data_L07
#

_chem_comp.id                                   L07
_chem_comp.name                                 "2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H13 N3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "CL075; 3M-002"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-01-22
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       243.327
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L07
_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       3W3K
_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
L07  C7   C7   C  0  1  N  N  N  32.955   2.699  -4.697  -4.308   0.330   0.802  C7   C07   1  
L07  C8   C8   C  0  1  N  N  N  33.254   2.059  -3.360  -5.824   0.450   0.634  C8   C07   2  
L07  C12  C12  C  0  1  Y  N  N  27.262  -3.086  -3.588   3.947  -0.337   0.266  C12  C07   3  
L07  C11  C11  C  0  1  Y  N  N  27.844  -4.059  -4.396   4.451   0.930   0.278  C11  C07   4  
L07  C10  C10  C  0  1  Y  N  N  28.951  -3.759  -5.189   3.615   2.034   0.150  C10  C07   5  
L07  C9   C9   C  0  1  Y  N  N  29.509  -2.482  -5.212   2.267   1.877   0.009  C9   C07   6  
L07  N2   N2   N  0  1  Y  N  N  29.491   2.016  -3.633  -1.525  -0.986  -0.305  N2   C07   7  
L07  N1   N1   N  0  1  Y  N  N  27.201  -0.855  -2.766   2.042  -1.770   0.103  N1   C07   8  
L07  N    N    N  0  1  N  N  N  27.057   1.334  -1.912   0.307  -3.305  -0.033  N    C07   9  
L07  C2   C2   C  0  1  Y  N  N  28.963  -1.478  -4.422   1.719   0.590  -0.006  C2   C07  10  
L07  C3   C3   C  0  1  Y  N  N  29.478  -0.190  -4.395   0.285   0.368  -0.154  C3   C07  11  
L07  C4   C4   C  0  1  Y  N  N  28.838   0.821  -3.519  -0.191  -0.941  -0.162  C4   C07  12  
L07  C5   C5   C  0  1  Y  N  N  30.551   1.999  -4.496  -2.155   0.124  -0.411  C5   C07  13  
L07  C6   C6   C  0  1  N  N  N  31.491   3.117  -4.865  -3.648   0.242  -0.576  C6   C07  14  
L07  C1   C1   C  0  1  Y  N  N  27.782  -1.796  -3.559   2.566  -0.537   0.124  C1   C07  15  
L07  C    C    C  0  1  Y  N  N  27.657   0.417  -2.710   0.758  -1.996  -0.023  C    C07  16  
L07  S    S    S  0  1  Y  N  N  30.790   0.436  -5.254  -1.086   1.453  -0.340  S    C07  17  
L07  H1   H1   H  0  1  N  N  N  33.204   1.979  -5.490  -3.931   1.205   1.330  H1   C07  18  
L07  H2   H2   H  0  1  N  N  N  33.586   3.594  -4.803  -4.076  -0.568   1.374  H2   C07  19  
L07  H3   H3   H  0  1  N  N  N  34.319   1.787  -3.313  -6.057   1.348   0.062  H3   C07  20  
L07  H4   H4   H  0  1  N  N  N  33.021   2.770  -2.553  -6.202  -0.426   0.105  H4   C07  21  
L07  H5   H5   H  0  1  N  N  N  32.639   1.155  -3.241  -6.295   0.513   1.615  H5   C07  22  
L07  H6   H6   H  0  1  N  N  N  26.403  -3.334  -2.981   4.610  -1.184   0.362  H6   C07  23  
L07  H7   H7   H  0  1  N  N  N  27.433  -5.058  -4.409   5.515   1.078   0.388  H7   C07  24  
L07  H8   H8   H  0  1  N  N  N  29.387  -4.535  -5.800   4.037   3.028   0.163  H8   C07  25  
L07  H9   H9   H  0  1  N  N  N  30.362  -2.274  -5.841   1.626   2.740  -0.089  H9   C07  26  
L07  H10  H10  H  0  1  N  N  N  26.291   0.908  -1.431   0.939  -4.036   0.052  H10  C07  27  
L07  H11  H11  H  0  1  N  N  N  27.718   1.680  -1.246  -0.640  -3.491  -0.126  H11  C07  28  
L07  H12  H12  H  0  1  N  N  N  31.290   3.982  -4.216  -4.026  -0.634  -1.104  H12  C07  29  
L07  H13  H13  H  0  1  N  N  N  31.318   3.398  -5.914  -3.881   1.140  -1.148  H13  C07  30  
#   #
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
L07  S    C5   SING  Y  N   1  
L07  S    C3   SING  Y  N   2  
L07  C9   C10  DOUB  Y  N   3  
L07  C9   C2   SING  Y  N   4  
L07  C10  C11  SING  Y  N   5  
L07  C6   C7   SING  N  N   6  
L07  C6   C5   SING  N  N   7  
L07  C7   C8   SING  N  N   8  
L07  C5   N2   DOUB  Y  N   9  
L07  C2   C3   DOUB  Y  N  10  
L07  C2   C1   SING  Y  N  11  
L07  C11  C12  DOUB  Y  N  12  
L07  C3   C4   SING  Y  N  13  
L07  N2   C4   SING  Y  N  14  
L07  C12  C1   SING  Y  N  15  
L07  C1   N1   DOUB  Y  N  16  
L07  C4   C    DOUB  Y  N  17  
L07  N1   C    SING  Y  N  18  
L07  C    N    SING  N  N  19  
L07  C7   H1   SING  N  N  20  
L07  C7   H2   SING  N  N  21  
L07  C8   H3   SING  N  N  22  
L07  C8   H4   SING  N  N  23  
L07  C8   H5   SING  N  N  24  
L07  C12  H6   SING  N  N  25  
L07  C11  H7   SING  N  N  26  
L07  C10  H8   SING  N  N  27  
L07  C9   H9   SING  N  N  28  
L07  N    H10  SING  N  N  29  
L07  N    H11  SING  N  N  30  
L07  C6   H12  SING  N  N  31  
L07  C6   H13  SING  N  N  32  
#   #
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
L07  SMILES            ACDLabs               12.01  "n2c1ccccc1c3sc(nc3c2N)CCC"  
L07  InChI             InChI                 1.03   "InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)"  
L07  InChIKey          InChI                 1.03   NFYMGJSUKCDVJR-UHFFFAOYSA-N  
L07  SMILES_CANONICAL  CACTVS                3.370  "CCCc1sc2c3ccccc3nc(N)c2n1"  
L07  SMILES            CACTVS                3.370  "CCCc1sc2c3ccccc3nc(N)c2n1"  
L07  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CCCc1nc2c(s1)c3ccccc3nc2N"  
L07  SMILES            "OpenEye OEToolkits"  1.7.6  "CCCc1nc2c(s1)c3ccccc3nc2N"  
#   #
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
L07  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine"  
L07  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-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
L07  "Create component"  2013-01-22  PDBJ  
L07  "Initial release"   2013-04-03  RCSB  
L07  "Modify synonyms"   2021-03-13  RCSB  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  L07  CL075   PDB  ?  
2  L07  3M-002  PDB  ?  
##
