data_CJP # _chem_comp.id CJP _chem_comp.name "1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Cl2 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 2014-04-03 _chem_comp.pdbx_modified_date 2015-03-13 _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 369.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJP _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 4PV7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 CJP O23 O23 O 0 1 N N N -8.647 41.277 29.844 -1.941 -2.903 0.415 O23 CJP 1 CJP S20 S20 S 0 1 N N N -9.080 40.070 30.520 -0.872 -2.209 -0.213 S20 CJP 2 CJP O22 O22 O 0 1 N N N -8.427 40.067 31.815 0.437 -2.225 0.340 O22 CJP 3 CJP C21 C21 C 0 1 N N N -8.519 38.780 29.606 -0.819 -2.593 -1.985 C21 CJP 4 CJP N9 N9 N 0 1 Y N N -10.701 40.016 30.727 -1.324 -0.618 -0.149 N9 CJP 5 CJP C4 C4 C 0 1 Y N N -11.358 38.856 30.985 -2.624 -0.165 -0.083 C4 CJP 6 CJP C5 C5 C 0 1 Y N N -11.021 37.511 31.144 -3.857 -0.808 -0.052 C5 CJP 7 CJP C6 C6 C 0 1 Y N N -12.011 36.561 31.405 -5.015 -0.066 0.016 C6 CJP 8 CJP C1 C1 C 0 1 Y N N -13.354 36.922 31.518 -4.967 1.321 0.054 C1 CJP 9 CJP C8 C8 C 0 1 Y N N -11.491 41.118 30.682 -0.458 0.451 -0.147 C8 CJP 10 CJP C7 C7 C 0 1 Y N N -12.880 40.676 30.907 -1.164 1.608 -0.087 C7 CJP 11 CJP C16 C16 C 0 1 N N N -14.089 41.569 30.918 -0.599 3.004 -0.064 C16 CJP 12 CJP N17 N17 N 0 1 N N N -14.491 41.816 32.288 -0.463 3.500 -1.441 N17 CJP 13 CJP C3 C3 C 0 1 Y N N -12.792 39.214 31.115 -2.579 1.241 -0.044 C3 CJP 14 CJP C2 C2 C 0 1 Y N N -13.762 38.252 31.377 -3.767 1.975 0.024 C2 CJP 15 CJP C10 C10 C 0 1 Y N N -11.213 42.547 30.431 1.016 0.354 -0.201 C10 CJP 16 CJP C15 C15 C 0 1 Y N N -11.209 43.465 31.463 1.673 0.345 -1.433 C15 CJP 17 CJP C14 C14 C 0 1 Y N N -10.968 44.800 31.169 3.049 0.255 -1.477 C14 CJP 18 CJP C13 C13 C 0 1 Y N N -10.753 45.207 29.859 3.779 0.174 -0.303 C13 CJP 19 CJP CL1 CL1 CL 0 0 N N N -10.457 46.922 29.508 5.510 0.061 -0.368 CL1 CJP 20 CJP C12 C12 C 0 1 Y N N -10.764 44.330 28.794 3.134 0.183 0.922 C12 CJP 21 CJP C11 C11 C 0 1 Y N N -11.000 42.998 29.049 1.758 0.278 0.980 C11 CJP 22 CJP CL2 CL2 CL 0 0 N N N -11.024 41.783 27.734 0.951 0.290 2.516 CL2 CJP 23 CJP H1 H1 H 0 1 N N N -8.823 37.835 30.079 -1.830 -2.577 -2.391 H1 CJP 24 CJP H2 H2 H 0 1 N N N -8.944 38.836 28.593 -0.209 -1.851 -2.500 H2 CJP 25 CJP H3 H3 H 0 1 N N N -7.422 38.823 29.546 -0.385 -3.583 -2.130 H3 CJP 26 CJP H4 H4 H 0 1 N N N -9.989 37.203 31.065 -3.906 -1.887 -0.082 H4 CJP 27 CJP H5 H5 H 0 1 N N N -11.731 35.525 31.522 -5.971 -0.568 0.041 H5 CJP 28 CJP H6 H6 H 0 1 N N N -14.092 36.160 31.718 -5.884 1.888 0.107 H6 CJP 29 CJP H7 H7 H 0 1 N N N -13.845 42.524 30.429 -1.268 3.659 0.493 H7 CJP 30 CJP H8 H8 H 0 1 N N N -14.912 41.080 30.376 0.380 2.992 0.415 H8 CJP 31 CJP H9 H9 H 0 1 N N N -15.295 42.410 32.298 -0.086 4.436 -1.452 H9 CJP 32 CJP H10 H10 H 0 1 N N N -14.712 40.948 32.732 0.101 2.875 -1.996 H10 CJP 33 CJP H12 H12 H 0 1 N N N -14.803 38.525 31.469 -3.737 3.054 0.054 H12 CJP 34 CJP H13 H13 H 0 1 N N N -11.390 43.150 32.480 1.105 0.407 -2.349 H13 CJP 35 CJP H14 H14 H 0 1 N N N -10.948 45.528 31.966 3.557 0.247 -2.430 H14 CJP 36 CJP H15 H15 H 0 1 N N N -10.592 44.679 27.787 3.709 0.124 1.834 H15 CJP 37 # 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 CJP CL2 C11 SING N N 1 CJP C12 C11 DOUB Y N 2 CJP C12 C13 SING Y N 3 CJP C11 C10 SING Y N 4 CJP CL1 C13 SING N N 5 CJP C21 S20 SING N N 6 CJP O23 S20 DOUB N N 7 CJP C13 C14 DOUB Y N 8 CJP C10 C8 SING N N 9 CJP C10 C15 DOUB Y N 10 CJP S20 N9 SING N N 11 CJP S20 O22 DOUB N N 12 CJP C8 N9 SING Y N 13 CJP C8 C7 DOUB Y N 14 CJP N9 C4 SING Y N 15 CJP C7 C16 SING N N 16 CJP C7 C3 SING Y N 17 CJP C16 N17 SING N N 18 CJP C4 C3 DOUB Y N 19 CJP C4 C5 SING Y N 20 CJP C3 C2 SING Y N 21 CJP C5 C6 DOUB Y N 22 CJP C14 C15 SING Y N 23 CJP C2 C1 DOUB Y N 24 CJP C6 C1 SING Y N 25 CJP C21 H1 SING N N 26 CJP C21 H2 SING N N 27 CJP C21 H3 SING N N 28 CJP C5 H4 SING N N 29 CJP C6 H5 SING N N 30 CJP C1 H6 SING N N 31 CJP C16 H7 SING N N 32 CJP C16 H8 SING N N 33 CJP N17 H9 SING N N 34 CJP N17 H10 SING N N 35 CJP C2 H12 SING N N 36 CJP C15 H13 SING N N 37 CJP C14 H14 SING N N 38 CJP C12 H15 SING N N 39 # 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 CJP SMILES ACDLabs 12.01 "Clc3ccc(c2c(c1ccccc1n2S(=O)(=O)C)CN)c(Cl)c3" CJP InChI InChI 1.03 "InChI=1S/C16H14Cl2N2O2S/c1-23(21,22)20-15-5-3-2-4-11(15)13(9-19)16(20)12-7-6-10(17)8-14(12)18/h2-8H,9,19H2,1H3" CJP InChIKey InChI 1.03 MTMKFBZYRGNPDF-UHFFFAOYSA-N CJP SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)n1c2ccccc2c(CN)c1c3ccc(Cl)cc3Cl" CJP SMILES CACTVS 3.385 "C[S](=O)(=O)n1c2ccccc2c(CN)c1c3ccc(Cl)cc3Cl" CJP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)n1c2ccccc2c(c1c3ccc(cc3Cl)Cl)CN" CJP SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)n1c2ccccc2c(c1c3ccc(cc3Cl)Cl)CN" # 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 CJP "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine" CJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-(2,4-dichlorophenyl)-1-methylsulfonyl-indol-3-yl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CJP "Create component" 2014-04-03 PDBJ CJP "Initial release" 2015-03-18 RCSB #