data_2CX # _chem_comp.id 2CX _chem_comp.name "N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-20 _chem_comp.pdbx_modified_date 2013-10-11 _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 398.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CX _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 4MLP _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 2CX C10 C10 C 0 1 Y N N 47.451 58.643 79.829 -2.926 2.219 0.911 C10 2CX 1 2CX C13 C13 C 0 1 Y N N 47.832 61.342 80.655 -5.324 1.472 -0.283 C13 2CX 2 2CX C15 C15 C 0 1 Y N N 46.349 60.463 82.799 -4.279 -0.946 -0.235 C15 2CX 3 2CX C17 C17 C 0 1 Y N N 45.097 58.918 84.232 -2.672 -2.701 0.154 C17 2CX 4 2CX C20 C20 C 0 1 Y N N 46.154 61.487 83.731 -5.152 -1.875 -0.797 C20 2CX 5 2CX C21 C21 C 0 1 N N N 47.828 54.098 84.227 2.995 -0.652 -0.964 C21 2CX 6 2CX C22 C22 C 0 1 Y N N 46.709 54.441 85.216 4.177 -1.237 -0.233 C22 2CX 7 2CX C24 C24 C 0 1 Y N N 44.832 54.407 86.459 5.463 -2.487 1.068 C24 2CX 8 2CX O01 O01 O 0 1 N N N 48.549 53.652 80.589 2.671 2.588 0.888 O01 2CX 9 2CX S02 S02 S 0 1 N N N 48.764 53.326 81.940 2.820 1.985 -0.390 S02 2CX 10 2CX N03 N03 N 0 1 N N N 47.413 53.642 82.916 2.391 0.404 -0.148 N03 2CX 11 2CX C04 C04 C 0 1 N N N 46.498 54.527 82.250 1.406 0.062 0.882 C04 2CX 12 2CX C05 C05 C 0 1 N N S 46.875 56.060 82.453 0.018 -0.039 0.246 C05 2CX 13 2CX O06 O06 O 0 1 N N N 48.088 56.254 81.723 -0.005 -1.130 -0.676 O06 2CX 14 2CX C07 C07 C 0 1 N N N 45.812 56.977 81.836 -1.027 -0.273 1.339 C07 2CX 15 2CX N08 N08 N 0 1 Y N N 46.170 58.384 81.978 -2.366 -0.252 0.746 N08 2CX 16 2CX C09 C09 C 0 1 Y N N 46.903 59.074 81.049 -3.142 0.883 0.588 C09 2CX 17 2CX C11 C11 C 0 1 Y N N 48.200 59.577 79.022 -3.895 3.161 0.639 C11 2CX 18 2CX C12 C12 C 0 1 Y N N 48.358 60.915 79.468 -5.091 2.790 0.044 C12 2CX 19 2CX C14 C14 C 0 1 Y N N 47.054 60.387 81.477 -4.351 0.511 -0.018 C14 2CX 20 2CX C16 C16 C 0 1 Y N N 45.833 59.191 83.037 -3.028 -1.359 0.246 C16 2CX 21 2CX C18 C18 C 0 1 Y N N 44.888 59.979 85.175 -3.545 -3.610 -0.403 C18 2CX 22 2CX C19 C19 C 0 1 Y N N 45.405 61.228 84.945 -4.782 -3.200 -0.878 C19 2CX 23 2CX C23 C23 C 0 1 Y N N 45.525 53.719 85.469 4.139 -2.278 0.617 C23 2CX 24 2CX C25 C25 C 0 1 Y N N 45.592 55.536 86.802 6.231 -1.563 0.463 C25 2CX 25 2CX O26 O26 O 0 1 Y N N 46.707 55.510 86.041 5.447 -0.809 -0.325 O26 2CX 26 2CX C27 C27 C 0 1 N N N 50.246 54.175 82.517 1.574 2.621 -1.544 C27 2CX 27 2CX O28 O28 O 0 1 N N N 48.984 51.828 81.859 4.091 1.910 -1.020 O28 2CX 28 2CX H1 H1 H 0 1 N N N 47.313 57.624 79.499 -1.999 2.518 1.378 H1 2CX 29 2CX H2 H2 H 0 1 N N N 47.981 62.359 80.988 -6.255 1.186 -0.750 H2 2CX 30 2CX H3 H3 H 0 1 N N N 44.705 57.930 84.422 -1.711 -3.031 0.521 H3 2CX 31 2CX H4 H4 H 0 1 N N N 46.561 62.470 83.547 -6.116 -1.558 -1.166 H4 2CX 32 2CX H5 H5 H 0 1 N N N 48.442 53.304 84.678 3.327 -0.233 -1.913 H5 2CX 33 2CX H6 H6 H 0 1 N N N 48.440 55.001 84.089 2.259 -1.434 -1.148 H6 2CX 34 2CX H7 H7 H 0 1 N N N 43.881 54.124 86.886 5.794 -3.244 1.764 H7 2CX 35 2CX H8 H8 H 0 1 N N N 45.488 54.356 82.650 1.670 -0.895 1.333 H8 2CX 36 2CX H9 H9 H 0 1 N N N 46.509 54.301 81.174 1.399 0.836 1.649 H9 2CX 37 2CX H10 H10 H 0 1 N N N 46.997 56.275 83.525 -0.209 0.887 -0.281 H10 2CX 