data_B3K # _chem_comp.id B3K _chem_comp.name "(3S)-3,7-DIAMINOHEPTANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-28 _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 160.214 _chem_comp.one_letter_code K _chem_comp.three_letter_code B3K _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 B3K N N N 0 1 N N N Y Y N -4.637 -7.266 29.890 0.348 -3.287 -0.934 N B3K 1 B3K CA CB C 0 1 N N S Y N N -4.334 -8.529 30.560 0.720 -2.031 -0.275 CB B3K 2 B3K CG CG C 0 1 N N N N N N -4.810 -9.671 29.699 2.199 -1.706 -0.570 CG B3K 3 B3K CD CD C 0 1 N N N N N N -6.288 -9.600 29.401 3.214 -2.740 -0.063 CD B3K 4 B3K CE CE C 0 1 N N N N N N -6.541 -9.873 27.927 4.670 -2.338 -0.313 CE B3K 5 B3K CF CF C 0 1 N N N N N N -6.958 -11.287 27.644 5.633 -3.392 0.233 CF B3K 6 B3K NZ NZ N 0 1 N N N N N N -7.572 -11.356 26.331 7.013 -3.002 -0.031 NZ B3K 7 B3K CB CA C 0 1 N N N Y N N -2.864 -8.813 30.822 -0.211 -0.910 -0.769 CA B3K 8 B3K C C C 0 1 N N N Y N Y -2.336 -8.086 32.051 0.063 0.418 -0.101 C B3K 9 B3K O O O 0 1 N N N Y N Y -2.663 -8.462 33.167 0.516 0.579 1.022 O B3K 10 B3K OXT OXT O 0 1 N Y N Y N Y -1.525 -7.056 31.828 -0.232 1.437 -0.948 OXT B3K 11 B3K H H H 0 1 N N N Y Y N -4.706 -6.536 30.570 0.329 -3.300 -1.928 H B3K 12 B3K H2 H2 H 0 1 N Y N Y Y N -3.907 -7.049 29.241 -0.061 -4.000 -0.374 H2 B3K 13 B3K HA HB H 0 1 N N N Y N N -4.838 -8.438 31.533 0.582 -2.160 0.804 HB B3K 14 B3K HG2 HG2 H 0 1 N N N N N N -4.608 -10.613 30.229 2.341 -1.588 -1.651 HG2 B3K 15 B3K HG3 HG3 H 0 1 N N N N N N -4.273 -9.613 28.741 2.454 -0.735 -0.124 HG3 B3K 16 B3K HD2 HD2 H 0 1 N N N N N N -6.660 -8.596 29.652 3.017 -3.719 -0.517 HD2 B3K 17 B3K HD3 HD3 H 0 1 N N N N N N -6.812 -10.358 30.002 3.058 -2.864 1.016 HD3 B3K 18 B3K HE2 HE2 H 0 1 N N N N N N -5.610 -9.673 27.377 4.845 -2.212 -1.387 HE2 B3K 19 B3K HE3 HE3 H 0 1 N N N N N N -7.368 -9.220 27.611 4.869 -1.370 0.165 HE3 B3K 20 B3K HF1 HF1 H 0 1 N N N N N N -7.681 -11.615 28.405 5.491 -3.514 1.312 HF1 B3K 21 B3K HF2 HF2 H 0 1 N N N N N N -6.075 -11.942 27.671 5.439 -4.360 -0.242 HF2 B3K 22 B3K HNZ1 HNZ1 H 0 0 N N N N N N -8.567 -11.372 26.428 7.477 -2.427 0.640 HNZ1 B3K 23 B3K HNZ2 HNZ2 H 0 0 N N N N N N -7.302 -10.556 25.795 7.376 -3.145 -0.950 HNZ2 B3K 24 B3K HB1 HA1 H 0 1 N N N Y N N -2.742 -9.895 30.979 -0.078 -0.751 -1.846 HA1 B3K 25 B3K HB2 HA2 H 0 1 N N N Y N N -2.294 -8.456 29.952 -1.257 -1.188 -0.590 HA2 B3K 26 B3K HXT HXT H 0 1 N Y N Y N Y -1.256 -6.679 32.657 -0.037 2.312 -0.548 HXT B3K 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 B3K N CA SING N N 1 B3K N H SING N N 2 B3K N H2 SING N N 3 B3K CA CG SING N N 4 B3K CA CB SING N N 5 B3K CA HA SING N N 6 B3K CG CD SING N N 7 B3K CG HG2 SING N N 8 B3K CG HG3 SING N N 9 B3K CD CE SING N N 10 B3K CD HD2 SING N N 11 B3K CD HD3 SING N N 12 B3K CE CF SING N N 13 B3K CE HE2 SING N N 14 B3K CE HE3 SING N N 15 B3K CF NZ SING N N 16 B3K CF HF1 SING N N 17 B3K CF HF2 SING N N 18 B3K NZ HNZ1 SING N N 19 B3K NZ HNZ2 SING N N 20 B3K CB C SING N N 21 B3K CB HB1 SING N N 22 B3K CB HB2 SING N N 23 B3K C OXT SING N N 24 B3K C O DOUB N N 25 B3K OXT HXT 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 B3K SMILES ACDLabs 10.04 "O=C(O)CC(N)CCCCN" B3K SMILES_CANONICAL CACTVS 3.341 "NCCCC[C@H](N)CC(O)=O" B3K SMILES CACTVS 3.341 "NCCCC[CH](N)CC(O)=O" B3K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCN)C[C@@H](CC(=O)O)N" B3K SMILES "OpenEye OEToolkits" 1.5.0 "C(CCN)CC(CC(=O)O)N" B3K InChI InChI 1.03 "InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1" B3K InChIKey InChI 1.03 PJDINCOFOROBQW-LURJTMIESA-N # 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 B3K "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3,7-diaminoheptanoic acid" B3K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3,7-diaminoheptanoic 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 B3K "Create component" 2007-02-28 RCSB B3K "Modify descriptor" 2011-06-04 RCSB B3K "Modify backbone" 2023-11-03 PDBE #