data_RMA
#

_chem_comp.id                                   RMA
_chem_comp.name                                 "N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YNYLAMINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H15 N"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-01-15
_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                       185.265
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RMA
_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       1S3B
_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
RMA  C13   C13   C  0  1  N  N  N  53.989  151.355  21.836   3.678  -1.998   0.759  C13   RMA   1  
RMA  C12   C12   C  0  1  N  N  N  53.968  151.844  23.037   2.787  -1.235   0.710  C12   RMA   2  
RMA  C11   C11   C  0  1  N  N  N  53.021  152.949  23.526   1.670  -0.277   0.648  C11   RMA   3  
RMA  N10   N10   N  0  1  N  N  N  53.057  153.385  24.742   1.559   0.258  -0.716  N10   RMA   4  
RMA  C10   C10   C  0  1  N  N  N  53.914  152.899  25.576   2.630   1.252  -0.867  C10   RMA   5  
RMA  C9    C9    C  0  1  N  N  R  52.119  154.437  25.138   0.289   0.992  -0.779  C9    RMA   6  
RMA  C1    C1    C  0  1  N  N  N  52.791  155.819  25.121   0.223   2.046   0.347  C1    RMA   7  
RMA  C2    C2    C  0  1  N  N  N  52.462  156.541  26.441  -1.275   2.040   0.719  C2    RMA   8  
RMA  C3    C3    C  0  1  Y  N  N  51.849  155.462  27.272  -1.771   0.659   0.346  C3    RMA   9  
RMA  C8    C8    C  0  1  Y  N  N  51.667  154.307  26.567  -0.872   0.057  -0.517  C8    RMA  10  
RMA  C7    C7    C  0  1  Y  N  N  51.111  153.189  27.158  -1.123  -1.219  -0.990  C7    RMA  11  
RMA  C4    C4    C  0  1  Y  N  N  51.494  155.565  28.601  -2.917  -0.016   0.728  C4    RMA  12  
RMA  C5    C5    C  0  1  Y  N  N  50.938  154.452  29.213  -3.166  -1.289   0.253  C5    RMA  13  
RMA  C6    C6    C  0  1  Y  N  N  50.756  153.275  28.497  -2.267  -1.891  -0.608  C6    RMA  14  
RMA  H13   H13   H  0  1  N  N  N  54.007  150.944  20.827   4.474  -2.681   0.803  H13   RMA  15  
RMA  H111  1H11  H  0  0  N  N  N  51.976  152.624  23.310   1.853   0.540   1.345  H111  RMA  16  
RMA  H112  2H11  H  0  0  N  N  N  53.137  153.825  22.845   0.743  -0.783   0.916  H112  RMA  17  
RMA  H101  1H10  H  0  0  N  N  N  54.933  153.001  25.134   2.589   1.680  -1.869  H101  RMA  18  
RMA  H102  2H10  H  0  0  N  N  N  53.945  153.275  26.625   2.499   2.043  -0.129  H102  RMA  19  
RMA  H103  3H10  H  0  0  N  N  N  53.792  151.791  25.602   3.596   0.771  -0.717  H103  RMA  20  
RMA  H9    H9    H  0  1  N  N  N  51.277  154.335  24.414   0.177   1.471  -1.752  H9    RMA  21  
RMA  H11   1H1   H  0  1  N  N  N  52.511  156.419  24.224   0.834   1.743   1.197  H11   RMA  22  
RMA  H12   2H1   H  0  1  N  N  N  53.888  155.759  24.929   0.527   3.026  -0.021  H12   RMA  23  
RMA  H21   1H2   H  0  1  N  N  N  51.833  157.454  26.327  -1.400   2.211   1.788  H21   RMA  24  
RMA  H22   2H2   H  0  1  N  N  N  53.328  157.059  26.916  -1.809   2.800   0.149  H22   RMA  25  
RMA  H7    H7    H  0  1  N  N  N  50.956  152.261  26.582  -0.421  -1.690  -1.663  H7    RMA  26  
RMA  H4    H4    H  0  1  N  N  N  51.650  156.506  29.156  -3.620   0.453   1.401  H4    RMA  27  
RMA  H5    H5    H  0  1  N  N  N  50.639  154.503  30.274  -4.061  -1.813   0.553  H5    RMA  28  
RMA  H6    H6    H  0  1  N  N  N  50.323  152.394  29.000  -2.459  -2.886  -0.981  H6    RMA  29  
#   #
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
RMA  C13  C12   TRIP  N  N   1  
RMA  C13  H13   SING  N  N   2  
RMA  C12  C11   SING  N  N   3  
RMA  C11  N10   SING  N  N   4  
RMA  C11  H111  SING  N  N   5  
RMA  C11  H112  SING  N  N   6  
RMA  N10  C10   SING  N  N   7  
RMA  N10  C9    SING  N  N   8  
RMA  C10  H101  SING  N  N   9  
RMA  C10  H102  SING  N  N  10  
RMA  C10  H103  SING  N  N  11  
RMA  C9   C1    SING  N  N  12  
RMA  C9   C8    SING  N  N  13  
RMA  C9   H9    SING  N  N  14  
RMA  C1   C2    SING  N  N  15  
RMA  C1   H11   SING  N  N  16  
RMA  C1   H12   SING  N  N  17  
RMA  C2   C3    SING  N  N  18  
RMA  C2   H21   SING  N  N  19  
RMA  C2   H22   SING  N  N  20  
RMA  C3   C8    DOUB  Y  N  21  
RMA  C3   C4    SING  Y  N  22  
RMA  C8   C7    SING  Y  N  23  
RMA  C7   C6    DOUB  Y  N  24  
RMA  C7   H7    SING  N  N  25  
RMA  C4   C5    DOUB  Y  N  26  
RMA  C4   H4    SING  N  N  27  
RMA  C5   C6    SING  Y  N  28  
RMA  C5   H5    SING  N  N  29  
RMA  C6   H6    SING  N  N  30  
#   #
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
RMA  SMILES            ACDLabs               10.04  "C#CCN(C)C2c1ccccc1CC2"  
RMA  SMILES_CANONICAL  CACTVS                3.341  "CN(CC#C)[C@@H]1CCc2ccccc12"  
RMA  SMILES            CACTVS                3.341  "CN(CC#C)[CH]1CCc2ccccc12"  
RMA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CN(CC#C)[C@@H]1CCc2c1cccc2"  
RMA  SMILES            "OpenEye OEToolkits"  1.5.0  "CN(CC#C)C1CCc2c1cccc2"  
RMA  InChI             InChI                 1.03   "InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1"  
RMA  InChIKey          InChI                 1.03   CSVGVHNFFZWQJU-CYBMUJFWSA-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
RMA  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1R)-N-methyl-N-prop-2-yn-1-yl-2,3-dihydro-1H-inden-1-amine"  
RMA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(1R)-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-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
RMA  "Create component"   2004-01-15  RCSB  
RMA  "Modify descriptor"  2011-06-04  RCSB  
RMA  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RMA
_pdbx_chem_comp_synonyms.name        "N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
