data_RH2 # _chem_comp.id RH2 _chem_comp.name "N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-28 _chem_comp.pdbx_modified_date 2015-05-08 _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 318.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RH2 _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 4U5V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 RH2 N01 N1 N 0 1 N N N 4.378 39.096 11.388 -4.127 3.452 0.146 N01 RH2 1 RH2 C02 C1 C 0 1 N N N 4.585 38.349 10.296 -3.014 2.697 0.214 C02 RH2 2 RH2 C03 C2 C 0 1 N N S 3.518 37.267 9.908 -3.032 1.280 -0.299 C03 RH2 3 RH2 C04 C3 C 0 1 N N N 3.549 36.860 8.361 -4.076 0.471 0.474 C04 RH2 4 RH2 C05 C4 C 0 1 N N N 2.354 37.502 7.629 -4.183 -0.932 -0.128 C05 RH2 5 RH2 C06 C5 C 0 1 N N N 2.398 37.462 6.072 -5.226 -1.740 0.644 C06 RH2 6 RH2 C07 C6 C 0 1 N N N 1.374 38.593 5.725 -5.333 -3.143 0.042 C07 RH2 7 RH2 N08 N2 N 0 1 N N N 0.856 38.632 4.316 -6.336 -3.919 0.784 N08 RH2 8 RH2 N09 N3 N 0 1 N N N 2.192 37.722 10.445 -1.707 0.674 -0.112 N09 RH2 9 RH2 C10 C7 C 0 1 N N N 1.856 37.071 11.717 -0.815 1.002 -1.232 C10 RH2 10 RH2 C11 C8 C 0 1 Y N N 1.223 35.748 11.345 0.532 0.365 -1.006 C11 RH2 11 RH2 C12 C9 C 0 1 Y N N 0.527 35.398 10.081 0.886 -0.854 -1.423 C12 RH2 12 RH2 C13 C10 C 0 1 Y N N -0.324 34.185 10.312 2.173 -1.231 -1.102 C13 RH2 13 RH2 C14 C11 C 0 1 Y N N 0.176 33.494 11.536 2.875 -0.308 -0.414 C14 RH2 14 RH2 C15 C12 C 0 1 Y N N -0.315 32.295 12.009 4.271 -0.467 0.047 C15 RH2 15 RH2 C16 C13 C 0 1 Y N N 0.442 31.607 12.957 4.907 0.559 0.756 C16 RH2 16 RH2 C17 C14 C 0 1 Y N N -0.012 30.405 13.478 6.214 0.361 1.165 C17 RH2 17 RH2 C18 C15 C 0 1 Y N N -1.247 29.906 13.060 6.844 -0.834 0.864 C18 RH2 18 RH2 N19 N4 N 0 1 Y N N -2.030 30.613 12.109 6.219 -1.783 0.195 N19 RH2 19 RH2 C20 C16 C 0 1 Y N N -1.556 31.825 11.563 4.974 -1.644 -0.212 C20 RH2 20 RH2 S21 S1 S 0 1 Y N N 1.297 34.425 12.289 1.877 1.117 -0.159 S21 RH2 21 RH2 O22 O1 O 0 1 N N N 5.605 38.473 9.636 -1.997 3.157 0.689 O22 RH2 22 RH2 H1 H1 H 0 1 N N N 5.063 39.766 11.673 -4.941 3.084 -0.234 H1 RH2 23 RH2 H2 H2 H 0 1 N N N 3.538 38.984 11.919 -4.117 4.363 0.480 H2 RH2 24 RH2 H3 H3 H 0 1 N N N 3.791 36.357 10.462 -3.285 1.280 -1.359 H3 RH2 25 RH2 H4 H4 H 0 1 N N N 3.488 35.765 8.270 -3.776 0.395 1.519 H4 RH2 26 RH2 H5 H5 H 0 1 N N N 4.487 37.214 7.909 -5.043 0.969 0.409 H5 RH2 27 RH2 H6 H6 H 0 1 N N N 2.300 38.557 7.936 -4.482 -0.856 -1.174 H6 RH2 28 RH2 H7 H7 H 0 1 N N N 1.442 36.979 7.952 -3.215 -1.430 -0.063 H7 RH2 29 RH2 H8 H8 H 0 1 N N N 2.072 36.486 5.682 -4.927 -1.816 1.689 H8 RH2 30 RH2 H9 H9 H 0 1 N N N 3.403 37.693 5.689 -6.194 -1.242 0.579 H9 RH2 31 RH2 H10 H10 H 0 1 N N N 1.863 39.557 5.926 -5.633 -3.067 -1.004 H10 RH2 32 RH2 H11 H11 H 0 1 N N N 0.509 38.475 6.394 -4.366 -3.641 0.107 H11 RH2 33 RH2 H12 H12 H 0 1 N N N 0.214 39.392 4.217 -7.226 -3.445 0.792 H12 RH2 34 RH2 H13 H13 H 0 1 N N N 1.620 38.757 3.683 -6.425 -4.850 0.404 H13 RH2 35 RH2 H15 H15 H 0 1 N N N 2.225 38.711 10.588 -1.301 0.957 0.768 H15 RH2 36 RH2 H17 H17 H 0 1 N N N 2.764 36.907 12.316 -1.244 0.624 -2.160 H17 RH2 37 RH2 H18 H18 H 0 1 N N N 1.147 37.688 12.288 -0.699 2.083 -1.300 H18 RH2 38 RH2 H20 H20 H 0 1 N N N 0.619 35.931 9.146 0.213 -1.497 -1.972 H20 RH2 39 RH2 H22 H22 H 0 1 N N N -1.154 33.867 9.699 2.586 -2.190 -1.378 H22 RH2 40 RH2 H25 H25 H 0 1 N N N 1.387 32.013 13.287 4.392 1.482 0.977 H25 RH2 41 RH2 H26 H26 H 0 1 N N N 0.582 29.862 14.198 6.736 1.130 1.714 H26 RH2 42 RH2 H27 H27 H 0 1 N N N -1.611 28.973 13.464 7.864 -0.991 1.183 H27 RH2 43 RH2 H28 H28 H 0 1 N N N -2.130 32.370 10.828 4.495 -2.446 -0.754 H28 RH2 44 # 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 RH2 N08 C07 SING N N 1 RH2 C07 C06 SING N N 2 RH2 C06 C05 SING N N 3 RH2 C05 C04 SING N N 4 RH2 C04 C03 SING N N 5 RH2 O22 C02 DOUB N N 6 RH2 C03 C02 SING N N 7 RH2 C03 N09 SING N N 8 RH2 C12 C13 SING Y N 9 RH2 C12 C11 DOUB Y N 10 RH2 C02 N01 SING N N 11 RH2 C13 C14 DOUB Y N 12 RH2 N09 C10 SING N N 13 RH2 C11 C10 SING N N 14 RH2 C11 S21 SING Y N 15 RH2 C14 C15 SING N N 16 RH2 C14 S21 SING Y N 17 RH2 C20 C15 DOUB Y N 18 RH2 C20 N19 SING Y N 19 RH2 C15 C16 SING Y N 20 RH2 N19 C18 DOUB Y N 21 RH2 C16 C17 DOUB Y N 22 RH2 C18 C17 SING Y N 23 RH2 N01 H1 SING N N 24 RH2 N01 H2 SING N N 25 RH2 C03 H3 SING N N 26 RH2 C04 H4 SING N N 27 RH2 C04 H5 SING N N 28 RH2 C05 H6 SING N N 29 RH2 C05 H7 SING N N 30 RH2 C06 H8 SING N N 31 RH2 C06 H9 SING N N 32 RH2 C07 H10 SING N N 33 RH2 C07 H11 SING N N 34 RH2 N08 H12 SING N N 35 RH2 N08 H13 SING N N 36 RH2 N09 H15 SING N N 37 RH2 C10 H17 SING N N 38 RH2 C10 H18 SING N N 39 RH2 C12 H20 SING N N 40 RH2 C13 H22 SING N N 41 RH2 C16 H25 SING N N 42 RH2 C17 H26 SING N N 43 RH2 C18 H27 SING N N 44 RH2 C20 H28 SING N N 45 # 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 RH2 SMILES ACDLabs 12.01 "NC(C(NCc1sc(cc1)c2cccnc2)CCCCN)=O" RH2 InChI InChI 1.03 "InChI=1S/C16H22N4OS/c17-8-2-1-5-14(16(18)21)20-11-13-6-7-15(22-13)12-4-3-9-19-10-12/h3-4,6-7,9-10,14,20H,1-2,5,8,11,17H2,(H2,18,21)/t14-/m0/s1" RH2 InChIKey InChI 1.03 KBSBPTGVGQZWKP-AWEZNQCLSA-N RH2 SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@H](NCc1sc(cc1)c2cccnc2)C(N)=O" RH2 SMILES CACTVS 3.385 "NCCCC[CH](NCc1sc(cc1)c2cccnc2)C(N)=O" RH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2ccc(s2)CN[C@@H](CCCCN)C(=O)N" RH2 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2ccc(s2)CNC(CCCCN)C(=O)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 RH2 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide" RH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-6-azanyl-2-[(5-pyridin-3-ylthiophen-2-yl)methylamino]hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RH2 "Create component" 2014-07-28 EBI RH2 "Modify descriptor" 2014-09-05 RCSB RH2 "Other modification" 2015-05-05 EBI RH2 "Initial release" 2015-05-13 RCSB #