data_6SO # _chem_comp.id 6SO _chem_comp.name "2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-15 _chem_comp.pdbx_modified_date 2017-08-04 _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 194.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SO _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 5KGG _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 6SO C1 C1 C 0 1 Y N N -22.833 -36.514 1.614 2.502 -0.900 -0.279 C1 6SO 1 6SO C2 C2 C 0 1 Y N N -22.477 -35.179 1.732 1.625 -1.962 -0.332 C2 6SO 2 6SO C3 C3 C 0 1 Y N N -22.106 -34.476 0.592 0.269 -1.754 -0.105 C3 6SO 3 6SO C7 C4 C 0 1 Y N N -21.730 -34.069 -1.630 -1.641 -0.574 0.366 C7 6SO 4 6SO C8 C5 C 0 1 Y N N -21.522 -32.927 -0.910 -1.955 -1.867 0.194 C8 6SO 5 6SO C9 C6 C 0 1 N N N -21.663 -34.234 -3.125 -2.598 0.545 0.689 C9 6SO 6 6SO C10 C7 C 0 1 N N N -23.068 -34.170 -3.693 -3.025 1.241 -0.604 C10 6SO 7 6SO CL CL1 CL 0 0 N N N -23.227 -38.808 0.236 3.171 1.702 0.066 CL 6SO 8 6SO C6 C8 C 0 1 Y N N -22.777 -37.130 0.367 2.047 0.381 0.005 C6 6SO 9 6SO C5 C9 C 0 1 Y N N -22.415 -36.442 -0.777 0.709 0.608 0.239 C5 6SO 10 6SO C4 C10 C 0 1 Y N N -22.090 -35.085 -0.679 -0.193 -0.456 0.178 C4 6SO 11 6SO N2 N1 N 0 1 N N N -23.081 -34.406 -5.159 -3.957 2.332 -0.289 N2 6SO 12 6SO N1 N2 N 0 1 Y N N -21.731 -33.167 0.424 -0.827 -2.588 -0.087 N1 6SO 13 6SO H1 H1 H 0 1 N N N -23.151 -37.071 2.483 3.554 -1.067 -0.457 H1 6SO 14 6SO H2 H2 H 0 1 N N N -22.488 -34.692 2.696 1.991 -2.954 -0.550 H2 6SO 15 6SO H3 H3 H 0 1 N N N -21.235 -31.974 -1.330 -2.951 -2.279 0.268 H3 6SO 16 6SO H4 H4 H 0 1 N N N -21.211 -35.207 -3.369 -3.476 0.139 1.191 H4 6SO 17 6SO H5 H5 H 0 1 N N N -21.053 -33.427 -3.558 -2.106 1.265 1.344 H5 6SO 18 6SO H6 H6 H 0 1 N N N -23.490 -33.175 -3.489 -2.147 1.648 -1.106 H6 6SO 19 6SO H7 H7 H 0 1 N N N -23.685 -34.937 -3.203 -3.516 0.521 -1.259 H7 6SO 20 6SO H8 H8 H 0 1 N N N -22.384 -36.945 -1.732 0.358 1.606 0.456 H8 6SO 21 6SO H9 H9 H 0 1 N N N -24.021 -34.356 -5.497 -4.254 2.808 -1.128 H9 6SO 22 6SO H10 H10 H 0 1 N N N -22.526 -33.709 -5.614 -4.750 1.990 0.234 H10 6SO 23 6SO H12 H12 H 0 1 N N N -21.627 -32.495 1.157 -0.802 -3.544 -0.251 H12 6SO 24 # 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 6SO N2 C10 SING N N 1 6SO C10 C9 SING N N 2 6SO C9 C7 SING N N 3 6SO C7 C8 DOUB Y N 4 6SO C7 C4 SING Y N 5 6SO C8 N1 SING Y N 6 6SO C5 C4 DOUB Y N 7 6SO C5 C6 SING Y N 8 6SO C4 C3 SING Y N 9 6SO CL C6 SING N N 10 6SO C6 C1 DOUB Y N 11 6SO N1 C3 SING Y N 12 6SO C3 C2 DOUB Y N 13 6SO C1 C2 SING Y N 14 6SO C1 H1 SING N N 15 6SO C2 H2 SING N N 16 6SO C8 H3 SING N N 17 6SO C9 H4 SING N N 18 6SO C9 H5 SING N N 19 6SO C10 H6 SING N N 20 6SO C10 H7 SING N N 21 6SO C5 H8 SING N N 22 6SO N2 H9 SING N N 23 6SO N2 H10 SING N N 24 6SO N1 H12 SING N N 25 # 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 6SO InChI InChI 1.03 "InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2" 6SO InChIKey InChI 1.03 FVQKQPVVCKOWLM-UHFFFAOYSA-N 6SO SMILES_CANONICAL CACTVS 3.385 "NCCc1c[nH]c2ccc(Cl)cc12" 6SO SMILES CACTVS 3.385 "NCCc1c[nH]c2ccc(Cl)cc12" 6SO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1Cl)c(c[nH]2)CCN" 6SO SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1Cl)c(c[nH]2)CCN" # 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 6SO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6SO "Create component" 2016-06-15 RCSB 6SO "Initial release" 2017-08-09 RCSB #