data_K6P
#

_chem_comp.id                                   K6P
_chem_comp.name                                 "N-[3-(tert-butylamino)propyl]-3-iodobenzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H21 I N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-01
_chem_comp.pdbx_modified_date                   2019-11-22
_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                       360.234
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K6P
_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       6MXX
_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
K6P  N1   N1   N  0  1  N  N  N   9.900  33.086  26.742   1.692   0.317   0.003  N1   K6P   1  
K6P  C4   C1   C  0  1  Y  N  N   9.973  28.738  26.681  -3.153   0.541   0.001  C4   K6P   2  
K6P  C5   C2   C  0  1  Y  N  N  10.147  30.115  26.687  -1.984  -0.194   0.007  C5   K6P   3  
K6P  C6   C3   C  0  1  Y  N  N   9.685  30.875  27.757  -0.752   0.461   0.003  C6   K6P   4  
K6P  C7   C4   C  0  1  N  N  N   9.838  32.368  27.867   0.504  -0.319   0.007  C7   K6P   5  
K6P  C8   C5   C  0  1  N  N  N   8.808  33.100  25.779   2.937  -0.457   0.002  C8   K6P   6  
K6P  C10  C6   C  0  1  N  N  N   9.895  33.560  23.490   5.431  -0.308  -0.004  C10  K6P   7  
K6P  C13  C7   C  0  1  N  N  N   9.682  31.447  21.138   7.918  -1.015  -1.258  C13  K6P   8  
K6P  C1   C8   C  0  1  Y  N  N   9.033  30.237  28.806  -0.710   1.857  -0.006  C1   K6P   9  
K6P  C11  C9   C  0  1  N  N  N  10.672  31.474  22.300   7.845  -0.133  -0.011  C11  K6P  10  
K6P  C12  C10  C  0  1  N  N  N  11.033  30.044  22.696   7.924  -1.010   1.240  C12  K6P  11  
K6P  C14  C11  C  0  1  N  N  N  11.932  32.238  21.893   9.014   0.855  -0.015  C14  K6P  12  
K6P  C2   C12  C  0  1  Y  N  N   8.852  28.864  28.787  -1.885   2.579  -0.011  C2   K6P  13  
K6P  C3   C13  C  0  1  Y  N  N   9.317  28.106  27.729  -3.104   1.924  -0.007  C3   K6P  14  
K6P  C9   C14  C  0  1  N  N  N   9.020  34.074  24.631   4.131   0.499  -0.003  C9   K6P  15  
K6P  I1   I1   I  0  1  N  N  N  10.666  27.577  25.071  -5.004  -0.440  -0.001  I1   K6P  16  
K6P  N2   N2   N  0  1  N  N  N  10.010  32.101  23.469   6.578   0.609  -0.009  N2   K6P  17  
K6P  O1   O1   O  0  1  N  N  N   9.889  32.903  28.973   0.464  -1.534   0.015  O1   K6P  18  
K6P  H5   H1   H  0  1  N  N  N  10.719  33.629  26.556   1.724   1.286  -0.002  H5   K6P  19  
K6P  H4   H2   H  0  1  N  N  N  10.643  30.598  25.858  -2.024  -1.273   0.014  H4   K6P  20  
K6P  H7   H3   H  0  1  N  N  N   7.884  33.379  26.306   2.976  -1.083   0.893  H7   K6P  21  
K6P  H6   H4   H  0  1  N  N  N   8.700  32.088  25.361   2.972  -1.087  -0.887  H6   K6P  22  
K6P  H11  H5   H  0  1  N  N  N  10.902  33.989  23.600   5.470  -0.935   0.887  H11  K6P  23  
K6P  H10  H6   H  0  1  N  N  N   9.457  33.891  22.537   5.466  -0.938  -0.893  H10  K6P  24  
K6P  H16  H7   H  0  1  N  N  N   8.779  30.896  21.438   7.086  -1.718  -1.255  H16  K6P  25  
K6P  H17  H8   H  0  1  N  N  N   9.409  32.477  20.865   7.862  -0.390  -2.149  H17  K6P  26  
K6P  H18  H9   H  0  1  N  N  N  10.145  30.949  20.274   8.859  -1.566  -1.260  H18  K6P  27  
K6P  H1   H10  H  0  1  N  N  N   8.665  30.815  29.641   0.241   2.369  -0.009  H1   K6P  28  
K6P  H13  H11  H  0  1  N  N  N  11.746  30.064  23.533   8.865  -1.561   1.239  H13  K6P  29  
