data_RNH
#

_chem_comp.id                                   RNH
_chem_comp.name                                 "(2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H32 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        N-heptylpantothenamide
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-07-05
_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                       316.436
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RNH
_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       3SMS
_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
RNH  CAA   CAA   C  0  1  N  N  N  36.025   8.325  -16.573   8.321   0.125  -0.282  CAA   RNH   1  
RNH  CAB   CAB   C  0  1  N  N  N  33.517  14.929   -5.343  -4.420   1.765   0.951  CAB   RNH   2  
RNH  CAC   CAC   C  0  1  N  N  N  31.637  15.186   -6.957  -6.872   1.305   0.816  CAC   RNH   3  
RNH  OAD   OAD   O  0  1  N  N  N  34.641  10.524  -10.285   0.927  -1.425  -0.960  OAD   RNH   4  
RNH  OAE   OAE   O  0  1  N  N  N  33.732  12.126   -6.587  -3.949  -1.928  -0.688  OAE   RNH   5  
RNH  OAG   OAG   O  0  1  N  N  N  30.382  12.853   -5.621  -6.312  -1.411   0.299  OAG   RNH   6  
RNH  CAJ   CAJ   C  0  1  N  N  N  34.861   9.014  -15.841   7.011   0.542   0.389  CAJ   RNH   7  
RNH  CAK   CAK   C  0  1  N  N  N  35.349   9.922  -14.701   5.842  -0.190  -0.275  CAK   RNH   8  
RNH  CAL   CAL   C  0  1  N  N  N  34.186  10.681  -13.977   4.532   0.227   0.397  CAL   RNH   9  
RNH  CAM   CAM   C  0  1  N  N  N  33.547   9.821  -12.861   3.364  -0.505  -0.268  CAM   RNH  10  
RNH  CAN   CAN   C  0  1  N  N  N  32.206  10.840   -8.526  -1.519  -0.948  -0.051  CAN   RNH  11  
RNH  CAO   CAO   C  0  1  N  N  N  32.674  11.722   -9.669  -0.350  -0.217   0.614  CAO   RNH  12  
RNH  CAP   CAP   C  0  1  N  N  N  31.164  15.292   -4.511  -5.424   0.961  -1.191  CAP   RNH  13  
RNH  NAQ   NAQ   N  0  1  N  N  N  32.910  10.637  -11.800   2.109  -0.106   0.375  NAQ   RNH  14  
RNH  NAR   NAR   N  0  1  N  N  N  31.688  11.706   -7.479  -2.773  -0.549   0.592  NAR   RNH  15  
RNH  OAS   OAS   O  0  1  N  N  N  31.226  14.596   -3.189  -5.655   2.313  -1.590  OAS   RNH  16  
RNH  CAT   CAT   C  0  1  N  N  N  33.517  10.912  -10.631   0.940  -0.627  -0.047  CAT   RNH  17  
RNH  CAU   CAU   C  0  1  N  N  N  32.508  12.285   -6.593  -3.942  -1.070   0.169  CAU   RNH  18  
RNH  CAV   CAV   C  0  1  N  N  R  31.799  13.104   -5.514  -5.241  -0.587   0.762  CAV   RNH  19  
RNH  CAW   CAW   C  0  1  N  N  N  32.043  14.621   -5.596  -5.489   0.861   0.335  CAW   RNH  20  
RNH  CAY   CAY   C  0  1  N  N  N  35.512   7.483  -17.751   9.489   0.857   0.382  CAY   RNH  21  
RNH  CAZ   CAZ   C  0  1  N  N  N  36.683   6.976  -18.621  10.799   0.440  -0.289  CAZ   RNH  22  
RNH  HAA   HAA   H  0  1  N  N  N  36.712   9.094  -16.955   8.458  -0.951  -0.175  HAA   RNH  23  
RNH  HAAA  HAAA  H  0  0  N  N  N  36.553   7.668  -15.866   8.285   0.384  -1.340  HAAA  RNH  24  
RNH  HAB   HAB   H  0  1  N  N  N  33.814  14.524   -4.364  -4.389   1.609   2.029  HAB   RNH  25  
