data_R30 # _chem_comp.id R30 _chem_comp.name "N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-06 _chem_comp.pdbx_modified_date 2015-06-12 _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 419.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R30 _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 4YLU _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 R30 O01 O1 O 0 1 N N N 35.117 -20.148 36.082 -1.302 -1.105 0.418 O01 R30 1 R30 C02 C1 C 0 1 N N N 35.981 -19.578 36.757 -1.276 -0.065 -0.206 C02 R30 2 R30 N03 N1 N 0 1 N N N 37.338 -19.813 36.447 -0.127 0.351 -0.775 N03 R30 3 R30 C04 C2 C 0 1 Y N N 38.430 -19.157 37.201 1.059 -0.361 -0.560 C04 R30 4 R30 C05 C3 C 0 1 Y N N 38.989 -19.715 38.313 1.028 -1.571 0.121 C05 R30 5 R30 C06 C4 C 0 1 Y N N 40.072 -19.071 38.947 2.198 -2.274 0.333 C06 R30 6 R30 C07 C5 C 0 1 Y N N 40.571 -17.855 38.432 3.404 -1.771 -0.137 C07 R30 7 R30 N08 N2 N 0 1 N N N 41.687 -17.234 39.108 4.591 -2.485 0.077 N08 R30 8 R30 C09 C6 C 0 1 N N N 42.039 -15.863 38.985 5.745 -1.823 0.292 C09 R30 9 R30 C10 C7 C 0 1 N N N 43.289 -15.341 39.771 7.041 -2.585 0.403 C10 R30 10 R30 C11 C8 C 0 1 N N N 43.205 -13.879 40.078 8.190 -1.605 0.644 C11 R30 11 R30 O12 O2 O 0 1 N N N 41.389 -15.092 38.295 5.742 -0.615 0.396 O12 R30 12 R30 C13 C9 C 0 1 Y N N 39.996 -17.307 37.313 3.435 -0.562 -0.819 C13 R30 13 R30 C14 C10 C 0 1 Y N N 38.928 -17.938 36.691 2.265 0.139 -1.034 C14 R30 14 R30 C15 C11 C 0 1 N N N 37.716 -20.726 35.383 -0.120 1.549 -1.618 C15 R30 15 R30 C16 C12 C 0 1 Y N N 38.723 -21.693 35.927 0.203 2.756 -0.775 C16 R30 16 R30 C17 C13 C 0 1 Y N N 40.177 -21.557 35.801 1.455 3.137 -0.517 C17 R30 17 R30 S18 S1 S 0 1 Y N N 40.921 -22.780 36.567 1.438 4.576 0.493 S18 R30 18 R30 C19 C14 C 0 1 Y N N 39.652 -23.619 37.135 -0.321 4.580 0.509 C19 R30 19 R30 C20 C15 C 0 1 Y N N 38.413 -22.950 36.744 -0.777 3.555 -0.213 C20 R30 20 R30 C21 C16 C 0 1 N N N 35.701 -18.602 37.972 -2.530 0.759 -0.350 C21 R30 21 R30 N22 N3 N 0 1 Y N N 34.284 -18.326 38.127 -3.624 0.115 0.382 N22 R30 22 R30 N23 N4 N 0 1 Y N N 33.455 -19.032 38.876 -3.976 0.327 1.723 N23 R30 23 R30 N24 N5 N 0 1 Y N N 32.214 -18.505 38.767 -4.986 -0.411 2.022 N24 R30 24 R30 C25 C17 C 0 1 Y N N 32.269 -17.403 37.890 -5.368 -1.137 0.953 C25 R30 25 R30 C26 C18 C 0 1 Y N N 33.600 -17.279 37.469 -4.511 -0.811 -0.113 C26 R30 26 R30 C27 C19 C 0 1 Y N N 33.981 -16.270 36.555 -4.685 -1.417 -1.352 C27 R30 27 R30 C28 C20 C 0 1 Y N N 33.013 -15.349 36.085 -5.691 -2.325 -1.530 C28 R30 28 R30 C29 C21 C 0 1 Y N N 31.663 -15.478 36.513 -6.544 -2.648 -0.482 C29 R30 29 R30 C30 C22 C 0 1 Y N N 31.288 -16.479 37.398 -6.389 -2.075 0.746 C30 R30 30 R30 H051 H1 H 0 0 N N N 38.605 -20.645 38.706 0.090 -1.962 0.486 H051 R30 31 R30 H061 H2 H 0 0 N N N 40.520 -19.508 39.827 2.174 -3.214 0.863 H061 R30 32 R30 H081 H3 H 0 0 N N N 42.250 -17.808 39.703 4.581 -3.455 0.071 H081 R30 33 R30 H101 H4 H 0 0 N N N 43.367 -15.896 40.717 6.980 -3.286 1.235 H101 R30 34 R30 H102 H5 H 0 0 N N N 44.188 -15.523 39.164 7.220 -3.134 -0.522 H102 R30 35 R30 H111 H6 H 0 0 N N N 44.105 -13.567 40.628 9.127 -2.156 0.724 H111 R30 36 R30 H112 H7 H 0 0 N N N 43.134 -13.311 39.139 8.251 -0.904 -0.188 H112 R30 37 R30 H113 H8 H 0 0 N N N 42.314 -13.684 40.692 8.011 -1.056 1.569 H113 R30 38 R30 H131 H9 H 0 0 N N N 40.377 -16.379 36.914 4.373 -0.171 -1.183 H131 R30 39 R30 H141 H10 H 0 0 N N N 38.477 -17.496 35.815 2.288 1.077 -1.567 H141 R30 40 R30 H151 H11 H 0 0 N N N 36.829 -21.272 35.029 0.633 1.439 -2.399 H151 R30 41 R30 H152 H12 H 0 0 N N N 38.156 -20.162 34.548 -1.101 1.678 -2.076 H152 R30 42 R30 H171 H13 H 0 0 N N N 40.680 -20.759 35.275 2.344 2.637 -0.874 H171 R30 43 R30 H191 H14 H 0 0 N N N 39.714 -24.530 37.712 -0.938 5.303 1.022 H191 R30 44 R30 H201 H15 H 0 0 N N N 37.420 -23.293 36.995 -1.832 3.362 -0.346 H201 R30 45 R30 H211 H16 H 0 0 N N N 36.076 -19.067 38.896 -2.359 1.756 0.056 H211 R30 46 R30 H212 H17 H 0 0 N N N 36.231 -17.654 37.797 -2.795 0.836 -1.405 H212 R30 47 R30 H271 H18 H 0 0 N N N 35.004 -16.202 36.217 -4.027 -1.171 -2.173 H271 R30 48 R30 H281 H19 H 0 0 N N N 33.297 -14.557 35.408 -5.825 -2.794 -2.493 H281 R30 49 R30 H291 H20 H 0 0 N N N 30.919 -14.787 36.144 -7.334 -3.367 -0.639 H291 R30 50 R30 H301 H21 H 0 0 N N N 30.259 -16.562 37.716 -7.059 -2.333 1.553 H301 R30 51 # 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 R30 O01 C02 DOUB N N 1 R30 C02 N03 SING N N 2 R30 C02 C21 SING N N 3 R30 N03 C04 SING N N 4 R30 N03 C15 SING N N 5 R30 C04 C05 DOUB Y N 6 R30 C04 C14 SING Y N 7 R30 C05 C06 SING Y N 8 R30 C06 C07 DOUB Y N 9 R30 C07 N08 SING N N 10 R30 C07 C13 SING Y N 11 R30 N08 C09 SING N N 12 R30 C09 C10 SING N N 13 R30 C09 O12 DOUB N N 14 R30 C10 C11 SING N N 15 R30 C13 C14 DOUB Y N 16 R30 C15 C16 SING N N 17 R30 C16 C17 DOUB Y N 18 R30 C16 C20 SING Y N 19 R30 C17 S18 SING Y N 20 R30 S18 C19 SING Y N 21 R30 C19 C20 DOUB Y N 22 R30 C21 N22 SING N N 23 R30 N22 N23 SING Y N 24 R30 N22 C26 SING Y N 25 R30 N23 N24 DOUB Y N 26 R30 N24 C25 SING Y N 27 R30 C25 C26 DOUB Y N 28 R30 C25 C30 SING Y N 29 R30 C26 C27 SING Y N 30 R30 C27 C28 DOUB Y N 31 R30 C28 C29 SING Y N 32 R30 C29 C30 DOUB Y N 33 R30 C05 H051 SING N N 34 R30 C06 H061 SING N N 35 R30 N08 H081 SING N N 36 R30 C10 H101 SING N N 37 R30 C10 H102 SING N N 38 R30 C11 H111 SING N N 39 R30 C11 H112 SING N N 40 R30 C11 H113 SING N N 41 R30 C13 H131 SING N N 42 R30 C14 H141 SING N N 43 R30 C15 H151 SING N N 44 R30 C15 H152 SING N N 45 R30 C17 H171 SING N N 46 R30 C19 H191 SING N N 47 R30 C20 H201 SING N N 48 R30 C21 H211 SING N N 49 R30 C21 H212 SING N N 50 R30 C27 H271 SING N N 51 R30 C28 H281 SING N N 52 R30 C29 H291 SING N N 53 R30 C30 H301 SING N N 54 # 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 R30 SMILES ACDLabs 12.01 "O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cscc2)Cn3nnc4c3cccc4" R30 InChI InChI 1.03 "InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)" R30 InChIKey InChI 1.03 TWIVXCFEBRGEKY-UHFFFAOYSA-N R30 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34" R30 SMILES CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34" R30 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3" R30 SMILES "OpenEye OEToolkits" 1.9.2 "CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3" # 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 R30 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide" R30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R30 "Create component" 2015-03-06 RCSB R30 "Initial release" 2015-06-17 RCSB #