K6P  H14  H12  H  0  1  N  N  N  10.123  29.508  23.003   7.872  -0.382   2.129  H14  K6P  30  
K6P  H15  H13  H  0  1  N  N  N  11.490  29.530  21.837   7.092  -1.714   1.243  H15  K6P  31  
K6P  H19  H14  H  0  1  N  N  N  12.640  32.253  22.735   8.958   1.480  -0.906  H19  K6P  32  
K6P  H20  H15  H  0  1  N  N  N  12.399  31.741  21.030   8.962   1.484   0.874  H20  K6P  33  
K6P  H21  H16  H  0  1  N  N  N  11.663  33.270  21.621   9.955   0.304  -0.017  H21  K6P  34  
K6P  H2   H17  H  0  1  N  N  N   8.342  28.381  29.607  -1.854   3.659  -0.018  H2   K6P  35  
K6P  H3   H18  H  0  1  N  N  N   9.172  27.036  27.718  -4.021   2.495  -0.011  H3   K6P  36  
K6P  H9   H19  H  0  1  N  N  N   9.491  34.981  25.038   4.092   1.126  -0.894  H9   K6P  37  
K6P  H8   H20  H  0  1  N  N  N   8.034  34.328  24.215   4.096   1.129   0.886  H8   K6P  38  
K6P  H12  H21  H  0  1  N  N  N   9.083  31.728  23.522   6.533   1.247   0.771  H12  K6P  39  
#   #
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
K6P  C13  C11  SING  N  N   1  
K6P  C14  C11  SING  N  N   2  
K6P  C11  C12  SING  N  N   3  
K6P  C11  N2   SING  N  N   4  
K6P  N2   C10  SING  N  N   5  
K6P  C10  C9   SING  N  N   6  
K6P  C9   C8   SING  N  N   7  
K6P  I1   C4   SING  N  N   8  
K6P  C8   N1   SING  N  N   9  
K6P  C4   C5   DOUB  Y  N  10  
K6P  C4   C3   SING  Y  N  11  
K6P  C5   C6   SING  Y  N  12  
K6P  N1   C7   SING  N  N  13  
K6P  C3   C2   DOUB  Y  N  14  
K6P  C6   C7   SING  N  N  15  
K6P  C6   C1   DOUB  Y  N  16  
K6P  C7   O1   DOUB  N  N  17  
K6P  C2   C1   SING  Y  N  18  
K6P  N1   H5   SING  N  N  19  
K6P  C5   H4   SING  N  N  20  
K6P  C8   H7   SING  N  N  21  
K6P  C8   H6   SING  N  N  22  
K6P  C10  H11  SING  N  N  23  
K6P  C10  H10  SING  N  N  24  
K6P  C13  H16  SING  N  N  25  
K6P  C13  H17  SING  N  N  26  
K6P  C13  H18  SING  N  N  27  
K6P  C1   H1   SING  N  N  28  
K6P  C12  H13  SING  N  N  29  
K6P  C12  H14  SING  N  N  30  
K6P  C12  H15  SING  N  N  31  
K6P  C14  H19  SING  N  N  32  
K6P  C14  H20  SING  N  N  33  
K6P  C14  H21  SING  N  N  34  
K6P  C2   H2   SING  N  N  35  
K6P  C3   H3   SING  N  N  36  
K6P  C9   H9   SING  N  N  37  
K6P  C9   H8   SING  N  N  38  
K6P  N2   H12  SING  N  N  39  
#   #
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
K6P  SMILES            ACDLabs               12.01  "N(C(c1cc(ccc1)I)=O)CCCNC(C)(C)C"  
K6P  InChI             InChI                 1.03   "InChI=1S/C14H21IN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)"  
K6P  InChIKey          InChI                 1.03   YKQSWTFGSUNNEI-UHFFFAOYSA-N  
K6P  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)NCCCNC(=O)c1cccc(I)c1"  
K6P  SMILES            CACTVS                3.385  "CC(C)(C)NCCCNC(=O)c1cccc(I)c1"  
K6P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C)NCCCNC(=O)c1cccc(c1)I"  
K6P  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C)NCCCNC(=O)c1cccc(c1)I"  
#   #
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
K6P  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[3-(tert-butylamino)propyl]-3-iodobenzamide"  
K6P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[3-(~{tert}-butylamino)propyl]-3-iodanyl-benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
K6P  "Create component"  2018-11-01  RCSB  
K6P  "Initial release"   2019-11-27  RCSB  
##
