data_ILV
#

_chem_comp.id                                   ILV
_chem_comp.name                                 "(2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H23 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Indolactam V"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-03-19
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       301.383
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ILV
_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       4YLA
_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
ILV  CG2  C1   C  0  1  N  N  N   -7.361   8.873  -14.607   3.482  -1.197  -0.772  CG2  ILV   1  
ILV  CB   C2   C  0  1  N  N  N   -6.602   9.040  -13.287   2.256  -1.915  -0.205  CB   ILV   2  
ILV  CG1  C3   C  0  1  N  N  N   -5.261   9.699  -13.633   2.667  -2.737   1.019  CG1  ILV   3  
ILV  CA   C4   C  0  1  N  N  S   -6.356   7.686  -12.569   1.196  -0.876   0.207  CA   ILV   4  
ILV  C    C5   C  0  1  N  N  N   -5.619   7.807  -11.362   0.788  -0.089  -1.011  C    ILV   5  
ILV  O    O1   O  0  1  N  N  N   -5.597   8.842  -10.687   0.609  -0.678  -2.072  O    ILV   6  
ILV  NAO  N1   N  0  1  N  N  N   -4.889   6.702  -10.890   0.617   1.251  -0.965  NAO  ILV   7  
ILV  CAQ  C6   C  0  1  N  N  S   -4.892   5.343  -11.502   1.017   2.126   0.157  CAQ  ILV   8  
ILV  CAS  C7   C  0  1  N  N  N   -3.974   4.449  -10.663   2.527   2.124   0.382  CAS  ILV   9  
ILV  OAV  O2   O  0  1  N  N  N   -4.397   4.408   -9.270   3.179   2.697  -0.753  OAV  ILV  10  
ILV  CAJ  C8   C  0  1  N  N  N   -4.586   5.284  -13.062   0.248   1.644   1.404  CAJ  ILV  11  
ILV  CAI  C9   C  0  1  Y  N  N   -5.657   4.635  -13.781  -1.124   1.390   0.833  CAI  ILV  12  
ILV  CAE  C10  C  0  1  Y  N  N   -7.019   4.892  -13.761  -1.660   0.152   0.302  CAE  ILV  13  
ILV  CAH  C11  C  0  1  Y  N  N   -5.480   3.588  -14.597  -2.086   2.326   0.720  CAH  ILV  14  
ILV  NAG  N2   N  0  1  Y  N  N   -6.641   3.184  -15.089  -3.180   1.786   0.100  NAG  ILV  15  
ILV  CAD  C12  C  0  1  Y  N  N   -7.590   3.951  -14.565  -2.947   0.456  -0.176  CAD  ILV  16  
ILV  CAC  C13  C  0  1  Y  N  N   -8.904   3.860  -14.762  -3.706  -0.526  -0.803  CAC  ILV  17  
ILV  CAB  C14  C  0  1  Y  N  N   -9.779   4.749  -14.159  -3.203  -1.801  -0.939  CAB  ILV  18  
ILV  CAA  C15  C  0  1  Y  N  N   -9.219   5.722  -13.340  -1.950  -2.121  -0.443  CAA  ILV  19  
ILV  CAF  C16  C  0  1  Y  N  N   -7.847   5.801  -13.108  -1.174  -1.166   0.200  CAF  ILV  20  
ILV  N    N3   N  0  1  N  N  N   -7.560   6.873  -12.314   0.029  -1.565   0.747  N    ILV  21  
ILV  CAL  C17  C  0  1  N  N  N   -8.585   7.548  -11.505   0.014  -1.717   2.194  CAL  ILV  22  
ILV  H1   H1   H  0  1  N  N  N   -8.336   8.402  -14.413   3.898  -0.535  -0.013  H1   ILV  23  
ILV  H2   H2   H  0  1  N  N  N   -7.516   9.860  -15.068   4.231  -1.933  -1.064  H2   ILV  24  
ILV  H3   H3   H  0  1  N  N  N   -6.776   8.238  -15.288   3.189  -0.612  -1.644  H3   ILV  25  
ILV  H4   H4   H  0  1  N  N  N   -7.172   9.703  -12.620   1.839  -2.578  -0.964  H4   ILV  26  
ILV  H5   H5   H  0  1  N  N  N   -4.674   9.842  -12.714   3.083  -2.075   1.778  H5   ILV  27  
ILV  H6   H6   H  0  1  N  N  N   -4.703   9.053  -14.327   1.793  -3.249   1.423  H6   ILV  28  
ILV  H7   H7   H  0  1  N  N  N   -5.444  10.675  -14.107   3.416  -3.473   0.727  H7   ILV  29  
ILV  H8   H8   H  0  1  N  N  N   -5.734   7.100  -13.262   1.644  -0.232   0.961  H8   ILV  30  
ILV  H9   H9   H  0  1  N  N  N   -4.322   6.839  -10.078   0.205   1.681  -1.755  H9   ILV  31  
ILV  H10  H10  H  0  1  N  N  N   -5.909   4.942  -11.382   0.702   3.161  -0.070  H10  ILV  32  
ILV  H11  H11  H  0  1  N  N  N   -3.996   3.429  -11.073   2.762   2.710   1.270  H11  ILV  33  
ILV  H12  H12  H  0  1  N  N  N   -2.948   4.843  -10.714   2.872   1.099   0.520  H12  ILV  34  
