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 #