data_LL2
#

_chem_comp.id                                   LL2
_chem_comp.name                                 "5-benzyl-1,3-thiazol-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H10 N2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        5-Benzyl-thiazol-2-ylmaine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-07-03
_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                       190.265
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LL2
_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       3DND
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
LL2  C8    C8    C  0  1  Y  N  N   8.910   9.983  3.043  -2.075  -1.146   0.413  C8    LL2   1  
LL2  C11   C11   C  0  1  Y  N  N   9.668   8.991  2.390  -3.149  -1.388  -0.423  C11   LL2   2  
LL2  C13   C13   C  0  1  Y  N  N  10.144   7.873  3.096  -3.802  -0.332  -1.032  C13   LL2   3  
LL2  C12   C12   C  0  1  Y  N  N   9.837   7.805  4.464  -3.380   0.965  -0.806  C12   LL2   4  
LL2  C9    C9    C  0  1  Y  N  N   9.087   8.797  5.139  -2.306   1.206   0.031  C9    LL2   5  
LL2  C5    C5    C  0  1  Y  N  N   8.613   9.908  4.423  -1.653   0.151   0.639  C5    LL2   6  
LL2  C2    C2    C  0  1  N  N  N   7.784  11.015  5.123  -0.482   0.415   1.551  C2    LL2   7  
LL2  C1    C1    C  0  1  Y  N  N   6.295  10.829  4.747   0.792   0.408   0.746  C1    LL2   8  
LL2  S4    S4    S  0  1  Y  N  N   5.885  10.823  3.145   1.804  -0.997   0.422  S4    LL2   9  
LL2  C3    C3    C  0  1  Y  N  N   5.143  10.646  5.471   1.347   1.464   0.151  C3    LL2  10  
LL2  N6    N6    N  0  1  Y  N  N   3.972  10.487  4.748   2.468   1.203  -0.498  N6    LL2  11  
LL2  C7    C7    C  0  1  Y  N  N   4.189  10.552  3.397   2.883  -0.026  -0.480  C7    LL2  12  
LL2  N10   N10   N  0  1  N  N  N   3.297  10.444  2.410   4.032  -0.485  -1.104  N10   LL2  13  
LL2  H8    H8    H  0  1  N  N  N   8.545  10.825  2.473  -1.568  -1.970   0.893  H8    LL2  14  
LL2  H11   H11   H  0  1  N  N  N   9.885   9.091  1.337  -3.478  -2.401  -0.600  H11   LL2  15  
LL2  H13   H13   H  0  1  N  N  N  10.720   7.101  2.608  -4.641  -0.521  -1.686  H13   LL2  16  
LL2  H12   H12   H  0  1  N  N  N  10.190   6.955  5.028  -3.889   1.789  -1.283  H12   LL2  17  
LL2  H9    H9    H  0  1  N  N  N   8.881   8.701  6.195  -1.977   2.220   0.207  H9    LL2  18  
LL2  H2    H2    H  0  1  N  N  N   7.905  10.937  6.214  -0.605   1.387   2.028  H2    LL2  19  
LL2  H2A   H2A   H  0  1  N  N  N   8.132  12.007  4.798  -0.434  -0.362   2.314  H2A   LL2  20  
LL2  H3    H3    H  0  1  N  N  N   5.149  10.627  6.551   0.915   2.453   0.195  H3    LL2  21  
LL2  HN10  HN10  H  0  0  N  N  N   2.375  10.417  2.795   4.274  -1.423  -1.046  HN10  LL2  22  
LL2  HN1A  HN1A  H  0  0  N  N  N   3.380  11.231  1.799   4.595   0.131  -1.598  HN1A  LL2  23  
#   #
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
LL2  C8   C11   DOUB  Y  N   1  
LL2  C8   C5    SING  Y  N   2  
LL2  C11  C13   SING  Y  N   3  
LL2  C13  C12   DOUB  Y  N   4  
LL2  C12  C9    SING  Y  N   5  
LL2  C9   C5    DOUB  Y  N   6  
LL2  C5   C2    SING  N  N   7  
LL2  C2   C1    SING  N  N   8  
LL2  C1   S4    SING  Y  N   9  
LL2  C1   C3    DOUB  Y  N  10  
LL2  S4   C7    SING  Y  N  11  
LL2  C3   N6    SING  Y  N  12  
LL2  N6   C7    DOUB  Y  N  13  
LL2  C7   N10   SING  N  N  14  
LL2  C8   H8    SING  N  N  15  
LL2  C11  H11   SING  N  N  16  
LL2  C13  H13   SING  N  N  17  
LL2  C12  H12   SING  N  N  18  
LL2  C9   H9    SING  N  N  19  
LL2  C2   H2    SING  N  N  20  
LL2  C2   H2A   SING  N  N  21  
LL2  C3   H3    SING  N  N  22  
LL2  N10  HN10  SING  N  N  23  
LL2  N10  HN1A  SING  N  N  24  
#   #
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
LL2  SMILES            ACDLabs               10.04  "n1cc(sc1N)Cc2ccccc2"  
LL2  SMILES_CANONICAL  CACTVS                3.341  "Nc1sc(Cc2ccccc2)cn1"  
LL2  SMILES            CACTVS                3.341  "Nc1sc(Cc2ccccc2)cn1"  
LL2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)Cc2cnc(s2)N"  
LL2  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)Cc2cnc(s2)N"  
LL2  InChI             InChI                 1.03   "InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)"  
LL2  InChIKey          InChI                 1.03   FJIMLXBJUVLMMN-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
LL2  "SYSTEMATIC NAME"  ACDLabs               10.04  "5-benzyl-1,3-thiazol-2-amine"  
LL2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "5-(phenylmethyl)-1,3-thiazol-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LL2  "Create component"      2008-07-03  PDBJ  
LL2  "Modify aromatic_flag"  2011-06-04  RCSB  
LL2  "Modify descriptor"     2011-06-04  RCSB  
LL2  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     LL2
_pdbx_chem_comp_synonyms.name        5-Benzyl-thiazol-2-ylmaine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
