517 5.577 23.017 1.098 -4.735 1.571 H132 MZA 46 MZA H3 H3 H 0 1 N N N 6.337 7.802 21.640 -0.576 -3.509 -1.441 H3 MZA 47 MZA H24 H24 H 0 1 N N N 7.281 7.527 25.823 -2.651 -0.501 -2.093 H24 MZA 48 MZA H16 H16 H 0 1 N N N 8.451 9.303 22.122 -2.892 -1.690 1.986 H16 MZA 49 MZA H17 H17 H 0 1 N N N 10.819 8.943 22.608 -3.081 0.628 2.712 H17 MZA 50 MZA H19 H19 H 0 1 N N N 12.565 8.027 24.173 -3.174 3.039 2.138 H19 MZA 51 MZA H21 H21 H 0 1 N N N 11.383 6.280 27.878 -2.925 4.227 -1.943 H21 MZA 52 MZA H22 H22 H 0 1 N N N 9.023 6.635 27.366 -2.750 1.909 -2.669 H22 MZA 53 # 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 MZA F1 C7 SING N N 1 MZA C7 C6 SING Y N 2 MZA C7 C8 DOUB Y N 3 MZA C6 C5 SING N N 4 MZA C6 C11 DOUB Y N 5 MZA C5 C1 SING N N 6 MZA C1 N1 SING N N 7 MZA N1 C3 SING N N 8 MZA C3 C11 SING N N 9 MZA C11 C10 SING Y N 10 MZA C10 C9 DOUB Y N 11 MZA C9 C8 SING Y N 12 MZA C8 N2 SING N N 13 MZA N2 C25 SING N N 14 MZA N2 C12 SING N N 15 MZA C25 O3 DOUB N N 16 MZA C25 C14 SING N N 17 MZA C12 C13 SING N N 18 MZA C13 C14 SING N N 19 MZA C14 N3 SING N N 20 MZA N3 S1 SING N N 21 MZA S1 O1 DOUB N N 22 MZA S1 O2 DOUB N N 23 MZA S1 C15 SING N N 24 MZA C15 C24 SING Y N 25 MZA C15 C16 DOUB Y N 26 MZA C24 C23 DOUB Y N 27 MZA C16 C17 SING Y N 28 MZA C17 C18 DOUB Y N 29 MZA C18 C19 SING Y N 30 MZA C18 C23 SING Y N 31 MZA C19 C20 DOUB Y N 32 MZA C20 CL1 SING N N 33 MZA C20 C21 SING Y N 34 MZA C23 C22 SING Y N 35 MZA C22 C21 DOUB Y N 36 MZA C5 H51C SING N N 37 MZA C5 H52C SING N N 38 MZA C1 H11C SING N N 39 MZA C1 H12C SING N N 40 MZA N1 H1 SING N N 41 MZA C3 H31C SING N N 42 MZA C3 H32C SING N N 43 MZA C10 H10 SING N N 44 MZA C9 H9 SING N N 45 MZA C12 H121 SING N N 46 MZA C12 H122 SING N N 47 MZA C14 H14 SING N N 48 MZA C13 H131 SING N N 49 MZA C13 H132 SING N N 50 MZA N3 H3 SING N N 51 MZA C24 H24 SING N N 52 MZA C16 H16 SING N N 53 MZA C17 H17 SING N N 54 MZA C19 H19 SING N N 55 MZA C21 H21 SING N N 56 MZA C22 H22 SING N N 57 # 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 MZA SMILES_CANONICAL CACTVS 3.352 "Fc1c2CCNCc2ccc1N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O" MZA SMILES CACTVS 3.352 "Fc1c2CCNCc2ccc1N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O" MZA SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(C3=O)c4ccc5c(c4F)CCNC5" MZA SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3CCN(C3=O)c4ccc5c(c4F)CCNC5" MZA InChI InChI 1.03 "InChI=1S/C23H21ClFN3O3S/c24-17-4-1-15-12-18(5-2-14(15)11-17)32(30,31)27-20-8-10-28(23(20)29)21-6-3-16-13-26-9-7-19(16)22(21)25/h1-6,11-12,20,26-27H,7-10,13H2/t20-/m0/s1" MZA InChIKey InChI 1.03 BJOZEZZETKKCMQ-FQEVSTJZSA-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 MZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-chloro-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZA "Create component" 2011-02-02 EBI MZA "Modify aromatic_flag" 2011-06-04 RCSB MZA "Modify descriptor" 2011-06-04 RCSB #