data_9HH # _chem_comp.id 9HH _chem_comp.name "~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-20 _chem_comp.pdbx_modified_date 2017-11-03 _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 336.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HH _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 5O2D _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 9HH OAX O1 O 0 1 N N N 24.251 -19.986 -21.747 -3.320 -2.214 0.813 OAX 9HH 1 9HH SAB S1 S 0 1 N N N 23.864 -18.667 -21.358 -1.903 -2.115 0.774 SAB 9HH 2 9HH OAW O2 O 0 1 N N N 24.582 -18.024 -20.307 -1.099 -2.718 1.778 OAW 9HH 3 9HH CAA C1 C 0 1 N N N 23.944 -17.655 -22.774 -1.281 -2.534 -0.877 CAA 9HH 4 9HH NAC N1 N 0 1 N N N 22.303 -18.700 -20.934 -1.603 -0.494 0.930 NAC 9HH 5 9HH CAD C2 C 0 1 Y N N 21.701 -19.885 -20.434 -2.169 0.410 0.031 CAD 9HH 6 9HH CAI C3 C 0 1 Y N N 21.118 -20.807 -21.317 -1.475 1.571 -0.331 CAI 9HH 7 9HH CAH C4 C 0 1 Y N N 20.650 -22.025 -20.804 -2.049 2.467 -1.229 CAH 9HH 8 9HH CAG C5 C 0 1 Y N N 20.759 -22.298 -19.451 -3.297 2.206 -1.759 CAG 9HH 9 9HH CAF C6 C 0 1 Y N N 21.319 -21.374 -18.594 -3.982 1.059 -1.401 CAF 9HH 10 9HH CAE C7 C 0 1 Y N N 21.801 -20.176 -19.074 -3.420 0.159 -0.514 CAE 9HH 11 9HH CAJ C8 C 0 1 Y N N 21.036 -20.572 -22.787 -0.135 1.846 0.241 CAJ 9HH 12 9HH CAK C9 C 0 1 Y N N 20.360 -19.455 -23.284 0.056 2.943 1.074 CAK 9HH 13 9HH CAL C10 C 0 1 Y N N 20.231 -19.270 -24.653 1.304 3.206 1.612 CAL 9HH 14 9HH CAM C11 C 0 1 Y N N 20.766 -20.187 -25.551 2.373 2.383 1.328 CAM 9HH 15 9HH CAN C12 C 0 1 Y N N 21.457 -21.305 -25.085 2.202 1.278 0.495 CAN 9HH 16 9HH CAV C13 C 0 1 Y N N 21.589 -21.485 -23.700 0.942 0.998 -0.051 CAV 9HH 17 9HH CAO C14 C 0 1 Y N N 22.130 -22.427 -25.705 3.113 0.228 0.005 CAO 9HH 18 9HH CAT C15 C 0 1 Y N N 22.646 -23.211 -24.656 2.345 -0.616 -0.810 CAT 9HH 19 9HH NAU N2 N 0 1 Y N N 22.298 -22.642 -23.452 1.047 -0.139 -0.830 NAU 9HH 20 9HH CAP C16 C 0 1 Y N N 22.394 -22.805 -27.021 4.467 -0.034 0.200 CAP 9HH 21 9HH CAQ C17 C 0 1 Y N N 23.178 -23.920 -27.264 5.049 -1.124 -0.410 CAQ 9HH 22 9HH CAR C18 C 0 1 Y N N 23.698 -24.675 -26.216 4.291 -1.959 -1.217 CAR 9HH 23 9HH CAS C19 C 0 1 Y N N 23.425 -24.341 -24.903 2.950 -1.712 -1.418 CAS 9HH 24 9HH H1 H1 H 0 1 N N N 23.651 -16.628 -22.509 -1.814 -1.948 -1.626 H1 9HH 25 9HH H2 H2 H 0 1 N N N 24.972 -17.653 -23.166 -0.215 -2.311 -0.932 H2 9HH 26 9HH H3 H3 H 0 1 N N N 23.260 -18.045 -23.542 -1.440 -3.596 -1.067 H3 9HH 27 9HH H4 H4 H 0 1 N N N 22.187 -18.003 -20.227 -1.033 -0.173 1.646 H4 9HH 28 9HH H5 H5 H 0 1 N N N 20.203 -22.752 -21.466 -1.519 3.364 -1.512 H5 9HH 29 9HH H6 H6 H 0 1 N N N 20.403 -23.241 -19.064 -3.741 2.902 -2.456 H6 9HH 30 9HH H7 H7 H 0 1 N N N 21.380 -21.591 -17.538 -4.958 0.862 -1.819 H7 9HH 31 9HH H8 H8 H 0 1 N N N 22.255 -19.465 -18.399 -3.957 -0.737 -0.242 H8 9HH 32 9HH H9 H9 H 0 1 N N N 19.937 -18.734 -22.601 -0.775 3.594 1.303 H9 9HH 33 9HH H10 H10 H 0 1 N N N 19.708 -18.402 -25.026 1.441 4.061 2.257 H10 9HH 34 9HH H11 H11 H 0 1 N N N 20.646 -20.033 -26.613 3.345 2.597 1.747 H11 9HH 35 9HH H12 H12 H 0 1 N N N 22.522 -23.007 -22.548 0.315 -0.544 -1.320 H12 9HH 36 9HH H13 H13 H 0 1 N N N 21.990 -22.233 -27.843 5.060 0.616 0.828 H13 9HH 37 9HH H14 H14 H 0 1 N N N 23.390 -24.209 -28.283 6.099 -1.328 -0.260 H14 9HH 38 9HH H15 H15 H 0 1 N N N 24.321 -25.530 -26.431 4.756 -2.810 -1.692 H15 9HH 39 9HH H16 H16 H 0 1 N N N 23.805 -24.940 -24.089 2.369 -2.369 -2.048 H16 9HH 40 # 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 9HH CAQ CAP DOUB Y N 1 9HH CAQ CAR SING Y N 2 9HH CAP CAO SING Y N 3 9HH CAR CAS DOUB Y N 4 9HH CAO CAN SING Y N 5 9HH CAO CAT DOUB Y N 6 9HH CAM CAN DOUB Y N 7 9HH CAM CAL SING Y N 8 9HH CAN CAV SING Y N 9 9HH CAS CAT SING Y N 10 9HH CAT NAU SING Y N 11 9HH CAL CAK DOUB Y N 12 9HH CAV NAU SING Y N 13 9HH CAV CAJ DOUB Y N 14 9HH CAK CAJ SING Y N 15 9HH CAJ CAI SING N N 16 9HH CAA SAB SING N N 17 9HH OAX SAB DOUB N N 18 9HH SAB NAC SING N N 19 9HH SAB OAW DOUB N N 20 9HH CAI CAH DOUB Y N 21 9HH CAI CAD SING Y N 22 9HH NAC CAD SING N N 23 9HH CAH CAG SING Y N 24 9HH CAD CAE DOUB Y N 25 9HH CAG CAF DOUB Y N 26 9HH CAE CAF SING Y N 27 9HH CAA H1 SING N N 28 9HH CAA H2 SING N N 29 9HH CAA H3 SING N N 30 9HH NAC H4 SING N N 31 9HH CAH H5 SING N N 32 9HH CAG H6 SING N N 33 9HH CAF H7 SING N N 34 9HH CAE H8 SING N N 35 9HH CAK H9 SING N N 36 9HH CAL H10 SING N N 37 9HH CAM H11 SING N N 38 9HH NAU H12 SING N N 39 9HH CAP H13 SING N N 40 9HH CAQ H14 SING N N 41 9HH CAR H15 SING N N 42 9HH CAS H16 SING N N 43 # 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 9HH InChI InChI 1.03 "InChI=1S/C19H16N2O2S/c1-24(22,23)21-18-12-5-3-8-14(18)16-10-6-9-15-13-7-2-4-11-17(13)20-19(15)16/h2-12,20-21H,1H3" 9HH InChIKey InChI 1.03 FKXDARRJLQDNOV-UHFFFAOYSA-N 9HH SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4ccccc34" 9HH SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4ccccc34" 9HH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4c3cccc4" 9HH SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4c3cccc4" # 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 9HH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]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 9HH "Create component" 2017-05-20 EBI 9HH "Initial release" 2017-11-08 RCSB #