data_LH2 # _chem_comp.id LH2 _chem_comp.name "4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 B N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-15 _chem_comp.pdbx_modified_date 2019-09-20 _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 295.144 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LH2 _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 6SKD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LH2 C10 C1 C 0 1 Y N N -35.137 -23.155 -22.218 -3.054 1.274 -0.615 C10 LH2 1 LH2 C15 C2 C 0 1 N N N -35.720 -21.636 -19.349 0.093 -0.662 0.029 C15 LH2 2 LH2 C20 C3 C 0 1 N N N -36.213 -19.624 -18.046 2.478 -1.387 0.093 C20 LH2 3 LH2 C24 C4 C 0 1 Y N N -36.492 -17.337 -17.050 4.899 -1.906 -0.275 C24 LH2 4 LH2 C26 C5 C 0 1 Y N N -36.364 -15.956 -17.083 6.222 -1.514 -0.375 C26 LH2 5 LH2 C28 C6 C 0 1 Y N N -35.703 -15.349 -18.130 6.576 -0.185 -0.223 C28 LH2 6 LH2 N01 N1 N 0 1 N N N -34.438 -27.821 -23.243 -7.250 0.731 -0.279 N01 LH2 7 LH2 C04 C7 C 0 1 N N N -34.973 -26.660 -23.644 -6.395 -0.283 0.096 C04 LH2 8 LH2 N05 N2 N 0 1 N N N -35.473 -26.591 -24.833 -6.875 -1.403 0.559 N05 LH2 9 LH2 C07 C8 C 0 1 Y N N -34.919 -25.519 -22.686 -4.932 -0.100 -0.026 C07 LH2 10 LH2 C08 C9 C 0 1 Y N N -35.215 -24.220 -23.104 -4.416 1.105 -0.507 C08 LH2 11 LH2 C12 C10 C 0 1 Y N N -34.794 -23.374 -20.886 -2.192 0.247 -0.246 C12 LH2 12 LH2 N13 N3 N 0 1 N N N -34.628 -22.314 -20.018 -0.815 0.419 -0.361 N13 LH2 13 LH2 C18 C11 C 0 1 N N S -35.119 -20.375 -18.769 1.540 -0.218 -0.195 C18 LH2 14 LH2 C23 C12 C 0 1 Y N N -35.953 -18.131 -18.062 3.918 -0.968 -0.022 C23 LH2 15 LH2 C30 C13 C 0 1 Y N N -35.156 -16.124 -19.144 5.603 0.764 0.029 C30 LH2 16 LH2 C32 C14 C 0 1 Y N N -35.310 -17.521 -19.167 4.276 0.372 0.128 C32 LH2 17 LH2 B33 B1 B 0 1 N N N -34.719 -18.436 -20.249 3.135 1.424 0.405 B33 LH2 18 LH2 O34 O1 O 0 1 N N N -33.979 -17.973 -21.282 3.381 2.823 0.390 O34 LH2 19 LH2 O36 O2 O 0 1 N N N -34.400 -19.693 -19.804 1.837 0.884 0.673 O36 LH2 20 LH2 C37 C15 C 0 1 Y N N -34.476 -24.664 -20.469 -2.704 -0.953 0.239 C37 LH2 21 LH2 C39 C16 C 0 1 Y N N -34.556 -25.725 -21.355 -4.065 -1.126 0.354 C39 LH2 22 LH2 H1 H1 H 0 1 N N N -35.343 -22.152 -22.563 -2.654 2.204 -0.992 H1 LH2 23 LH2 H2 H2 H 0 1 N N N -36.516 -21.388 -20.067 -0.055 -0.900 1.082 H2 LH2 24 LH2 H3 H3 H 0 1 N N N -36.132 -22.268 -18.549 -0.113 -1.545 -0.576 H3 LH2 25 LH2 H4 H4 H 0 1 N N N -37.175 -19.826 -18.540 2.292 -1.754 1.102 H4 LH2 26 LH2 H5 H5 H 0 1 N N N -36.257 -19.970 -17.003 2.280 -2.187 -0.621 H5 LH2 27 LH2 H6 H6 H 0 1 N N N -37.016 -17.804 -16.229 4.634 -2.945 -0.394 H6 LH2 28 LH2 H7 H7 H 0 1 N N N -36.782 -15.356 -16.288 6.986 -2.251 -0.574 H7 LH2 29 LH2 H8 H8 H 0 1 N N N -35.611 -14.273 -18.161 7.612 0.111 -0.301 H8 LH2 30 LH2 H9 H9 H 0 1 N N N -34.026 -27.894 -22.335 -6.892 1.564 -0.624 H9 LH2 31 LH2 H10 H10 H 0 1 N N N -34.451 -28.614 -23.852 -8.209 0.611 -0.199 H10 LH2 32 LH2 H11 H11 H 0 1 N N N -35.823 -25.677 -25.040 -6.273 -2.116 0.823 H11 LH2 33 LH2 H12 H12 H 0 1 N N N -35.508 -24.042 -24.128 -5.085 1.903 -0.794 H12 LH2 34 LH2 H13 H13 H 0 1 N N N -34.031 -22.651 -19.290 -0.458 1.255 -0.698 H13 LH2 35 LH2 H14 H14 H 0 1 N N N -34.392 -20.691 -18.007 1.665 0.098 -1.230 H14 LH2 36 LH2 H15 H15 H 0 1 N N N -34.599 -15.642 -19.934 5.875 1.803 0.149 H15 LH2 37 LH2 H16 H16 H 0 1 N N N -34.165 -24.838 -19.449 -2.033 -1.749 0.525 H16 LH2 38 LH2 H17 H17 H 0 1 N N N -34.335 -26.725 -21.011 -4.462 -2.059 0.726 H17 LH2 39 LH2 H18 H18 H 0 1 N N N -33.338 -18.628 -21.531 2.599 3.361 0.576 H18 LH2 40 # # 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 LH2 N05 C04 DOUB N N 1 LH2 C04 N01 SING N N 2 LH2 C04 C07 SING N N 3 LH2 C08 C07 DOUB Y N 4 LH2 C08 C10 SING Y N 5 LH2 C07 C39 SING Y N 6 LH2 C10 C12 DOUB Y N 7 LH2 C39 C37 DOUB Y N 8 LH2 O34 B33 SING N N 9 LH2 C12 C37 SING Y N 10 LH2 C12 N13 SING N N 11 LH2 B33 O36 SING N N 12 LH2 B33 C32 SING N N 13 LH2 N13 C15 SING N N 14 LH2 O36 C18 SING N N 15 LH2 C15 C18 SING N N 16 LH2 C32 C30 DOUB Y N 17 LH2 C32 C23 SING Y N 18 LH2 C30 C28 SING Y N 19 LH2 C18 C20 SING N N 20 LH2 C28 C26 DOUB Y N 21 LH2 C23 C20 SING N N 22 LH2 C23 C24 DOUB Y N 23 LH2 C26 C24 SING Y N 24 LH2 C10 H1 SING N N 25 LH2 C15 H2 SING N N 26 LH2 C15 H3 SING N N 27 LH2 C20 H4 SING N N 28 LH2 C20 H5 SING N N 29 LH2 C24 H6 SING N N 30 LH2 C26 H7 SING N N 31 LH2 C28 H8 SING N N 32 LH2 N01 H9 SING N N 33 LH2 N01 H10 SING N N 34 LH2 N05 H11 SING N N 35 LH2 C08 H12 SING N N 36 LH2 N13 H13 SING N N 37 LH2 C18 H14 SING N N 38 LH2 C30 H15 SING N N 39 LH2 C37 H16 SING N N 40 LH2 C39 H17 SING N N 41 LH2 O34 H18 SING N N 42 # # 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 LH2 InChI InChI 1.03 "InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1" LH2 InChIKey InChI 1.03 GGBMYYYFHLXGRH-AWEZNQCLSA-N LH2 SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1ccc(NC[C@@H]2Cc3ccccc3B(O)O2)cc1" LH2 SMILES CACTVS 3.385 "NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O2)cc1" LH2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1ccc(cc1)NC[C@@H]2Cc3ccccc3B(O2)O)/N" LH2 SMILES "OpenEye OEToolkits" 2.0.7 "B1(c2ccccc2CC(O1)CNc3ccc(cc3)C(=N)N)O" # _pdbx_chem_comp_identifier.comp_id LH2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LH2 "Create component" 2019-08-15 PDBE LH2 "Initial release" 2019-09-25 RCSB ##