data_L12
#

_chem_comp.id                                   L12
_chem_comp.name                                 "3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H14 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "INHIBITOR OF P38 KINASE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-09-16
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       222.285
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L12
_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       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
L12  C4    C4    C  0  1  Y  N  N   4.198  12.307  29.564  -0.850   0.356  -1.039  C4    L12   1  
L12  C5    C5    C  0  1  N  N  N   2.836  12.905  29.301  -0.542   0.658   0.404  C5    L12   2  
L12  C6    C6    C  0  1  N  N  N   1.875  12.587  30.449  -0.357  -0.652   1.171  C6    L12   3  
L12  C7    C7    C  0  1  Y  N  N   1.504  11.117  30.465  -0.049  -0.350   2.615  C7    L12   4  
L12  C8    C8    C  0  1  Y  N  N   2.035  10.273  31.429  -1.068  -0.225   3.547  C8    L12   5  
L12  C10   C10   C  0  1  Y  N  N   1.699   8.924  31.429  -0.747   0.050   4.863  C10   L12   6  
L12  N12   N12   N  0  1  Y  N  N   0.862   8.412  30.510   0.509   0.196   5.234  N12   L12   7  
L12  C13   C13   C  0  1  Y  N  N   0.329   9.206  29.565   1.503   0.084   4.375  C13   L12   8  
L12  C15   C15   C  0  1  Y  N  N   0.639  10.571  29.519   1.260  -0.197   3.044  C15   L12   9  
L12  C11   C11   C  0  1  Y  N  N   4.795  11.350  28.944  -2.068   0.181  -1.576  C11   L12  10  
L12  C20   C20   C  0  1  Y  N  N   5.607  13.272  31.530   1.514   0.265  -2.194  C20   L12  11  
L12  C21   C21   C  0  1  Y  N  N   5.379  12.413  30.462   0.122   0.205  -2.124  C21   L12  12  
L12  C22   C22   C  0  1  Y  N  N   6.346  11.418  30.042  -0.627  -0.071  -3.282  C22   L12  13  
L12  C24   C24   C  0  1  Y  N  N   7.546  11.346  30.761   0.032  -0.270  -4.490  C24   L12  14  
L12  C26   C26   C  0  1  Y  N  N   7.776  12.217  31.845   1.407  -0.200  -4.538  C26   L12  15  
L12  N11   N11   N  0  1  Y  N  N   5.879  10.696  28.951  -1.955  -0.075  -2.915  N11   L12  16  
L12  C28   C28   C  0  1  Y  N  N   6.813  13.174  32.222   2.143   0.066  -3.391  C28   L12  17  
L12  H5C1  1H5C  H  0  0  N  N  N   2.425  12.581  28.316  -1.366   1.221   0.842  H5C1  L12  18  
L12  H5C2  2H5C  H  0  0  N  N  N   2.897  14.001  29.104   0.372   1.247   0.465  H5C2  L12  19  
L12  H6C1  1H6C  H  0  0  N  N  N   0.970  13.237  30.417  -1.272  -1.241   1.110  H6C1  L12  20  
L12  H6C2  2H6C  H  0  0  N  N  N   2.288  12.916  31.431   0.467  -1.215   0.734  H6C2  L12  21  
L12  H8    H8    H  0  1  N  N  N   2.723  10.671  32.194  -2.099  -0.343   3.249  H8    L12  22  
L12  H10   H10   H  0  1  N  N  N   2.128   8.260  32.199  -1.535   0.149   5.595  H10   L12  23  
L12  H13   H13   H  0  1  N  N  N  -0.360   8.778  28.818   2.520   0.210   4.717  H13   L12  24  
L12  H15   H15   H  0  1  N  N  N   0.200  11.212  28.736   2.078  -0.287   2.346  H15   L12  25  
L12  H11   H11   H  0  1  N  N  N   4.145  10.974  28.136  -2.999   0.235  -1.031  H11   L12  26  
L12  H20   H20   H  0  1  N  N  N   4.849  14.017  31.824   2.093   0.472  -1.306  H20   L12  27  
L12  H24   H24   H  0  1  N  N  N   8.313  10.606  30.478  -0.531  -0.479  -5.387  H24   L12  28  
L12  H26   H26   H  0  1  N  N  N   8.723  12.149  32.406   1.918  -0.355  -5.476  H26   L12  29  
L12  HA    HA    H  0  1  N  N  N   6.259   9.939  28.382  -2.698  -0.235  -3.516  HA    L12  30  
L12  H28   H28   H  0  1  N  N  N   7.015  13.850  33.070   3.220   0.118  -3.446  H28   L12  31  
#   #
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
L12  C4   C5    SING  N  N   1  
L12  C4   C11   DOUB  Y  N   2  
L12  C4   C21   SING  Y  N   3  
L12  C5   C6    SING  N  N   4  
L12  C5   H5C1  SING  N  N   5  
L12  C5   H5C2  SING  N  N   6  
L12  C6   C7    SING  N  N   7  
L12  C6   H6C1  SING  N  N   8  
L12  C6   H6C2  SING  N  N   9  
L12  C7   C8    DOUB  Y  N  10  
L12  C7   C15   SING  Y  N  11  
L12  C8   C10   SING  Y  N  12  
L12  C8   H8    SING  N  N  13  
L12  C10  N12   DOUB  Y  N  14  
L12  C10  H10   SING  N  N  15  
L12  N12  C13   SING  Y  N  16  
L12  C13  C15   DOUB  Y  N  17  
L12  C13  H13   SING  N  N  18  
L12  C15  H15   SING  N  N  19  
L12  C11  N11   SING  Y  N  20  
L12  C11  H11   SING  N  N  21  
L12  C20  C21   DOUB  Y  N  22  
L12  C20  C28   SING  Y  N  23  
L12  C20  H20   SING  N  N  24  
L12  C21  C22   SING  Y  N  25  
L12  C22  C24   DOUB  Y  N  26  
L12  C22  N11   SING  Y  N  27  
L12  C24  C26   SING  Y  N  28  
L12  C24  H24   SING  N  N  29  
L12  C26  C28   DOUB  Y  N  30  
L12  C26  H26   SING  N  N  31  
L12  N11  HA    SING  N  N  32  
L12  C28  H28   SING  N  N  33  
#   #
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
L12  SMILES            ACDLabs               10.04  "n1ccc(cc1)CCc3c2ccccc2nc3"  
L12  SMILES_CANONICAL  CACTVS                3.341  "C(Cc1c[nH]c2ccccc12)c3ccncc3"  
L12  SMILES            CACTVS                3.341  "C(Cc1c[nH]c2ccccc12)c3ccncc3"  
L12  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc2c(c1)c(c[nH]2)CCc3ccncc3"  
L12  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc2c(c1)c(c[nH]2)CCc3ccncc3"  
L12  InChI             InChI                 1.03   "InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2"  
L12  InChIKey          InChI                 1.03   UUEYCHLWAOBOHG-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
L12  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-(2-pyridin-4-ylethyl)-1H-indole"  
L12  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-(2-pyridin-4-ylethyl)-1H-indole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
L12  "Create component"   2004-09-16  EBI   
L12  "Modify descriptor"  2011-06-04  RCSB  
L12  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     L12
_pdbx_chem_comp_synonyms.name        "INHIBITOR OF P38 KINASE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
