data_1L8 # _chem_comp.id 1L8 _chem_comp.name "8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 F4 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 2013-03-15 _chem_comp.pdbx_modified_date 2013-04-12 _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 499.522 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1L8 _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 4JLG _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 1L8 FAE FAE F 0 1 N N N -19.135 0.504 -8.755 -3.592 2.522 -0.052 FAE 1L8 1 1L8 CBG CBG C 0 1 N N N -18.315 0.960 -9.773 -2.275 2.986 -0.134 CBG 1L8 2 1L8 FAF FAF F 0 1 N N N -18.263 2.242 -9.707 -2.272 4.298 -0.618 FAF 1L8 3 1L8 FAG FAG F 0 1 N N N -18.866 0.633 -10.836 -1.691 2.956 1.137 FAG 1L8 4 1L8 CBB CBB C 0 1 Y N N -17.003 0.387 -9.723 -1.488 2.104 -1.069 CBB 1L8 5 1L8 CD2 CD2 C 0 1 Y N N -16.522 -0.205 -8.552 -0.132 1.927 -0.874 CD2 1L8 6 1L8 CAJ CAJ C 0 1 Y N N -16.171 0.390 -10.850 -2.125 1.467 -2.118 CAJ 1L8 7 1L8 CAH CAH C 0 1 Y N N -14.887 -0.189 -10.802 -1.403 0.658 -2.975 CAH 1L8 8 1L8 CD1 CD1 C 0 1 Y N N -14.425 -0.773 -9.625 -0.045 0.486 -2.784 CD1 1L8 9 1L8 CG CG C 0 1 Y N N -15.241 -0.782 -8.490 0.590 1.118 -1.732 CG 1L8 10 1L8 CB CB C 0 1 N N N -14.791 -1.376 -7.296 2.070 0.926 -1.520 CB 1L8 11 1L8 CA CA C 0 1 N N R -14.030 -0.402 -6.371 2.302 -0.276 -0.602 CA 1L8 12 1L8 C C C 0 1 N N N -13.371 -1.168 -5.213 3.772 -0.395 -0.291 C 1L8 13 1L8 O O O 0 1 N N N -13.866 -1.129 -4.089 4.377 -1.400 -0.598 O 1L8 14 1L8 NBF NBF N 0 1 N N N -12.242 -1.848 -5.492 4.413 0.616 0.328 NBF 1L8 15 1L8 CAR CAR C 0 1 N N N -11.559 -1.985 -6.807 3.800 1.885 0.761 CAR 1L8 16 1L8 CAN CAN C 0 1 N N N -10.195 -2.554 -6.506 4.711 2.395 1.906 CAN 1L8 17 1L8 CAO CAO C 0 1 N N N -10.381 -3.338 -5.218 6.115 1.976 1.398 CAO 1L8 18 1L8 CAS CAS C 0 1 N N N -11.503 -2.623 -4.471 5.838 0.633 0.690 CAS 1L8 19 1L8 N N N 0 1 N N N -14.939 0.609 -5.782 1.844 -1.497 -1.271 N 1L8 20 1L8 SBH SBH S 0 1 N N N -14.347 2.129 -5.879 1.155 -2.716 -0.388 SBH 1L8 21 1L8 OAB OAB O 0 1 N N N -12.844 2.168 -5.554 0.793 -3.729 -1.316 OAB 1L8 22 1L8 OAC OAC O 0 1 N N N -15.096 2.975 -4.849 2.018 -2.948 0.718 OAC 1L8 23 1L8 CBC CBC C 0 1 Y N N -14.598 2.846 -7.481 -0.351 -2.091 0.279 CBC 1L8 24 1L8 CAM CAM C 0 1 Y N N -15.646 3.746 -7.721 -1.528 -2.218 -0.431 CAM 1L8 25 1L8 CBA CBA C 0 1 Y N N -15.839 4.300 -8.992 -2.717 -1.730 0.087 CBA 1L8 26 1L8 CAQ CAQ C 0 1 N N N -16.909 5.194 -9.177 -3.976 -1.888 -0.727 CAQ 1L8 27 1L8 CAP CAP C 0 1 N N N -17.309 5.247 -10.651 -5.202 -1.678 0.161 CAP 1L8 28 1L8 NAV NAV N 0 1 N N N -16.118 5.535 -11.476 -5.031 -0.419 0.903 NAV 1L8 29 1L8 CAT CAT C 0 1 N N N -15.117 4.453 -11.349 -3.994 -0.571 1.929 CAT 1L8 30 1L8 CBD CBD C 0 1 Y N N -14.976 3.940 -10.044 -2.727 -1.114 1.321 CBD 1L8 31 1L8 CAZ CAZ C 0 1 Y N N -13.925 3.045 -9.787 -1.542 -0.984 2.034 CAZ 1L8 32 1L8 FAD FAD F 0 1 N N N -13.112 2.696 -10.721 -1.548 -0.379 3.242 FAD 1L8 33 1L8 CAL CAL C 0 1 Y N N -13.744 2.503 -8.522 -0.358 -1.476 1.517 CAL 1L8 34 1L8 H1 H1 H 0 1 N N N -17.149 -0.220 -7.673 0.365 2.421 -0.052 H1 1L8 35 1L8 H2 H2 H 0 1 N N N -16.518 0.842 -11.768 -3.186 1.601 -2.267 H2 1L8 36 1L8 H3 H3 H 0 1 N N N -14.259 -0.180 -11.681 -1.901 0.160 -3.794 H3 1L8 37 1L8 H4 H4 H 0 1 N N N -13.441 -1.217 -9.589 0.519 -0.146 -3.454 H4 1L8 38 1L8 H5 H5 H 0 1 N N N -15.664 -1.764 -6.750 2.555 0.748 -2.480 H5 1L8 39 1L8 H6 H6 H 0 1 N N N -14.119 -2.208 -7.553 2.490 1.820 -1.060 H6 1L8 40 1L8 H7 H7 H 0 1 N N N -13.246 0.102 -6.956 1.744 -0.139 0.324 H7 1L8 41 1L8 H8 H8 H 0 1 N N N -11.465 -1.003 -7.294 3.789 2.601 -0.062 H8 1L8 42 1L8 H9 H9 H 0 1 N N N -12.122 -2.666 -7.462 2.789 1.712 1.128 H9 1L8 43 1L8 H10 H10 H 0 1 N N N -9.863 -3.216 -7.319 4.640 3.477 2.009 H10 1L8 44 1L8 H11 H11 H 0 1 N N N -9.460 -1.747 -6.367 4.471 1.898 2.846 H11 1L8 45 1L8 H12 H12 H 0 1 N N N -10.665 -4.378 -5.437 6.507 2.712 0.696 H12 1L8 46 1L8 H13 H13 H 0 1 N N N -9.455 -3.329 -4.624 6.801 1.834 2.233 H13 1L8 47 1L8 H14 H14 H 0 1 N N N -11.086 -1.950 -3.708 6.060 -0.196 1.362 H14 1L8 48 1L8 H15 H15 H 0 1 N N N -12.169 -3.355 -3.990 6.449 0.557 -0.209 H15 1L8 49 1L8 H16 H16 H 0 1 N N N -15.812 0.575 -6.268 1.945 -1.590 -2.231 H16 1L8 50 1L8 H17 H17 H 0 1 N N N -16.313 4.015 -6.915 -1.522 -2.701 -1.397 H17 1L8 51 1L8 H18 H18 H 0 1 N N N -16.604 6.198 -8.848 -3.981 -1.153 -1.532 H18 1L8 52 1L8 H19 H19 H 0 1 N N N -17.769 4.858 -8.580 -4.007 -2.891 -1.153 H19 1L8 53 1L8 H20 H20 H 0 1 N N N -18.058 6.039 -10.799 -6.097 -1.619 -0.459 H20 1L8 54 1L8 H21 H21 H 0 1 N N N -17.736 4.278 -10.950 -5.295 -2.509 0.860 H21 1L8 55 1L8 H22 H22 H 0 1 N N N -15.710 6.396 -11.173 -5.903 -0.119 1.313 H22 1L8 56 1L8 H24 H24 H 0 1 N N N -15.416 3.628 -12.012 -3.789 0.399 2.380 H24 1L8 57 1L8 H25 H25 H 0 1 N N N -14.142 4.847 -11.671 -4.346 -1.258 2.698 H25 1L8 58 1L8 H26 H26 H 0 1 N N N -12.934 1.810 -8.346 0.561 -1.373 2.075 H26 1L8 59 # 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 1L8 NAV CAT SING N N 1 1L8 NAV CAP SING N N 2 1L8 CAT CBD SING N N 3 1L8 CAJ CAH DOUB Y N 4 1L8 CAJ CBB SING Y N 5 1L8 FAG CBG SING N N 6 1L8 CAH CD1 SING Y N 7 1L8 FAD CAZ SING N N 8 1L8 CAP CAQ SING N N 9 1L8 CBD CAZ DOUB Y N 10 1L8 CBD CBA SING Y N 11 1L8 CAZ CAL SING Y N 12 1L8 CBG CBB SING N N 13 1L8 CBG FAF SING N N 14 1L8 CBG FAE SING N N 15 1L8 CBB CD2 DOUB Y N 16 1L8 CD1 CG DOUB Y N 17 1L8 CAQ CBA SING N N 18 1L8 CBA CAM DOUB Y N 19 1L8 CD2 CG SING Y N 20 1L8 CAL CBC DOUB Y N 21 1L8 CG CB SING N N 22 1L8 CAM CBC SING Y N 23 1L8 CBC SBH SING N N 24 1L8 CB CA SING N N 25 1L8 CAR CAN SING N N 26 1L8 CAR NBF SING N N 27 1L8 CAN CAO SING N N 28 1L8 CA N SING N N 29 1L8 CA C SING N N 30 1L8 SBH N SING N N 31 1L8 SBH OAB DOUB N N 32 1L8 SBH OAC DOUB N N 33 1L8 NBF C SING N N 34 1L8 NBF CAS SING N N 35 1L8 CAO CAS SING N N 36 1L8 C O DOUB N N 37 1L8 CD2 H1 SING N N 38 1L8 CAJ H2 SING N N 39 1L8 CAH H3 SING N N 40 1L8 CD1 H4 SING N N 41 1L8 CB H5 SING N N 42 1L8 CB H6 SING N N 43 1L8 CA H7 SING N N 44 1L8 CAR H8 SING N N 45 1L8 CAR H9 SING N N 46 1L8 CAN H10 SING N N 47 1L8 CAN H11 SING N N 48 1L8 CAO H12 SING N N 49 1L8 CAO H13 SING N N 50 1L8 CAS H14 SING N N 51 1L8 CAS H15 SING N N 52 1L8 N H16 SING N N 53 1L8 CAM H17 SING N N 54 1L8 CAQ H18 SING N N 55 1L8 CAQ H19 SING N N 56 1L8 CAP H20 SING N N 57 1L8 CAP H21 SING N N 58 1L8 NAV H22 SING N N 59 1L8 CAT H24 SING N N 60 1L8 CAT H25 SING N N 61 1L8 CAL H26 SING N N 62 # 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 1L8 SMILES ACDLabs 12.01 "O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(c4)C(F)(F)F" 1L8 InChI InChI 1.03 "InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1" 1L8 InChIKey InChI 1.03 JCKGSPAAPQRPBW-OAQYLSRUSA-N 1L8 SMILES_CANONICAL CACTVS 3.370 "Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4" 1L8 SMILES CACTVS 3.370 "Fc1cc(cc2CCNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4" 1L8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(F)(F)F)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4" 1L8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(F)(F)F)CC(C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4" # 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 1L8 "SYSTEMATIC NAME" ACDLabs 12.01 "8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide" 1L8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-fluoranyl-N-[(2R)-1-oxidanylidene-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-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 1L8 "Create component" 2013-03-15 RCSB 1L8 "Initial release" 2013-04-17 RCSB #