data_NWH
#

_chem_comp.id                                   NWH
_chem_comp.name                                 "N-[(2S)-heptan-2-yl]formamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H17 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(S)-N-1-methylhexylformamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-05-02
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       143.227
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NWH
_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       5VN1
_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
NWH  C7   C1   C  0  1  N  N  N  19.984  -0.834  17.705   4.823  -0.297   0.072  C7   NWH   1  
NWH  C6   C2   C  0  1  N  N  N  19.457   0.209  16.703   3.389  -0.749  -0.208  C6   NWH   2  
NWH  C5   C3   C  0  1  N  N  N  20.145   0.149  15.325   2.426   0.407   0.069  C5   NWH   3  
NWH  C4   C4   C  0  1  N  N  N  19.511   0.823  14.108   0.991  -0.045  -0.211  C4   NWH   4  
NWH  C3   C5   C  0  1  N  N  N  20.442   0.819  12.887   0.029   1.111   0.067  C3   NWH   5  
NWH  C2   C6   C  0  1  N  N  S  19.973   1.463  11.603  -1.406   0.659  -0.214  C2   NWH   6  
NWH  C1   C7   C  0  1  N  N  N  19.141   2.700  11.759  -2.356   1.848  -0.057  C1   NWH   7  
NWH  N    N1   N  0  1  N  N  N  19.231   0.452  10.875  -1.780  -0.394   0.734  N    NWH   8  
NWH  C    C8   C  0  1  N  N  N  19.642  -0.202   9.797  -2.740  -1.283   0.409  C    NWH   9  
NWH  O    O1   O  0  1  N  N  N  20.746  -0.034   9.230  -3.293  -1.211  -0.668  O    NWH  10  
NWH  H1   H1   H  0  1  N  N  N  19.448  -0.730  18.660   4.911   0.006   1.116  H1   NWH  11  
NWH  H2   H2   H  0  1  N  N  N  19.821  -1.844  17.302   5.509  -1.120  -0.125  H2   NWH  12  
NWH  H3   H3   H  0  1  N  N  N  21.060  -0.674  17.869   5.071   0.546  -0.573  H3   NWH  13  
NWH  H4   H4   H  0  1  N  N  N  19.618   1.211  17.128   3.301  -1.052  -1.252  H4   NWH  14  
NWH  H5   H5   H  0  1  N  N  N  18.379   0.040  16.561   3.141  -1.592   0.437  H5   NWH  15  
NWH  H6   H6   H  0  1  N  N  N  20.253  -0.916  15.074   2.514   0.710   1.113  H6   NWH  16  
NWH  H7   H7   H  0  1  N  N  N  21.141   0.599  15.451   2.674   1.250  -0.576  H7   NWH  17  
NWH  H8   H8   H  0  1  N  N  N  19.271   1.865  14.366   0.904  -0.348  -1.254  H8   NWH  18  
NWH  H9   H9   H  0  1  N  N  N  18.586   0.287  13.849   0.743  -0.888   0.434  H9   NWH  19  
NWH  H10  H10  H  0  1  N  N  N  20.666  -0.233  12.656   0.116   1.414   1.110  H10  NWH  20  
NWH  H11  H11  H  0  1  N  N  N  21.367   1.334  13.186   0.277   1.954  -0.579  H11  NWH  21  
NWH  H12  H12  H  0  1  N  N  N  20.865   1.729  11.017  -1.473   0.272  -1.231  H12  NWH  22  
NWH  H13  H13  H  0  1  N  N  N  19.713   3.460  12.312  -2.289   2.234   0.960  H13  NWH  23  
NWH  H14  H14  H  0  1  N  N  N  18.876   3.091  10.766  -2.077   2.631  -0.762  H14  NWH  24  
NWH  H15  H15  H  0  1  N  N  N  18.223   2.457  12.314  -3.378   1.526  -0.257  H15  NWH  25  
NWH  H16  H16  H  0  1  N  N  N  18.320   0.226  11.220  -1.338  -0.451   1.595  H16  NWH  26  
NWH  H17  H17  H  0  1  N  N  N  18.972  -0.937   9.375  -3.016  -2.059   1.108  H17  NWH  27  
#   #
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
NWH  O   C    DOUB  N  N   1  
NWH  C   N    SING  N  N   2  
NWH  N   C2   SING  N  N   3  
NWH  C2  C1   SING  N  N   4  
NWH  C2  C3   SING  N  N   5  
NWH  C3  C4   SING  N  N   6  
NWH  C4  C5   SING  N  N   7  
NWH  C5  C6   SING  N  N   8  
NWH  C6  C7   SING  N  N   9  
NWH  C7  H1   SING  N  N  10  
NWH  C7  H2   SING  N  N  11  
NWH  C7  H3   SING  N  N  12  
NWH  C6  H4   SING  N  N  13  
NWH  C6  H5   SING  N  N  14  
NWH  C5  H6   SING  N  N  15  
NWH  C5  H7   SING  N  N  16  
NWH  C4  H8   SING  N  N  17  
NWH  C4  H9   SING  N  N  18  
NWH  C3  H10  SING  N  N  19  
NWH  C3  H11  SING  N  N  20  
NWH  C2  H12  SING  N  N  21  
NWH  C1  H13  SING  N  N  22  
NWH  C1  H14  SING  N  N  23  
NWH  C1  H15  SING  N  N  24  
NWH  N   H16  SING  N  N  25  
NWH  C   H17  SING  N  N  26  
#   #
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
NWH  SMILES            ACDLabs               12.01  "CCCCCC(C)NC=O"  
NWH  InChI             InChI                 1.03   "InChI=1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1"  
NWH  InChIKey          InChI                 1.03   GFVRKPKAQHTAQK-QMMMGPOBSA-N  
NWH  SMILES_CANONICAL  CACTVS                3.385  "CCCCC[C@H](C)NC=O"  
NWH  SMILES            CACTVS                3.385  "CCCCC[CH](C)NC=O"  
NWH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCCC[C@H](C)NC=O"  
NWH  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCCCC(C)NC=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
NWH  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(2S)-heptan-2-yl]formamide"  
NWH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[(2~{S})-heptan-2-yl]methanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NWH  "Create component"  2017-05-02  RCSB  
NWH  "Initial release"   2017-05-10  RCSB  
NWH  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NWH
_pdbx_chem_comp_synonyms.name        "(S)-N-1-methylhexylformamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
