data_H7V
# 
_chem_comp.id                                    H7V 
_chem_comp.name                                  3-cyclohexyl-N-methyl-L-alanine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H19 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-13 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        185.263 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     H7V 
_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        6DR6 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
H7V N   N1  N 0 1 N N N Y Y N 5.272 23.606 41.684 1.452  1.300  -0.730 N   H7V 1  
H7V CA  C1  C 0 1 N N S Y N N 4.724 23.528 40.338 1.333  0.117  0.133  CA  H7V 2  
H7V C   C2  C 0 1 N N N Y N Y 5.434 22.772 39.530 2.651  -0.611 0.172  C   H7V 3  
H7V O   O1  O 0 1 N N N Y N Y 6.345 23.227 38.925 3.594  -0.188 -0.454 O   H7V 4  
H7V CB  C3  C 0 1 N N N N N N 4.424 24.872 39.678 0.253  -0.813 -0.423 CB  H7V 5  
H7V C01 C4  C 0 1 N N N N N N 3.838 25.907 40.648 -1.105 -0.109 -0.368 C01 H7V 6  
H7V C02 C5  C 0 1 N N N N N N 2.634 25.384 41.421 -1.501 0.120  1.092  C02 H7V 7  
H7V C03 C6  C 0 1 N N N N N N 2.214 26.393 42.488 -2.859 0.824  1.147  C03 H7V 8  
H7V C04 C7  C 0 1 N N N N N N 2.085 27.841 41.997 -3.913 -0.048 0.463  C04 H7V 9  
H7V C05 C8  C 0 1 N N N N N N 3.013 28.267 40.852 -3.517 -0.277 -0.997 C05 H7V 10 
H7V C06 C9  C 0 1 N N N N N N 3.375 27.114 39.846 -2.159 -0.981 -1.052 C06 H7V 11 
H7V C07 C10 C 0 1 N N N N N N 6.518 24.373 41.669 1.990  2.445  0.017  C07 H7V 12 
H7V OXT O2  O 0 1 N Y N Y N Y 5.060 21.499 39.423 2.779  -1.729 0.904  O1  H7V 13 
H7V H   H1  H 0 1 N Y N Y Y N 4.612 24.057 42.285 2.017  1.100  -1.541 H1  H7V 14 
H7V HA  H3  H 0 1 N N N Y N N 3.741 23.047 40.450 1.060  0.429  1.141  HA  H7V 15 
H7V HB2 H4  H 0 1 N N N N N N 5.360 25.274 39.262 0.489  -1.067 -1.456 3HB H7V 16 
H7V HB1 H5  H 0 1 N N N N N N 3.702 24.708 38.864 0.214  -1.724 0.175  2HB H7V 17 
H7V H07 H6  H 0 1 N N N N N N 4.618 26.219 41.358 -1.038 0.850  -0.881 H07 H7V 18 
H7V H09 H7  H 0 1 N N N N N N 1.798 25.222 40.725 -1.568 -0.839 1.605  H09 H7V 19 
H7V H10 H8  H 0 1 N N N N N N 2.898 24.432 41.905 -0.750 0.741  1.579  H10 H7V 20 
H7V H11 H9  H 0 1 N N N N N N 1.238 26.080 42.888 -3.141 0.987  2.187  H11 H7V 21 
H7V H12 H10 H 0 1 N N N N N N 2.964 26.371 43.292 -2.792 1.783  0.634  H12 H7V 22 
H7V H14 H11 H 0 1 N N N N N N 2.287 28.502 42.853 -3.980 -1.007 0.976  H14 H7V 23 
H7V H13 H12 H 0 1 N N N N N N 1.049 27.987 41.658 -4.880 0.454  0.502  H13 H7V 24 
H7V H16 H13 H 0 1 N N N N N N 3.948 28.647 41.290 -4.268 -0.899 -1.484 H16 H7V 25 
H7V H15 H14 H 0 1 N N N N N N 2.518 29.072 40.289 -3.450 0.682  -1.510 H15 H7V 26 
H7V H17 H15 H 0 1 N N N N N N 4.181 27.446 39.175 -1.877 -1.145 -2.092 H17 H7V 27 
H7V H18 H16 H 0 1 N N N N N N 2.489 26.848 39.251 -2.226 -1.940 -0.539 H18 H7V 28 
H7V H04 H17 H 0 1 N N N N N N 6.927 24.429 42.689 2.977  2.194  0.405  H04 H7V 29 
H7V H03 H18 H 0 1 N N N N N N 7.245 23.878 41.009 2.068  3.307  -0.646 H03 H7V 30 
H7V H02 H19 H 0 1 N N N N N N 6.318 25.389 41.298 1.324  2.683  0.846  H02 H7V 31 
H7V HXT H20 H 0 1 N Y N Y N Y 5.628 21.052 38.807 3.644  -2.161 0.898  H3  H7V 32 
# 
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 
H7V O   C   DOUB N N 1  
H7V C   CA  SING N N 2  
H7V CB  CA  SING N N 3  
H7V CB  C01 SING N N 4  
H7V C06 C01 SING N N 5  
H7V C06 C05 SING N N 6  
H7V CA  N   SING N N 7  
H7V C01 C02 SING N N 8  
H7V C05 C04 SING N N 9  
H7V C02 C03 SING N N 10 
H7V C07 N   SING N N 11 
H7V C04 C03 SING N N 12 
H7V C   OXT SING N N 13 
H7V N   H   SING N N 14 
H7V CA  HA  SING N N 15 
H7V CB  HB2 SING N N 16 
H7V CB  HB1 SING N N 17 
H7V C01 H07 SING N N 18 
H7V C02 H09 SING N N 19 
H7V C02 H10 SING N N 20 
H7V C03 H11 SING N N 21 
H7V C03 H12 SING N N 22 
H7V C04 H14 SING N N 23 
H7V C04 H13 SING N N 24 
H7V C05 H16 SING N N 25 
H7V C05 H15 SING N N 26 
H7V C06 H17 SING N N 27 
H7V C06 H18 SING N N 28 
H7V C07 H04 SING N N 29 
H7V C07 H03 SING N N 30 
H7V C07 H02 SING N N 31 
H7V OXT HXT SING N N 32 
# 
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 
H7V SMILES           ACDLabs              12.01 "N(C(C(O)=O)CC1CCCCC1)C"                                                                     
H7V InChI            InChI                1.03  "InChI=1S/C10H19NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m0/s1" 
H7V InChIKey         InChI                1.03  GBMDYACPQYNUGA-VIFPVBQESA-N                                                                  
H7V SMILES_CANONICAL CACTVS               3.385 "CN[C@@H](CC1CCCCC1)C(O)=O"                                                                  
H7V SMILES           CACTVS               3.385 "CN[CH](CC1CCCCC1)C(O)=O"                                                                    
H7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN[C@@H](CC1CCCCC1)C(=O)O"                                                                  
H7V SMILES           "OpenEye OEToolkits" 2.0.6 "CNC(CC1CCCCC1)C(=O)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 
H7V "SYSTEMATIC NAME" ACDLabs              12.01 3-cyclohexyl-N-methyl-L-alanine                      
H7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-cyclohexyl-2-(methylamino)propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
H7V "Create component"   2018-06-13 RCSB 
H7V "Initial release"    2018-10-17 RCSB 
H7V "Other modification" 2018-10-24 RCSB 
H7V "Modify backbone"    2023-11-03 PDBE 
# 