RNH  HABA  HABA  H  0  0  N  N  N  34.129  14.467   -6.132  -3.447   1.523   0.521  HABA  RNH  26  
RNH  HABB  HABB  H  0  0  N  N  N  33.670  16.018   -5.351  -4.660   2.808   0.741  HABB  RNH  27  
RNH  HAC   HAC   H  0  1  N  N  N  30.575  14.967   -7.144  -7.073   2.316   0.460  HAC   RNH  28  
RNH  HACA  HACA  H  0  0  N  N  N  31.793  16.275   -6.963  -7.628   0.624   0.426  HACA  RNH  29  
RNH  HACB  HACB  H  0  0  N  N  N  32.251  14.723   -7.744  -6.898   1.292   1.906  HACB  RNH  30  
RNH  HOAG  HOAG  H  0  0  N  N  N  29.920  13.353   -4.958  -6.420  -1.412  -0.663  HOAG  RNH  31  
RNH  HAJ   HAJ   H  0  1  N  N  N  34.306   9.628  -16.565   7.047   0.283   1.448  HAJ   RNH  32  
RNH  HAJA  HAJA  H  0  0  N  N  N  34.206   8.239  -15.416   6.873   1.618   0.283  HAJA  RNH  33  
RNH  HAK   HAK   H  0  1  N  N  N  35.866   9.296  -13.959   5.806   0.069  -1.333  HAK   RNH  34  
RNH  HAKA  HAKA  H  0  0  N  N  N  36.036  10.669  -15.125   5.979  -1.266  -0.168  HAKA  RNH  35  
RNH  HAL   HAL   H  0  1  N  N  N  34.590  11.600  -13.527   4.568  -0.032   1.455  HAL   RNH  36  
RNH  HALA  HALA  H  0  0  N  N  N  33.412  10.930  -14.718   4.395   1.303   0.290  HALA  RNH  37  
RNH  HAM   HAM   H  0  1  N  N  N  32.777   9.180  -13.315   3.328  -0.246  -1.326  HAM   RNH  38  
RNH  HAMA  HAMA  H  0  0  N  N  N  34.336   9.209  -12.400   3.501  -1.581  -0.161  HAMA  RNH  39  
RNH  HAN   HAN   H  0  1  N  N  N  31.417  10.158   -8.875  -1.555  -0.690  -1.109  HAN   RNH  40  
RNH  HANA  HANA  H  0  0  N  N  N  33.047  10.245   -8.141  -1.382  -2.024   0.056  HANA  RNH  41  
RNH  HAO   HAO   H  0  1  N  N  N  31.799  12.124  -10.201  -0.488   0.859   0.507  HAO   RNH  42  
RNH  HAOA  HAOA  H  0  0  N  N  N  33.275  12.551   -9.267  -0.315  -0.475   1.672  HAOA  RNH  43  
RNH  HAP   HAP   H  0  1  N  N  N  30.120  15.280   -4.858  -6.186   0.317  -1.630  HAP   RNH  44  
RNH  HAPA  HAPA  H  0  0  N  N  N  31.516  16.325   -4.373  -4.439   0.644  -1.534  HAPA  RNH  45  
RNH  HNAQ  HNAQ  H  0  0  N  N  N  31.991  10.998  -11.960   2.120   0.533   1.105  HNAQ  RNH  46  
RNH  HNAR  HNAR  H  0  0  N  N  N  30.704  11.872   -7.420  -2.763   0.089   1.322  HNAR  RNH  47  
RNH  HOAS  HOAS  H  0  0  N  N  N  30.670  15.049   -2.566  -5.629   2.451  -2.547  HOAS  RNH  48  
RNH  HAV   HAV   H  0  1  N  N  N  32.216  12.784   -4.548  -5.186  -0.640   1.850  HAV   RNH  49  
RNH  HAY   HAY   H  0  1  N  N  N  34.958   6.618  -17.357   9.352   1.933   0.275  HAY   RNH  50  
RNH  HAYA  HAYA  H  0  0  N  N  N  34.848   8.103  -18.371   9.525   0.598   1.441  HAYA  RNH  51  
RNH  HAZ   HAZ   H  0  1  N  N  N  36.288   6.377  -19.455  10.936  -0.636  -0.182  HAZ   RNH  52  
RNH  HAZA  HAZA  H  0  0  N  N  N  37.243   7.835  -19.019  10.764   0.699  -1.347  HAZA  RNH  53  
RNH  HAZB  HAZB  H  0  0  N  N  N  37.352   6.354  -18.008  11.632   0.961   0.184  HAZB  RNH  54  
#   #
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
RNH  CAA  CAJ   SING  N  N   1  
RNH  CAA  CAY   SING  N  N   2  
RNH  CAB  CAW   SING  N  N   3  