38 2CX H11 H11 H 0 1 N N N 48.337 55.441 81.300 0.189 -1.989 -0.275 H11 2CX 39 2CX H12 H12 H 0 1 N N N 44.851 56.800 82.341 -0.852 -1.242 1.807 H12 2CX 40 2CX H13 H13 H 0 1 N N N 45.713 56.740 80.766 -0.949 0.512 2.091 H13 2CX 41 2CX H14 H14 H 0 1 N N N 48.637 59.260 78.086 -3.721 4.196 0.892 H14 2CX 42 2CX H15 H15 H 0 1 N N N 48.908 61.613 78.854 -5.843 3.537 -0.164 H15 2CX 43 2CX H16 H16 H 0 1 N N N 44.319 59.792 86.074 -3.263 -4.650 -0.472 H16 2CX 44 2CX H17 H17 H 0 1 N N N 45.255 62.017 85.667 -5.457 -3.922 -1.313 H17 2CX 45 2CX H18 H18 H 0 1 N N N 45.215 52.804 84.985 3.266 -2.846 0.901 H18 2CX 46 2CX H19 H19 H 0 1 N N N 45.334 56.285 87.536 7.297 -1.446 0.591 H19 2CX 47 2CX H20 H20 H 0 1 N N N 50.424 53.927 83.574 1.862 3.618 -1.877 H20 2CX 48 2CX H21 H21 H 0 1 N N N 51.109 53.855 81.915 1.503 1.957 -2.405 H21 2CX 49 2CX H22 H22 H 0 1 N N N 50.110 55.262 82.414 0.607 2.671 -1.043 H22 2CX 50 # 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 2CX C11 C12 SING Y N 1 2CX C11 C10 DOUB Y N 2 2CX C12 C13 DOUB Y N 3 2CX C10 C09 SING Y N 4 2CX O01 S02 DOUB N N 5 2CX C13 C14 SING Y N 6 2CX C09 C14 DOUB Y N 7 2CX C09 N08 SING Y N 8 2CX C14 C15 SING Y N 9 2CX O06 C05 SING N N 10 2CX C07 N08 SING N N 11 2CX C07 C05 SING N N 12 2CX O28 S02 DOUB N N 13 2CX S02 C27 SING N N 14 2CX S02 N03 SING N N 15 2CX N08 C16 SING Y N 16 2CX C04 C05 SING N N 17 2CX C04 N03 SING N N 18 2CX C15 C16 DOUB Y N 19 2CX C15 C20 SING Y N 20 2CX N03 C21 SING N N 21 2CX C16 C17 SING Y N 22 2CX C20 C19 DOUB Y N 23 2CX C21 C22 SING N N 24 2CX C17 C18 DOUB Y N 25 2CX C19 C18 SING Y N 26 2CX C22 C23 DOUB Y N 27 2CX C22 O26 SING Y N 28 2CX C23 C24 SING Y N 29 2CX O26 C25 SING Y N 30 2CX C24 C25 DOUB Y N 31 2CX C10 H1 SING N N 32 2CX C13 H2 SING N N 33 2CX C17 H3 SING N N 34 2CX C20 H4 SING N N 35 2CX C21 H5 SING N N 36 2CX C21 H6 SING N N 37 2CX C24 H7 SING N N 38 2CX C04 H8 SING N N 39 2CX C04 H9 SING N N 40 2CX C05 H10 SING N N 41 2CX O06 H11 SING N N 42 2CX C07 H12 SING N N 43 2CX C07 H13 SING N N 44 2CX C11 H14 SING N N 45 2CX C12 H15 SING N N 46 2CX C18 H16 SING N N 47 2CX C19 H17 SING N N 48 2CX C23 H18 SING N N 49 2CX C25 H19 SING N N 50 2CX C27 H20 SING N N 51 2CX C27 H21 SING N N 52 2CX C27 H22 SING N N 53 # 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 2CX SMILES ACDLabs 12.01 "O=S(=O)(N(Cc1occc1)CC(O)Cn4c2ccccc2c3ccccc34)C" 2CX InChI InChI 1.03 "InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3/t16-/m1/s1" 2CX InChIKey InChI 1.03 OQAFDLPAPSSOHY-MRXNPFEDSA-N 2CX SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c3ccccc13)Cc4occc4" 2CX SMILES CACTVS 3.385 "C[S](=O)(=O)N(C[CH](O)Cn1c2ccccc2c3ccccc13)Cc4occc4" 2CX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)N(Cc1ccco1)C[C@H](Cn2c3ccccc3c4c2cccc4)O" 2CX SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)N(Cc1ccco1)CC(Cn2c3ccccc3c4c2cccc4)O" # 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 2CX "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide" 2CX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-3-carbazol-9-yl-2-oxidanyl-propyl]-N-(furan-2-ylmethyl)methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2CX "Create component" 2013-09-20 RCSB 2CX "Initial release" 2013-10-16 RCSB #