ILV  H13  H13  H  0  1  N  N  N   -3.810   3.847   -8.777   4.142   2.729  -0.679  H13  ILV  35  
ILV  H14  H14  H  0  1  N  N  N   -3.654   4.723  -13.224   0.684   0.775   1.866  H14  ILV  36  
ILV  H15  H15  H  0  1  N  N  N   -4.468   6.309  -13.443   0.192   2.458   2.145  H15  ILV  37  
ILV  H16  H16  H  0  1  N  N  N   -4.525   3.137  -14.822  -1.990   3.348   1.051  H16  ILV  38  
ILV  H17  H17  H  0  1  N  N  N   -6.778   2.436  -15.738  -3.997   2.261  -0.113  H17  ILV  39  
ILV  H18  H18  H  0  1  N  N  N   -9.293   3.082  -15.401  -4.692  -0.292  -1.176  H18  ILV  40  
ILV  H19  H19  H  0  1  N  N  N  -10.846   4.689  -14.318  -3.796  -2.560  -1.429  H19  ILV  41  
ILV  H20  H20  H  0  1  N  N  N   -9.870   6.442  -12.867  -1.568  -3.127  -0.546  H20  ILV  42  
ILV  H21  H21  H  0  1  N  N  N   -8.126   8.379  -10.950   0.038  -0.733   2.662  H21  ILV  43  
ILV  H22  H22  H  0  1  N  N  N   -9.374   7.939  -12.165  -0.893  -2.241   2.494  H22  ILV  44  
ILV  H23  H23  H  0  1  N  N  N   -9.023   6.831  -10.795   0.887  -2.290   2.508  H23  ILV  45  
#   #
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
ILV  NAG  CAH  SING  Y  N   1  
ILV  NAG  CAD  SING  Y  N   2  
ILV  CAC  CAD  DOUB  Y  N   3  
ILV  CAC  CAB  SING  Y  N   4  
ILV  CG2  CB   SING  N  N   5  
ILV  CAH  CAI  DOUB  Y  N   6  
ILV  CAD  CAE  SING  Y  N   7  
ILV  CAB  CAA  DOUB  Y  N   8  
ILV  CAI  CAE  SING  Y  N   9  
ILV  CAI  CAJ  SING  N  N  10  
ILV  CAE  CAF  DOUB  Y  N  11  
ILV  CG1  CB   SING  N  N  12  
ILV  CAA  CAF  SING  Y  N  13  
ILV  CB   CA   SING  N  N  14  
ILV  CAF  N    SING  N  N  15  
ILV  CAJ  CAQ  SING  N  N  16  
ILV  CA   N    SING  N  N  17  
ILV  CA   C    SING  N  N  18  
ILV  N    CAL  SING  N  N  19  
ILV  CAQ  NAO  SING  N  N  20  
ILV  CAQ  CAS  SING  N  N  21  
ILV  C    NAO  SING  N  N  22  
ILV  C    O    DOUB  N  N  23  
ILV  CAS  OAV  SING  N  N  24  
ILV  CG2  H1   SING  N  N  25  
ILV  CG2  H2   SING  N  N  26  
ILV  CG2  H3   SING  N  N  27  
ILV  CB   H4   SING  N  N  28  
ILV  CG1  H5   SING  N  N  29  
ILV  CG1  H6   SING  N  N  30  
ILV  CG1  H7   SING  N  N  31  
ILV  CA   H8   SING  N  N  32  
ILV  NAO  H9   SING  N  N  33  
ILV  CAQ  H10  SING  N  N  34  
ILV  CAS  H11  SING  N  N  35  
ILV  CAS  H12  SING  N  N  36  
ILV  OAV  H13  SING  N  N  37  
ILV  CAJ  H14  SING  N  N  38  
ILV  CAJ  H15  SING  N  N  39  
ILV  CAH  H16  SING  N  N  40  
ILV  NAG  H17  SING  N  N  41  
ILV  CAC  H18  SING  N  N  42  
ILV  CAB  H19  SING  N  N  43  
ILV  CAA  H20  SING  N  N  44  
ILV  CAL  H21  SING  N  N  45  
ILV  CAL  H22  SING  N  N  46  
ILV  CAL  H23  SING  N  N  47  
#   #
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
ILV  SMILES            ACDLabs               12.01  "CC(C1N(c3c2c(CC(NC1=O)CO)cnc2ccc3)C)C"  
ILV  InChI             InChI                 1.03   "InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1"  
ILV  InChIKey          InChI                 1.03   LUZOFMGZMUZSSK-LRDDRELGSA-N  
ILV  SMILES_CANONICAL  CACTVS                3.385  "CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23"  
ILV  SMILES            CACTVS                3.385  "CC(C)[CH]1N(C)c2cccc3[nH]cc(C[CH](CO)NC1=O)c23"  
ILV  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2c(ccc3)N1C)CO"  
ILV  SMILES            "OpenEye OEToolkits"  1.9.2  "CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(ccc3)N1C)CO"  
#
_pdbx_chem_comp_identifier.comp_id          ILV
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ILV  "Create component"  2015-03-19  PDBJ  
ILV  "Modify synonyms"   2015-07-14  PDBJ  
ILV  "Initial release"   2016-03-16  RCSB  
ILV  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ILV
_pdbx_chem_comp_synonyms.name        "Indolactam V"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
