data_SH2 # _chem_comp.id SH2 _chem_comp.name "(R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-14 _chem_comp.pdbx_modified_date 2014-02-21 _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 366.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SH2 _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 4NE2 _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 SH2 CAZ CAZ C 0 1 Y N N -32.458 8.237 17.190 -5.698 -0.500 0.710 CAZ SH2 1 SH2 CAY CAY C 0 1 Y N N -32.964 9.474 17.329 -6.950 -0.523 0.117 CAY SH2 2 SH2 OAX OAX O 0 1 N N N -34.219 9.918 17.003 -7.902 -1.499 0.052 OAX SH2 3 SH2 CAW CAW C 0 1 N N N -34.227 11.323 17.300 -9.119 -0.824 -0.318 CAW SH2 4 SH2 OAV OAV O 0 1 N N N -32.939 11.625 17.895 -8.662 0.329 -1.049 OAV SH2 5 SH2 CAU CAU C 0 1 Y N N -32.228 10.467 17.844 -7.417 0.601 -0.560 CAU SH2 6 SH2 CAT CAT C 0 1 Y N N -30.964 10.252 18.232 -6.627 1.736 -0.638 CAT SH2 7 SH2 CAS CAS C 0 1 Y N N -30.382 8.992 18.113 -5.378 1.752 -0.045 CAS SH2 8 SH2 CAR CAR C 0 1 Y N N -31.150 7.962 17.580 -4.915 0.637 0.628 CAR SH2 9 SH2 CAQ CAQ C 0 1 N N N -30.612 6.684 17.446 -3.553 0.660 1.274 CAQ SH2 10 SH2 CAP CAP C 0 1 N N N -31.295 5.719 18.426 -2.505 0.175 0.270 CAP SH2 11 SH2 NAO NAO N 0 1 N N N -30.888 5.933 19.840 -1.181 0.197 0.898 NAO SH2 12 SH2 CAM CAM C 0 1 N N N -31.609 6.660 20.718 -0.097 -0.191 0.198 CAM SH2 13 SH2 OAN OAN O 0 1 N N N -32.644 7.261 20.429 -0.217 -0.559 -0.952 OAN SH2 14 SH2 CAL CAL C 0 1 N N N -31.074 6.693 22.165 1.265 -0.168 0.843 CAL SH2 15 SH2 CAK CAK C 0 1 N N N -29.888 7.637 22.318 2.313 -0.653 -0.160 CAK SH2 16 SH2 NAJ NAJ N 0 1 N N N -30.247 8.958 21.777 3.636 -0.631 0.467 NAJ SH2 17 SH2 CAH CAH C 0 1 N N N -29.699 10.121 22.157 4.721 -1.019 -0.233 CAH SH2 18 SH2 OAI OAI O 0 1 N N N -30.049 11.184 21.654 4.591 -1.474 -1.349 OAI SH2 19 SH2 CAF CAF C 0 1 N N R -28.628 10.045 23.273 6.095 -0.887 0.372 CAF SH2 20 SH2 OAG OAG O 0 1 N N N -29.301 9.921 24.535 5.976 -0.593 1.765 OAG SH2 21 SH2 CAB CAB C 0 1 N N N -27.624 11.233 23.317 6.853 0.244 -0.326 CAB SH2 22 SH2 CAA CAA C 0 1 N N N -28.290 12.592 23.016 7.110 -0.138 -1.785 CAA SH2 23 SH2 CAC CAC C 0 1 N N N -26.499 10.977 22.318 6.018 1.525 -0.274 CAC SH2 24 SH2 CAD CAD C 0 1 N N N -26.977 11.278 24.701 8.188 0.477 0.384 CAD SH2 25 SH2 OAE OAE O 0 1 N N N -27.358 12.454 25.402 8.896 1.534 -0.268 OAE SH2 26 SH2 H1 H1 H 0 1 N N N -33.070 7.451 16.773 -5.335 -1.368 1.240 H1 SH2 27 SH2 H2 H2 H 0 1 N N N -34.366 11.906 16.377 -9.733 -1.462 -0.954 H2 SH2 28 SH2 H3 H3 H 0 1 N N N -30.388 11.068 18.643 -6.986 2.609 -1.163 H3 SH2 29 SH2 H4 H4 H 0 1 N N N -29.363 8.820 18.426 -4.763 2.638 -0.107 H4 SH2 30 SH2 H5 H5 H 0 1 N N N -30.769 6.329 16.417 -3.316 1.677 1.584 H5 SH2 31 SH2 H6 H6 H 0 1 N N N -29.534 6.719 17.661 -3.553 0.004 2.145 H6 SH2 32 SH2 H7 H7 H 0 1 N N N -32.384 5.857 18.351 -2.743 -0.842 -0.041 H7 SH2 33 SH2 H8 H8 H 0 1 N N N -31.036 4.689 18.140 -2.505 0.830 -0.601 H8 SH2 34 SH2 H9 H9 H 0 1 N N N -30.036 5.516 20.156 -1.085 0.491 1.817 H9 SH2 35 SH2 H10 H10 H 0 1 N N N -31.881 7.027 22.834 1.502 0.849 1.154 H10 SH2 36 SH2 H11 H11 H 0 1 N N N -30.758 5.678 22.449 1.265 -0.823 1.714 H11 SH2 37 SH2 H12 H12 H 0 1 N N N -29.025 7.236 21.766 2.075 -1.670 -0.471 H12 SH2 38 SH2 H13 H13 H 0 1 N N N -29.630 7.734 23.383 2.313 0.002 -1.031 H13 SH2 39 SH2 H14 H14 H 0 1 N N N -30.955 8.990 21.071 3.733 -0.336 1.387 H14 SH2 