data_8SW # _chem_comp.id 8SW _chem_comp.name "~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H32 N6 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2018-03-16 _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 692.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SW _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 5NC3 _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 8SW OAM O1 O 0 1 N N N 0.926 29.945 -48.898 6.058 -4.772 0.165 OAM 8SW 1 8SW CBS C1 C 0 1 Y N N 0.231 29.204 -49.809 5.999 -4.073 1.327 CBS 8SW 2 8SW CBP C2 C 0 1 Y N N -1.029 28.746 -49.462 6.299 -4.696 2.535 CBP 8SW 3 8SW OAJ O2 O 0 1 N N N -1.461 29.058 -48.198 6.654 -6.009 2.553 OAJ 8SW 4 8SW CAT C3 C 0 1 Y N N -1.759 27.996 -50.389 6.237 -3.980 3.717 CAT 8SW 5 8SW CAQ C4 C 0 1 Y N N -1.218 27.720 -51.647 5.876 -2.642 3.707 CAQ 8SW 6 8SW CAW C5 C 0 1 Y N N 0.049 28.191 -51.983 5.576 -2.011 2.520 CAW 8SW 7 8SW CBV C6 C 0 1 Y N N 0.768 28.971 -51.072 5.640 -2.720 1.316 CBV 8SW 8 8SW CBK C7 C 0 1 N N N 2.054 29.381 -51.381 5.320 -2.048 0.042 CBK 8SW 9 8SW OAE O3 O 0 1 N N N 2.757 28.593 -52.000 5.377 -2.667 -1.003 OAE 8SW 10 8SW NBG N1 N 0 1 N N N 2.549 30.503 -50.811 4.964 -0.748 0.037 NBG 8SW 11 8SW CBX C8 C 0 1 N N S 3.993 30.808 -50.984 4.646 -0.081 -1.228 CBX 8SW 12 8SW CBL C9 C 0 1 N N N 4.808 29.881 -50.039 5.918 0.413 -1.869 CBL 8SW 13 8SW OAF O4 O 0 1 N N N 4.366 28.804 -49.639 6.984 0.227 -1.323 OAF 8SW 14 8SW NBB N2 N 0 1 N N N 6.044 30.310 -49.762 5.869 1.063 -3.049 NBB 8SW 15 8SW CAX C10 C 0 1 N N N 7.019 29.571 -48.948 7.105 1.543 -3.672 CAX 8SW 16 8SW CAN C11 C 0 1 N N N 8.277 30.360 -49.093 6.786 2.214 -4.943 CAN 8SW 17 8SW CAA C12 C 0 1 N N N 9.298 31.027 -49.060 6.531 2.748 -5.956 CAA 8SW 18 8SW CBA C13 C 0 1 N N N 4.351 32.296 -50.745 3.717 1.104 -0.960 CBA 8SW 19 8SW NBE N3 N 0 1 N N N 4.203 32.706 -49.330 2.534 0.641 -0.230 NBE 8SW 20 8SW C C14 C 0 1 N N N 5.219 32.846 -48.444 1.570 1.517 0.117 C 8SW 21 8SW O O5 O 0 1 N N N 6.396 32.576 -48.695 1.683 2.689 -0.175 O 8SW 22 8SW CA C15 C 0 1 N N S 4.806 33.335 -47.033 0.353 1.041 0.868 CA 8SW 23 8SW N N4 N 0 1 N N N 3.328 33.400 -46.952 -0.286 2.179 1.533 N 8SW 24 8SW CBJ C16 C 0 1 N N N 2.680 34.514 -47.335 -0.739 3.218 0.805 CBJ 8SW 25 8SW OAD O6 O 0 1 N N N 3.285 35.501 -47.751 -0.617 3.212 -0.405 OAD 8SW 26 8SW CBU C17 C 0 1 Y N N 1.274 34.491 -47.349 -1.383 4.364 1.475 CBU 8SW 27 8SW CAV C18 C 0 1 Y N N 0.589 35.708 -47.417 -1.525 4.375 2.865 CAV 8SW 28 8SW CAP C19 C 0 1 Y N N -0.806 35.746 -47.468 -2.127 5.447 3.488 CAP 8SW 29 8SW CAS C20 C 0 1 Y N N -1.545 34.567 -47.466 -2.593 6.517 2.743 CAS 8SW 30 8SW CBO C21 C 0 1 Y N N -0.876 33.349 -47.414 -2.460 6.521 1.365 CBO 8SW 31 8SW OAI O7 O 0 1 N N N -1.507 32.147 -47.420 -2.920 7.576 0.640 OAI 8SW 32 8SW CBR C22 C 0 1 Y N N 0.503 33.318 -47.367 -1.850 5.448 0.722 CBR 8SW 33 8SW OAL O8 O 0 1 N N N 1.082 32.089 -47.317 -1.717 5.448 -0.629 OAL 8SW 34 8SW CB C23 C 0 1 N N N 5.390 32.406 -45.954 -0.633 0.403 -0.112 CB 8SW 35 8SW NBD N5 N 0 1 N N N 4.951 31.004 -46.117 -1.865 0.048 0.596 NBD 8SW 36 8SW CBH C24 C 0 1 N N N 5.510 30.049 -45.362 -2.883 -0.531 -0.070 CBH 8SW 37 8SW OAB O9 O 0 1 N N N 6.399 30.307 -44.558 -2.779 -0.759 -1.257 OAB 8SW 38 8SW CAY C25 C 0 1 N N N 4.999 28.603 -45.544 -4.150 -0.896 0.659 CAY 8SW 39 8SW NBC N6 N 0 1 N N N 3.535 28.538 -45.297 -5.095 -1.507 -0.279 NBC 8SW 40 8SW CBI C26 C 0 1 N N N 2.983 28.238 -44.096 -6.305 -1.916 0.152 CBI 8SW 41 8SW OAC O10 O 0 1 N N N 3.671 27.976 -43.111 -6.612 -1.778 1.321 OAC 8SW 42 8SW CBT C27 C 0 1 Y N N 1.568 28.216 -43.986 -7.256 -2.531 -0.793 CBT 8SW 43 8SW CAU C28 C 0 1 Y N N 0.991 27.653 -42.837 -6.907 -2.691 -2.136 CAU 8SW 44 8SW CAO C29 C 0 1 Y N N -0.398 27.596 -42.650 -7.798 -3.267 -3.016 CAO 8SW 45 8SW CAR C30 C 0 1 Y N N -1.267 28.107 -43.611 -9.042 -3.689 -2.576 CAR 8SW 46 8SW CBN C31 C 0 1 Y N N -0.720 28.676 -44.762 -9.402 -3.537 -1.248 CBN 8SW 47 8SW OAH O11 O 0 1 N N N -1.473 29.206 -45.777 -10.625 -3.954 -0.824 OAH 8SW 48 8SW CBQ C32 C 0 1 Y N N 0.662 28.725 -44.937 -8.511 -2.962 -0.347 CBQ 8SW 49 8SW OAK O12 O 0 1 N N N 1.106 29.296 -46.092 -8.861 -2.812 0.956 OAK 8SW 50 8SW H1 H1 H 0 1 N N N 0.425 30.009 -48.093 5.227 -5.203 -0.078 H1 8SW 51 8SW H2 H2 H 0 1 N N N -0.798 29.573 -47.754 7.605 -6.161 2.464 H2 8SW 52 8SW H3 H3 H 0 1 N N N -2.742 27.630 -50.132 6.471 -4.466 4.653 H3 8SW 53 8SW H4 H4 H 0 1 N N N -1.784 27.140 -52.361 5.830 -2.091 4.635 H4 8SW 54 8SW H5 H5 H 0 1 N N N 0.476 27.954 -52.946 5.295 -0.969 2.518 H5 8SW 55 8SW H6 H6 H 0 1 N N N 1.957 31.113 -50.285 4.919 -0.254 0.870 H6 8SW 56 8SW H7 H7 H 0 1 N N N 4.278 30.560 -52.017 4.153 -0.786 -1.897 H7 8SW 57 8SW H8 H8 H 0 1 N N N 6.324 31.195 -50.135 5.016 1.212 -3.486 H8 8SW 58 8SW H9 H9 H 0 1 N N N 6.701 29.531 -47.896 7.599 2.248 -3.003 H9 8SW 59 8SW H10 H10 H 0 1 N N N 7.152 28.548 -49.330 7.768 0.699 -3.863 H10 8SW 60 8SW H11 H11 H 0 1 N N N 10.185 31.607 -49.031 6.303 3.226 -6.863 H11 8SW 61 8SW H12 H12 H 0 1 N N N 5.395 32.459 -51.050 4.242 1.851 -0.364 H12 8SW 62 8SW H13 H13 H 0 1 N N N 3.688 32.920 -51.362 3.409 1.546 -1.908 H13 8SW 63 8SW H14 H14 H 0 1 N N N 3.278 32.895 -49.001 2.444 -0.296 0.003 H14 8SW 64 8SW H15 H15 H 0 1 N N N 5.220 34.343 -46.883 0.652 0.305 1.614 H15 8SW 65 8SW H16 H16 H 0 1 N N N 2.812 32.614 -46.612 -0.383 2.184 2.498 H16 8SW 66 8SW H17 H17 H 0 1 N N N 1.147 36.633 -47.430 -1.164 3.543 3.452 H17 8SW 67 8SW H18 H18 H 0 1 N N N -1.315 36.698 -47.509 -2.235 5.453 