data_3EC # _chem_comp.id 3EC _chem_comp.name "5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-11 _chem_comp.pdbx_modified_date 2014-11-07 _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 185.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3EC _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 4R1E _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 3EC OAI OAI O 0 1 N N N -13.418 6.250 -22.390 4.188 1.842 -0.064 OAI 3EC 1 3EC CAL CAL C 0 1 N N N -14.560 5.805 -22.488 4.155 0.681 0.291 CAL 3EC 2 3EC CAK CAK C 0 1 Y N N -15.615 6.614 -22.458 2.975 -0.078 0.120 CAK 3EC 3 3EC OAJ OAJ O 0 1 Y N N -16.892 6.199 -22.496 1.821 0.359 -0.427 OAJ 3EC 4 3EC CAH CAH C 0 1 Y N N -15.556 7.942 -22.387 2.799 -1.400 0.476 CAH 3EC 5 3EC CAG CAG C 0 1 Y N N -16.811 8.393 -22.378 1.485 -1.736 0.124 CAG 3EC 6 3EC CAF CAF C 0 1 Y N N -17.612 7.332 -22.445 0.923 -0.634 -0.424 CAF 3EC 7 3EC CAE CAE C 0 1 N N N -19.141 7.387 -22.461 -0.486 -0.540 -0.950 CAE 3EC 8 3EC SAD SAD S 0 1 N N N -19.919 5.844 -21.860 -1.594 -0.006 0.384 SAD 3EC 9 3EC CAC CAC C 0 1 N N N -20.737 6.468 -20.347 -3.215 0.047 -0.429 CAC 3EC 10 3EC CAB CAB C 0 1 N N N -20.005 7.656 -19.719 -4.278 0.488 0.579 CAB 3EC 11 3EC NAA NAA N 0 1 N N N -20.903 8.425 -18.845 -5.590 0.531 -0.079 NAA 3EC 12 3EC H1 H1 H 0 1 N N N -14.709 4.741 -22.600 5.029 0.227 0.734 H1 3EC 13 3EC H2 H2 H 0 1 N N N -14.659 8.542 -22.345 3.530 -2.048 0.936 H2 3EC 14 3EC H3 H3 H 0 1 N N N -17.120 9.427 -22.326 1.010 -2.696 0.262 H3 3EC 15 3EC H4 H4 H 0 1 N N N -19.468 8.218 -21.819 -0.523 0.183 -1.764 H4 3EC 16 3EC H5 H5 H 0 1 N N N -19.474 7.568 -23.493 -0.803 -1.516 -1.316 H5 3EC 17 3EC H6 H6 H 0 1 N N N -21.759 6.783 -20.605 -3.184 0.756 -1.257 H6 3EC 18 3EC H7 H7 H 0 1 N N N -20.779 5.653 -19.610 -3.464 -0.944 -0.809 H7 3EC 19 3EC H8 H8 H 0 1 N N N -19.157 7.283 -19.125 -4.309 -0.221 1.407 H8 3EC 20 3EC H9 H9 H 0 1 N N N -19.632 8.313 -20.519 -4.029 1.479 0.959 H9 3EC 21 3EC H10 H10 H 0 1 N N N -20.403 9.194 -18.447 -5.815 -0.360 -0.496 H10 3EC 22 3EC H11 H11 H 0 1 N N N -21.674 8.770 -19.380 -6.310 0.819 0.567 H11 3EC 23 # 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 3EC OAJ CAK SING Y N 1 3EC OAJ CAF SING Y N 2 3EC CAL CAK SING N N 3 3EC CAL OAI DOUB N N 4 3EC CAE CAF SING N N 5 3EC CAE SAD SING N N 6 3EC CAK CAH DOUB Y N 7 3EC CAF CAG DOUB Y N 8 3EC CAH CAG SING Y N 9 3EC SAD CAC SING N N 10 3EC CAC CAB SING N N 11 3EC CAB NAA SING N N 12 3EC CAL H1 SING N N 13 3EC CAH H2 SING N N 14 3EC CAG H3 SING N N 15 3EC CAE H4 SING N N 16 3EC CAE H5 SING N N 17 3EC CAC H6 SING N N 18 3EC CAC H7 SING N N 19 3EC CAB H8 SING N N 20 3EC CAB H9 SING N N 21 3EC NAA H10 SING N N 22 3EC NAA H11 SING N N 23 # 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 3EC SMILES ACDLabs 12.01 "O=Cc1oc(cc1)CSCCN" 3EC InChI InChI 1.03 "InChI=1S/C8H11NO2S/c9-3-4-12-6-8-2-1-7(5-10)11-8/h1-2,5H,3-4,6,9H2" 3EC InChIKey InChI 1.03 IXLKFYGLYDVEMS-UHFFFAOYSA-N 3EC SMILES_CANONICAL CACTVS 3.385 "NCCSCc1oc(C=O)cc1" 3EC SMILES CACTVS 3.385 "NCCSCc1oc(C=O)cc1" 3EC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(oc1CSCCN)C=O" 3EC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(oc1CSCCN)C=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 3EC "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde" 3EC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(2-azanylethylsulfanylmethyl)furan-2-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3EC "Create component" 2014-08-11 RCSB 3EC "Initial release" 2014-11-12 RCSB #