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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
SRO "Modify PCM"        2024-09-27 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         ? 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 SRO GLU None "Covalent chemical modification" "Amino-acid side chain" "Any position" NZ CD ? ? 
2 SRO TYR None "Covalent chemical modification" "Amino-acid side chain" "Any position" NZ OH ? ? 
# 