40 SH2 H15 H15 H 0 1 N N N -28.041 9.132 23.098 6.640 -1.823 0.243 H15 SH2 41 SH2 H16 H16 H 0 1 N N N -28.659 9.873 25.233 5.501 0.228 1.954 H16 SH2 42 SH2 H17 H17 H 0 1 N N N -29.100 12.772 23.738 6.159 -0.227 -2.310 H17 SH2 43 SH2 H18 H18 H 0 1 N N N -27.541 13.393 23.098 7.717 0.632 -2.260 H18 SH2 44 SH2 H19 H19 H 0 1 N N N -28.704 12.580 21.997 7.637 -1.091 -1.823 H19 SH2 45 SH2 H20 H20 H 0 1 N N N -26.027 10.008 22.537 5.834 1.798 0.766 H20 SH2 46 SH2 H21 H21 H 0 1 N N N -26.911 10.963 21.298 6.557 2.331 -0.771 H21 SH2 47 SH2 H22 H22 H 0 1 N N N -25.748 11.776 22.399 5.066 1.360 -0.779 H22 SH2 48 SH2 H23 H23 H 0 1 N N N -27.296 10.397 25.276 8.005 0.749 1.423 H23 SH2 49 SH2 H24 H24 H 0 1 N N N -25.883 11.265 24.587 8.783 -0.436 0.347 H24 SH2 50 SH2 H25 H25 H 0 1 N N N -26.945 12.461 26.258 9.754 1.736 0.130 H25 SH2 51 SH2 H26 H26 H 0 1 N N N -35.037 11.557 18.007 -9.674 -0.519 0.570 H26 SH2 52 # 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 SH2 OAX CAW SING N N 1 SH2 OAX CAY SING N N 2 SH2 CAZ CAY DOUB Y N 3 SH2 CAZ CAR SING Y N 4 SH2 CAW OAV SING N N 5 SH2 CAY CAU SING Y N 6 SH2 CAQ CAR SING N N 7 SH2 CAQ CAP SING N N 8 SH2 CAR CAS DOUB Y N 9 SH2 CAU OAV SING N N 10 SH2 CAU CAT DOUB Y N 11 SH2 CAS CAT SING Y N 12 SH2 CAP NAO SING N N 13 SH2 NAO CAM SING N N 14 SH2 OAN CAM DOUB N N 15 SH2 CAM CAL SING N N 16 SH2 OAI CAH DOUB N N 17 SH2 NAJ CAH SING N N 18 SH2 NAJ CAK SING N N 19 SH2 CAH CAF SING N N 20 SH2 CAL CAK SING N N 21 SH2 CAC CAB SING N N 22 SH2 CAA CAB SING N N 23 SH2 CAF CAB SING N N 24 SH2 CAF OAG SING N N 25 SH2 CAB CAD SING N N 26 SH2 CAD OAE SING N N 27 SH2 CAZ H1 SING N N 28 SH2 CAW H2 SING N N 29 SH2 CAT H3 SING N N 30 SH2 CAS H4 SING N N 31 SH2 CAQ H5 SING N N 32 SH2 CAQ H6 SING N N 33 SH2 CAP H7 SING N N 34 SH2 CAP H8 SING N N 35 SH2 NAO H9 SING N N 36 SH2 CAL H10 SING N N 37 SH2 CAL H11 SING N N 38 SH2 CAK H12 SING N N 39 SH2 CAK H13 SING N N 40 SH2 NAJ H14 SING N N 41 SH2 CAF H15 SING N N 42 SH2 OAG H16 SING N N 43 SH2 CAA H17 SING N N 44 SH2 CAA H18 SING N N 45 SH2 CAA H19 SING N N 46 SH2 CAC H20 SING N N 47 SH2 CAC H21 SING N N 48 SH2 CAC H22 SING N N 49 SH2 CAD H23 SING N N 50 SH2 CAD H24 SING N N 51 SH2 OAE H25 SING N N 52 SH2 CAW H26 SING N N 53 # 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 SH2 SMILES ACDLabs 12.01 "O=C(NCCC(=O)NCCc1ccc2OCOc2c1)C(O)C(C)(C)CO" SH2 InChI InChI 1.03 "InChI=1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)20-8-6-15(22)19-7-5-12-3-4-13-14(9-12)26-11-25-13/h3-4,9,16,21,23H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t16-/m0/s1" SH2 InChIKey InChI 1.03 WTOXXQQUHIAOIP-INIZCTEOSA-N SH2 SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1" SH2 SMILES CACTVS 3.385 "CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1" SH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O" SH2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(CO)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)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 SH2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-(3-{[2-(1,3-benzodioxol-5-yl)ethyl]amino}-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide" SH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2,4-bis(oxidanyl)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SH2 "Create component" 2013-11-14 RCSB SH2 "Modify name" 2013-12-24 RCSB SH2 "Initial release" 2014-02-26 RCSB #