data_SRO # _chem_comp.id SRO _chem_comp.name SEROTONIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(2-AMINOETHYL)-1H-INDOL-5-OL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-11 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 176.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SRO _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 ? _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 SRO OH OH O 0 1 N N N 16.517 -13.477 -4.024 -2.747 2.407 -0.069 OH SRO 1 SRO CZ3 CZ3 C 0 1 Y N N 17.384 -12.477 -4.338 -2.163 1.180 -0.014 CZ3 SRO 2 SRO CH2 CH2 C 0 1 Y N N 16.974 -11.172 -4.064 -2.936 0.056 0.269 CH2 SRO 3 SRO CZ2 CZ2 C 0 1 Y N N 17.817 -10.121 -4.362 -2.361 -1.193 0.329 CZ2 SRO 4 SRO CE2 CE2 C 0 1 Y N N 19.043 -10.436 -4.917 -0.996 -1.342 0.104 CE2 SRO 5 SRO NE1 NE1 N 0 1 Y N N 20.077 -9.688 -5.347 -0.152 -2.432 0.094 NE1 SRO 6 SRO CD1 CD1 C 0 1 Y N N 21.037 -10.508 -5.836 1.125 -2.028 -0.186 CD1 SRO 7 SRO CG CG C 0 1 Y N N 20.621 -11.828 -5.725 1.156 -0.698 -0.364 CG SRO 8 SRO CD2 CD2 C 0 1 Y N N 19.350 -11.766 -5.156 -0.213 -0.209 -0.182 CD2 SRO 9 SRO CE3 CE3 C 0 1 Y N N 18.547 -12.739 -4.865 -0.808 1.053 -0.245 CE3 SRO 10 SRO CB CB C 0 1 N N N 21.442 -13.029 -6.167 2.369 0.135 -0.687 CB SRO 11 SRO CA CA C 0 1 N N N 22.937 -12.666 -6.115 2.958 0.702 0.606 CA SRO 12 SRO NZ NZ N 0 1 N N N 23.769 -13.828 -6.409 4.141 1.514 0.290 NZ SRO 13 SRO HOH HOH H 0 1 N N N 16.315 -13.978 -4.805 -3.074 2.648 -0.947 HOH SRO 14 SRO HH2 HH2 H 0 1 N N N 16.006 -10.986 -3.623 -3.996 0.166 0.445 HH2 SRO 15 SRO HZ2 HZ2 H 0 1 N N N 17.531 -9.097 -4.170 -2.969 -2.058 0.550 HZ2 SRO 16 SRO HNE1 HNE1 H 0 0 N N N 20.128 -8.690 -5.311 -0.422 -3.348 0.262 HNE1 SRO 17 SRO HD1 HD1 H 0 1 N N N 21.981 -10.185 -6.249 1.982 -2.683 -0.254 HD1 SRO 18 SRO HE3 HE3 H 0 1 N N N 18.839 -13.761 -5.058 -0.211 1.924 -0.469 HE3 SRO 19 SRO HB1 1HB H 0 1 N N N 21.245 -13.877 -5.495 3.114 -0.486 -1.185 HB1 SRO 20 SRO HB2 2HB H 0 1 N N N 21.165 -13.308 -7.194 2.082 0.955 -1.346 HB2 SRO 21 SRO HA1 1HA H 0 1 N N N 23.141 -11.883 -6.860 2.213 1.323 1.103 HA1 SRO 22 SRO HA2 2HA H 0 1 N N N 23.177 -12.310 -5.102 3.246 -0.118 1.264 HA2 SRO 23 SRO HNZ1 1HNZ H 0 0 N N N 23.959 -13.863 -7.390 3.914 2.243 -0.370 HNZ1 SRO 24 SRO HNZ2 2HNZ H 0 0 N N N 24.630 -13.758 -5.905 4.549 1.900 1.128 HNZ2 SRO 25 # # 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 SRO OH CZ3 SING N N 1 SRO OH HOH SING N N 2 SRO CZ3 CE3 DOUB Y N 3 SRO CZ3 CH2 SING Y N 4 SRO CH2 CZ2 DOUB Y N 5 SRO CH2 HH2 SING N N 6 SRO CZ2 CE2 SING Y N 7 SRO CZ2 HZ2 SING N N 8 SRO CE2 NE1 SING Y N 9 SRO CE2 CD2 DOUB Y N 10 SRO NE1 CD1 SING Y N 11 SRO NE1 HNE1 SING N N 12 SRO CD1 CG DOUB Y N 13 SRO CD1 HD1 SING N N 14 SRO CG CB SING N N 15 SRO CG CD2 SING Y N 16 SRO CD2 CE3 SING Y N 17 SRO CE3 HE3 SING N N 18 SRO CB CA SING N N 19 SRO CB HB1 SING N N 20 SRO CB HB2 SING N N 21 SRO CA NZ SING N N 22 SRO CA HA1 SING N N 23 SRO CA HA2 SING N N 24 SRO NZ HNZ1 SING N N 25 SRO NZ HNZ2 SING N N 26 # # 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 SRO SMILES ACDLabs 10.04 "Oc1cc2c(cc1)ncc2CCN" SRO SMILES_CANONICAL CACTVS 3.341 "NCCc1c[nH]c2ccc(O)cc12" SRO SMILES CACTVS 3.341 "NCCc1c[nH]c2ccc(O)cc12" SRO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)c(c[nH]2)CCN" SRO SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)c(c[nH]2)CCN" SRO InChI InChI 1.03 "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" SRO InChIKey InChI 1.03 QZAYGJVTTNCVMB-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 SRO "SYSTEMATIC NAME" ACDLabs 10.04 "3-(2-aminoethyl)-1H-indol-5-ol" SRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2-aminoethyl)-1H-indol-5-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SRO "Create component" 2007-07-11 RCSB SRO "Modify descriptor" 2011-06-04 RCSB SRO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SRO _pdbx_chem_comp_synonyms.name "3-(2-AMINOETHYL)-1H-INDOL-5-OL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##