data_M7V # _chem_comp.id M7V _chem_comp.name "(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-27 _chem_comp.pdbx_modified_date 2020-03-27 _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 215.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7V _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 6ODL _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 M7V C10 C1 C 0 1 N N N 24.661 11.347 -18.013 -4.539 -1.958 0.721 C10 M7V 1 M7V C01 C2 C 0 1 N N R 24.390 10.112 -13.407 0.669 -0.297 -0.702 C01 M7V 2 M7V C02 C3 C 0 1 N N N 23.391 9.289 -13.778 0.567 0.838 -1.722 C02 M7V 3 M7V C03 C4 C 0 1 N N R 24.523 9.394 -14.547 -0.518 0.667 -0.657 C03 M7V 4 M7V C04 C5 C 0 1 N N N 24.683 9.876 -15.666 -1.878 0.136 -1.113 C04 M7V 5 M7V C05 C6 C 0 1 N N N 25.451 8.161 -14.509 -0.556 1.672 0.466 C05 M7V 6 M7V C06 C7 C 0 1 N N S 25.048 10.100 -12.322 1.726 -0.168 0.396 C06 M7V 7 M7V C07 C8 C 0 1 N N N 26.093 11.306 -12.322 2.806 -1.196 0.177 C07 M7V 8 M7V C08 C9 C 0 1 N N N 23.377 9.760 -16.492 -2.558 -0.591 0.049 C08 M7V 9 M7V C09 C10 C 0 1 N N N 23.277 10.885 -17.544 -3.859 -1.231 -0.441 C09 M7V 10 M7V N01 N1 N 0 1 N N N 24.087 10.282 -11.175 2.315 1.177 0.353 N01 M7V 11 M7V O01 O1 O 0 1 N N N 27.004 11.351 -13.195 3.848 -0.877 -0.344 O01 M7V 12 M7V O02 O2 O 0 1 N N N 26.008 12.214 -11.447 2.610 -2.467 0.562 O02 M7V 13 M7V O03 O3 O 0 1 N N N 25.269 7.253 -13.643 -0.615 2.984 0.190 O03 M7V 14 M7V O04 O4 O 0 1 N N N 26.395 8.046 -15.345 -0.534 1.296 1.614 O04 M7V 15 M7V H1 H1 H 0 1 N N N 24.548 12.147 -18.760 -5.465 -2.414 0.372 H1 M7V 16 M7V H2 H2 H 0 1 N N N 25.232 11.727 -17.153 -3.874 -2.732 1.104 H2 M7V 17 M7V H3 H3 H 0 1 N N N 25.198 10.499 -18.463 -4.761 -1.245 1.515 H3 M7V 18 M7V H4 H4 H 0 1 N N N 24.116 11.144 -13.670 0.481 -1.311 -1.057 H4 M7V 19 M7V H5 H5 H 0 1 N N N 22.439 9.706 -14.139 1.254 1.678 -1.611 H5 M7V 20 M7V H6 H6 H 0 1 N N N 23.195 8.368 -13.208 0.313 0.572 -2.748 H6 M7V 21 M7V H7 H7 H 0 1 N N N 25.489 9.334 -16.183 -2.503 0.968 -1.437 H7 M7V 22 M7V H8 H8 H 0 1 N N N 24.958 10.937 -15.569 -1.738 -0.557 -1.943 H8 M7V 23 M7V H9 H9 H 0 1 N N N 25.609 9.166 -12.175 1.262 -0.331 1.369 H9 M7V 24 M7V H10 H10 H 0 1 N N N 22.515 9.828 -15.812 -1.894 -1.365 0.432 H10 M7V 25 M7V H11 H11 H 0 1 N N N 23.363 8.787 -17.005 -2.781 0.122 0.842 H11 M7V 26 M7V H12 H12 H 0 1 N N N 22.747 11.741 -17.101 -3.636 -1.944 -1.235 H12 M7V 27 M7V H13 H13 H 0 1 N N N 22.713 10.513 -18.412 -4.523 -0.457 -0.824 H13 M7V 28 M7V H14 H14 H 0 1 N N N 24.592 10.275 -10.312 2.970 1.309 1.109 H14 M7V 29 M7V H15 H15 H 0 1 N N N 23.611 11.156 -11.275 2.752 1.352 -0.539 H15 M7V 30 M7V H17 H17 H 0 1 N N N 26.699 12.852 -11.584 3.332 -3.091 0.401 H17 M7V 31 M7V H18 H18 H 0 1 N N N 25.918 6.569 -13.759 -0.638 3.590 0.943 H18 M7V 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 M7V C10 C09 SING N N 1 M7V C09 C08 SING N N 2 M7V C08 C04 SING N N 3 M7V C04 C03 SING N N 4 M7V O04 C05 DOUB N N 5 M7V C03 C05 SING N N 6 M7V C03 C02 SING N N 7 M7V C03 C01 SING N N 8 M7V C05 O03 SING N N 9 M7V C02 C01 SING N N 10 M7V C01 C06 SING N N 11 M7V O01 C07 DOUB N N 12 M7V C06 C07 SING N N 13 M7V C06 N01 SING N N 14 M7V C07 O02 SING N N 15 M7V C10 H1 SING N N 16 M7V C10 H2 SING N N 17 M7V C10 H3 SING N N 18 M7V C01 H4 SING N N 19 M7V C02 H5 SING N N 20 M7V C02 H6 SING N N 21 M7V C04 H7 SING N N 22 M7V C04 H8 SING N N 23 M7V C06 H9 SING N N 24 M7V C08 H10 SING N N 25 M7V C08 H11 SING N N 26 M7V C09 H12 SING N N 27 M7V C09 H13 SING N N 28 M7V N01 H14 SING N N 29 M7V N01 H15 SING N N 30 M7V O02 H17 SING N N 31 M7V O03 H18 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 M7V SMILES ACDLabs 12.01 "CCCCC1(C(C(C(O)=O)N)C1)C(O)=O" M7V InChI InChI 1.03 "InChI=1S/C10H17NO4/c1-2-3-4-10(9(14)15)5-6(10)7(11)8(12)13/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t6-,7-,10-/m0/s1" M7V InChIKey InChI 1.03 CJQORTJFEFUXDX-BYULHYEWSA-N M7V SMILES_CANONICAL CACTVS 3.385 "CCCC[C@@]1(C[C@H]1[C@H](N)C(O)=O)C(O)=O" M7V SMILES CACTVS 3.385 "CCCC[C]1(C[CH]1[CH](N)C(O)=O)C(O)=O" M7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@@]1(C[C@H]1[C@@H](C(=O)O)N)C(=O)O" M7V SMILES "OpenEye OEToolkits" 2.0.7 "CCCCC1(CC1C(C(=O)O)N)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 M7V "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid" M7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{R})-2-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-1-butyl-cyclopropane-1-carboxylic 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 M7V "Create component" 2019-03-27 RCSB M7V "Initial release" 2020-04-01 RCSB ##