data_N23 # _chem_comp.id N23 _chem_comp.name "N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-31 _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 284.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N23 _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 3DXK _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 N23 CAO CAO C 0 1 N N N 1.842 15.126 37.753 2.223 3.182 0.082 CAO N23 1 N23 CAB CAB C 0 1 Y N N 0.606 15.372 36.851 2.856 1.815 0.087 CAB N23 2 N23 NAA NAA N 0 1 Y N N 0.022 14.471 36.119 4.154 1.548 -0.254 NAA N23 3 N23 CAE CAE C 0 1 Y N N -1.024 15.034 35.500 4.400 0.199 -0.139 CAE N23 4 N23 CAR CAR C 0 1 Y N N -1.983 14.513 34.635 5.524 -0.591 -0.356 CAR N23 5 N23 CAT CAT C 0 1 Y N N -2.994 15.326 34.149 5.456 -1.952 -0.146 CAT N23 6 N23 CAS CAS C 0 1 Y N N -3.061 16.661 34.518 4.275 -2.543 0.280 CAS N23 7 N23 CAQ CAQ C 0 1 Y N N -2.101 17.190 35.385 3.158 -1.786 0.499 CAQ N23 8 N23 CAD CAD C 0 1 Y N N -1.085 16.372 35.875 3.206 -0.406 0.294 CAD N23 9 N23 CAC CAC C 0 1 Y N N -0.041 16.597 36.744 2.231 0.678 0.434 CAC N23 10 N23 CAN CAN C 0 1 N N N 0.313 17.890 37.498 0.797 0.543 0.879 CAN N23 11 N23 CAP CAP C 0 1 N N N -0.078 17.745 38.962 -0.095 0.303 -0.341 CAP N23 12 N23 NAM NAM N 0 1 N N N 0.621 18.779 39.772 -1.488 0.172 0.092 NAM N23 13 N23 CAG CAG C 0 1 N N N 1.233 18.530 40.895 -2.459 -0.046 -0.817 CAG N23 14 N23 OAK OAK O 0 1 N N N 1.837 19.409 41.546 -2.178 -0.133 -1.998 OAK N23 15 N23 CAF CAF C 0 1 Y N N 1.229 17.089 41.434 -3.853 -0.177 -0.384 CAF N23 16 N23 CAI CAI C 0 1 Y N N 0.339 16.149 41.161 -4.921 -0.398 -1.207 CAI N23 17 N23 CAL CAL C 0 1 Y N N 0.489 15.012 41.878 -6.118 -0.480 -0.535 CAL N23 18 N23 CAJ CAJ C 0 1 Y N N 1.482 14.980 42.743 -6.035 -0.331 0.792 CAJ N23 19 N23 SAH SAH S 0 1 Y N N 2.280 16.491 42.640 -4.418 -0.084 1.278 SAH N23 20 N23 HAO HAO H 0 1 N N N 2.746 15.068 37.129 1.785 3.376 -0.897 HAO N23 21 N23 HAOA HAOA H 0 0 N N N 1.944 15.955 38.469 1.444 3.226 0.843 HAOA N23 22 N23 HAOB HAOB H 0 0 N N N 1.713 14.181 38.301 2.982 3.935 0.296 HAOB N23 23 N23 HNAA HNAA H 0 0 N N N 0.306 13.516 36.032 4.803 2.211 -0.536 HNAA N23 24 N23 HAR HAR H 0 1 N N N -1.939 13.474 34.343 6.448 -0.140 -0.688 HAR N23 25 N23 HAT HAT H 0 1 N N N -3.735 14.917 33.478 6.329 -2.563 -0.315 HAT N23 26 N23 HAS HAS H 0 1 N N N -3.852 17.290 34.137 4.238 -3.611 0.439 HAS N23 27 N23 HAQ HAQ H 0 1 N N N -2.146 18.230 35.674 2.243 -2.254 0.831 HAQ N23 28 N23 HAN HAN H 0 1 N N N 1.395 18.074 37.424 0.708 -0.299 1.566 HAN N23 29 N23 HANA HANA H 0 0 N N N -0.233 18.735 37.054 0.486 1.458 1.383 HANA N23 30 N23 HAP HAP H 0 1 N N N -1.166 17.874 39.064 -0.006 1.145 -1.027 HAP N23 31 N23 HAPA HAPA H 0 0 N N N 0.211 16.745 39.319 0.217 -0.612 -0.845 HAPA N23 32 N23 HNAM HNAM H 0 0 N N N 0.621 19.720 39.435 -1.712 0.241 1.033 HNAM N23 33 N23 HAI HAI H 0 1 N N N -0.442 16.279 40.427 -4.834 -0.498 -2.279 HAI N23 34 N23 HAL HAL H 0 1 N N N -0.174 14.170 41.747 -7.056 -0.651 -1.042 HAL N23 35 N23 HAJ HAJ H 0 1 N N N 1.743 14.158 43.393 -6.878 -0.367 1.466 HAJ N23 36 # 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 N23 CAO CAB SING N N 1 N23 CAB NAA SING Y N 2 N23 CAB CAC DOUB Y N 3 N23 NAA CAE SING Y N 4 N23 CAE CAR DOUB Y N 5 N23 CAE CAD SING Y N 6 N23 CAR CAT SING Y N 7 N23 CAT CAS DOUB Y N 8 N23 CAS CAQ SING Y N 9 N23 CAQ CAD DOUB Y N 10 N23 CAD CAC SING Y N 11 N23 CAC CAN SING N N 12 N23 CAN CAP SING N N 13 N23 CAP NAM SING N N 14 N23 NAM CAG SING N N 15 N23 CAG OAK DOUB N N 16 N23 CAG CAF SING N N 17 N23 CAF CAI DOUB Y N 18 N23 CAF SAH SING Y N 19 N23 CAI CAL SING Y N 20 N23 CAL CAJ DOUB Y N 21 N23 CAJ SAH SING Y N 22 N23 CAO HAO SING N N 23 N23 CAO HAOA SING N N 24 N23 CAO HAOB SING N N 25 N23 NAA HNAA SING N N 26 N23 CAR HAR SING N N 27 N23 CAT HAT SING N N 28 N23 CAS HAS SING N N 29 N23 CAQ HAQ SING N N 30 N23 CAN HAN SING N N 31 N23 CAN HANA SING N N 32 N23 CAP HAP SING N N 33 N23 CAP HAPA SING N N 34 N23 NAM HNAM SING N N 35 N23 CAI HAI SING N N 36 N23 CAL HAL SING N N 37 N23 CAJ HAJ SING N N 38 # 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 N23 SMILES ACDLabs 10.04 "O=C(NCCc2c1ccccc1nc2C)c3sccc3" N23 SMILES_CANONICAL CACTVS 3.341 "Cc1[nH]c2ccccc2c1CCNC(=O)c3sccc3" N23 SMILES CACTVS 3.341 "Cc1[nH]c2ccccc2c1CCNC(=O)c3sccc3" N23 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c2ccccc2[nH]1)CCNC(=O)c3cccs3" N23 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c2ccccc2[nH]1)CCNC(=O)c3cccs3" N23 InChI InChI 1.03 "InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)" N23 InChIKey InChI 1.03 ACAKNPKRLPMONU-UHFFFAOYSA-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 N23 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide" N23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N23 "Create component" 2008-07-31 RCSB N23 "Modify aromatic_flag" 2011-06-04 RCSB N23 "Modify descriptor" 2011-06-04 RCSB #