data_3IB
# 
_chem_comp.id                                    3IB 
_chem_comp.name                                  "3-INDOLEBUTYRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        203.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3IB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2AY6 
_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 
3IB N1   N1   N 0 1 Y N N 100.404 42.331 10.814 1.900  0.477  -2.373 N1   3IB 1  
3IB C2   C2   C 0 1 Y N N 100.953 43.476 10.290 2.077  -0.032 -1.116 C2   3IB 2  
3IB C3   C3   C 0 1 Y N N 100.587 44.562 11.039 0.917  -0.522 -0.652 C3   3IB 3  
3IB C4   C4   C 0 1 Y N N 99.094  44.658 13.167 -1.447 -0.595 -1.809 C4   3IB 4  
3IB C5   C5   C 0 1 Y N N 98.369  43.855 14.022 -2.120 -0.259 -2.950 C5   3IB 5  
3IB C6   C6   C 0 1 Y N N 98.295  42.464 13.831 -1.460 0.365  -4.000 C6   3IB 6  
3IB C7   C7   C 0 1 Y N N 98.937  41.850 12.787 -0.117 0.657  -3.911 C7   3IB 7  
3IB C8   C8   C 0 1 Y N N 99.670  42.660 11.923 0.587  0.324  -2.759 C8   3IB 8  
3IB C9   C9   C 0 1 Y N N 99.762  44.059 12.092 -0.084 -0.314 -1.700 C9   3IB 9  
3IB C10  C10  C 0 1 N N N 100.980 45.994 10.812 0.689  -1.170 0.689  C10  3IB 10 
3IB C11  C11  C 0 1 N N N 102.489 46.226 10.796 0.295  -0.101 1.710  C11  3IB 11 
3IB C12  C12  C 0 1 N N N 103.129 46.035 12.173 0.064  -0.758 3.073  C12  3IB 12 
3IB C13  C13  C 0 1 N N N 102.780 47.143 13.155 -0.324 0.293  4.079  C13  3IB 13 
3IB O1   O1   O 0 1 N N N 103.007 46.967 14.371 -0.577 -0.054 5.350  O1   3IB 14 
3IB O2   O2   O 0 1 N N N 102.267 48.195 12.722 -0.407 1.450  3.741  O2   3IB 15 
3IB HN1  HN1  H 0 1 N N N 100.522 41.389 10.440 2.595  0.885  -2.912 HN1  3IB 16 
3IB H2   H2   H 0 1 N N N 101.596 43.517 9.395  3.013  -0.039 -0.576 H2   3IB 17 
3IB H4   H4   H 0 1 N N N 99.138  45.746 13.337 -1.967 -1.080 -0.997 H4   3IB 18 
3IB H5   H5   H 0 1 N N N 97.843  44.330 14.867 -3.174 -0.481 -3.036 H5   3IB 19 
3IB H6   H6   H 0 1 N N N 97.713  41.832 14.523 -2.006 0.625  -4.895 H6   3IB 20 
3IB H7   H7   H 0 1 N N N 98.867  40.757 12.649 0.387  1.144  -4.732 H7   3IB 21 
3IB H101 1H10 H 0 0 N N N 100.513 46.385 9.878  1.605  -1.663 1.014  H101 3IB 22 
3IB H102 2H10 H 0 0 N N N 100.488 46.658 11.560 -0.110 -1.906 0.606  H102 3IB 23 
3IB H111 1H11 H 0 0 N N N 102.984 45.583 10.031 -0.620 0.391  1.385  H111 3IB 24 
3IB H112 2H11 H 0 0 N N N 102.735 47.228 10.375 1.094  0.634  1.793  H112 3IB 25 
3IB H121 1H12 H 0 0 N N N 102.871 45.035 12.594 0.980  -1.252 3.398  H121 3IB 26 
3IB H122 2H12 H 0 0 N N N 104.234 45.917 12.083 -0.735 -1.495 2.990  H122 3IB 27 
3IB HO1  HO1  H 0 1 N N N 102.789 47.659 14.984 -0.826 0.620  5.996  HO1  3IB 28 
# 
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 
3IB N1  C2   SING Y N 1  
3IB N1  C8   SING Y N 2  
3IB N1  HN1  SING N N 3  
3IB C2  C3   DOUB Y N 4  
3IB C2  H2   SING N N 5  
3IB C3  C9   SING Y N 6  
3IB C3  C10  SING N N 7  
3IB C4  C5   DOUB Y N 8  
3IB C4  C9   SING Y N 9  
3IB C4  H4   SING N N 10 
3IB C5  C6   SING Y N 11 
3IB C5  H5   SING N N 12 
3IB C6  C7   DOUB Y N 13 
3IB C6  H6   SING N N 14 
3IB C7  C8   SING Y N 15 
3IB C7  H7   SING N N 16 
3IB C8  C9   DOUB Y N 17 
3IB C10 C11  SING N N 18 
3IB C10 H101 SING N N 19 
3IB C10 H102 SING N N 20 
3IB C11 C12  SING N N 21 
3IB C11 H111 SING N N 22 
3IB C11 H112 SING N N 23 
3IB C12 C13  SING N N 24 
3IB C12 H121 SING N N 25 
3IB C12 H122 SING N N 26 
3IB C13 O1   SING N N 27 
3IB C13 O2   DOUB N N 28 
3IB O1  HO1  SING N N 29 
# 
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 
3IB SMILES           ACDLabs              10.04 O=C(O)CCCc2c1ccccc1nc2                                                                              
3IB InChI            InChI                1.02b InChI=1/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/f/h14H 
3IB InChIKey         InChI                1.02b JTEDVYBZBROSJT-YHMJCDSICQ                                                                           
3IB SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCc1c[nH]c2ccccc12                                                                           
3IB SMILES           CACTVS               3.341 OC(=O)CCCc1c[nH]c2ccccc12                                                                           
3IB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CCCC(=O)O                                                                       
3IB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CCCC(=O)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 
3IB "SYSTEMATIC NAME" ACDLabs              10.04 "4-(1H-indol-3-yl)butanoic acid" 
3IB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(1H-indol-3-yl)butanoic acid" 
# 