RNH  CAC  CAW   SING  N  N   4  
RNH  OAD  CAT   DOUB  N  N   5  
RNH  OAE  CAU   DOUB  N  N   6  
RNH  OAG  CAV   SING  N  N   7  
RNH  CAJ  CAK   SING  N  N   8  
RNH  CAK  CAL   SING  N  N   9  
RNH  CAL  CAM   SING  N  N  10  
RNH  CAM  NAQ   SING  N  N  11  
RNH  CAN  CAO   SING  N  N  12  
RNH  CAN  NAR   SING  N  N  13  
RNH  CAO  CAT   SING  N  N  14  
RNH  CAP  OAS   SING  N  N  15  
RNH  CAP  CAW   SING  N  N  16  
RNH  NAQ  CAT   SING  N  N  17  
RNH  NAR  CAU   SING  N  N  18  
RNH  CAU  CAV   SING  N  N  19  
RNH  CAV  CAW   SING  N  N  20  
RNH  CAY  CAZ   SING  N  N  21  
RNH  CAA  HAA   SING  N  N  22  
RNH  CAA  HAAA  SING  N  N  23  
RNH  CAB  HAB   SING  N  N  24  
RNH  CAB  HABA  SING  N  N  25  
RNH  CAB  HABB  SING  N  N  26  
RNH  CAC  HAC   SING  N  N  27  
RNH  CAC  HACA  SING  N  N  28  
RNH  CAC  HACB  SING  N  N  29  
RNH  OAG  HOAG  SING  N  N  30  
RNH  CAJ  HAJ   SING  N  N  31  
RNH  CAJ  HAJA  SING  N  N  32  
RNH  CAK  HAK   SING  N  N  33  
RNH  CAK  HAKA  SING  N  N  34  
RNH  CAL  HAL   SING  N  N  35  
RNH  CAL  HALA  SING  N  N  36  
RNH  CAM  HAM   SING  N  N  37  
RNH  CAM  HAMA  SING  N  N  38  
RNH  CAN  HAN   SING  N  N  39  
RNH  CAN  HANA  SING  N  N  40  
RNH  CAO  HAO   SING  N  N  41  
RNH  CAO  HAOA  SING  N  N  42  
RNH  CAP  HAP   SING  N  N  43  
RNH  CAP  HAPA  SING  N  N  44  
RNH  NAQ  HNAQ  SING  N  N  45  
RNH  NAR  HNAR  SING  N  N  46  
RNH  OAS  HOAS  SING  N  N  47  
RNH  CAV  HAV   SING  N  N  48  
RNH  CAY  HAY   SING  N  N  49  
RNH  CAY  HAYA  SING  N  N  50  
RNH  CAZ  HAZ   SING  N  N  51  
RNH  CAZ  HAZA  SING  N  N  52  
RNH  CAZ  HAZB  SING  N  N  53  
#   #
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
RNH  SMILES            ACDLabs               12.01  "O=C(NCCC(=O)NCCCCCCC)C(O)C(C)(C)CO"  
RNH  InChI             InChI                 1.03   "InChI=1S/C16H32N2O4/c1-4-5-6-7-8-10-17-13(20)9-11-18-15(22)14(21)16(2,3)12-19/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22)/t14-/m0/s1"  
RNH  InChIKey          InChI                 1.03   HHAVGBXLGVYXFF-AWEZNQCLSA-N  
RNH  SMILES_CANONICAL  CACTVS                3.370  "CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO"  
RNH  SMILES            CACTVS                3.370  "CCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO"  
RNH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "CCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O"  
RNH  SMILES            "OpenEye OEToolkits"  1.7.2  "CCCCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O"  
#   #
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
RNH  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide"  
RNH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "(2R)-N-[3-(heptylamino)-3-oxidanylidene-propyl]-3,3-dimethyl-2,4-bis(oxidanyl)butanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RNH  "Create component"  2011-07-05  RCSB  
RNH  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RNH
_pdbx_chem_comp_synonyms.name        N-heptylpantothenamide
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