4.562 H18 8SW 68 8SW H19 H19 H 0 1 N N N -2.624 34.597 -47.504 -3.064 7.353 3.239 H19 8SW 69 8SW H20 H20 H 0 1 N N N -0.862 31.450 -47.379 -2.267 8.277 0.507 H20 8SW 70 8SW H21 H21 H 0 1 N N N 2.027 32.184 -47.288 -0.894 5.848 -0.943 H21 8SW 71 8SW H22 H22 H 0 1 N N N 6.488 32.441 -46.014 -0.863 1.111 -0.909 H22 8SW 72 8SW H23 H23 H 0 1 N N N 5.065 32.765 -44.966 -0.190 -0.495 -0.542 H23 8SW 73 8SW H24 H24 H 0 1 N N N 4.244 30.771 -46.784 -1.948 0.230 1.546 H24 8SW 74 8SW H25 H25 H 0 1 N N N 5.209 28.271 -46.571 -3.920 -1.604 1.455 H25 8SW 75 8SW H26 H26 H 0 1 N N N 5.517 27.943 -44.832 -4.594 0.002 1.088 H26 8SW 76 8SW H27 H27 H 0 1 N N N 2.920 28.727 -46.063 -4.850 -1.617 -1.211 H27 8SW 77 8SW H28 H28 H 0 1 N N N 1.638 27.250 -42.072 -5.938 -2.364 -2.486 H28 8SW 78 8SW H29 H29 H 0 1 N N N -0.798 27.151 -41.751 -7.525 -3.389 -4.054 H29 8SW 79 8SW H30 H30 H 0 1 N N N -2.337 28.064 -43.469 -9.733 -4.138 -3.273 H30 8SW 80 8SW H31 H31 H 0 1 N N N -2.395 29.125 -45.563 -10.644 -4.871 -0.519 H31 8SW 81 8SW H32 H32 H 0 1 N N N 2.056 29.278 -46.110 -8.631 -3.567 1.515 H32 8SW 82 # 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 8SW OAE CBK DOUB N N 1 8SW CAW CAQ DOUB Y N 2 8SW CAW CBV SING Y N 3 8SW CAQ CAT SING Y N 4 8SW CBK CBV SING N N 5 8SW CBK NBG SING N N 6 8SW CBV CBS DOUB Y N 7 8SW CBX NBG SING N N 8 8SW CBX CBA SING N N 9 8SW CBX CBL SING N N 10 8SW CBA NBE SING N N 11 8SW CAT CBP DOUB Y N 12 8SW CBL NBB SING N N 13 8SW CBL OAF DOUB N N 14 8SW CBS CBP SING Y N 15 8SW CBS OAM SING N N 16 8SW NBB CAX SING N N 17 8SW CBP OAJ SING N N 18 8SW NBE C SING N N 19 8SW CAN CAA TRIP N N 20 8SW CAN CAX SING N N 21 8SW O C DOUB N N 22 8SW C CA SING N N 23 8SW OAD CBJ DOUB N N 24 8SW CAP CAS DOUB Y N 25 8SW CAP CAV SING Y N 26 8SW CAS CBO SING Y N 27 8SW OAI CBO SING N N 28 8SW CAV CBU DOUB Y N 29 8SW CBO CBR DOUB Y N 30 8SW CBR CBU SING Y N 31 8SW CBR OAL SING N N 32 8SW CBU CBJ SING N N 33 8SW CBJ N SING N N 34 8SW CA N SING N N 35 8SW CA CB SING N N 36 8SW NBD CB SING N N 37 8SW NBD CBH SING N N 38 8SW OAK CBQ SING N N 39 8SW OAH CBN SING N N 40 8SW CAY CBH SING N N 41 8SW CAY NBC SING N N 42 8SW CBH OAB DOUB N N 43 8SW NBC CBI SING N N 44 8SW CBQ CBN DOUB Y N 45 8SW CBQ CBT SING Y N 46 8SW CBN CAR SING Y N 47 8SW CBI CBT SING N N 48 8SW CBI OAC DOUB N N 49 8SW CBT CAU DOUB Y N 50 8SW CAR CAO DOUB Y N 51 8SW CAU CAO SING Y N 52 8SW OAM H1 SING N N 53 8SW OAJ H2 SING N N 54 8SW CAT H3 SING N N 55 8SW CAQ H4 SING N N 56 8SW CAW H5 SING N N 57 8SW NBG H6 SING N N 58 8SW CBX H7 SING N N 59 8SW NBB H8 SING N N 60 8SW CAX H9 SING N N 61 8SW CAX H10 SING N N 62 8SW CAA H11 SING N N 63 8SW CBA H12 SING N N 64 8SW CBA H13 SING N N 65 8SW NBE H14 SING N N 66 8SW CA H15 SING N N 67 8SW N H16 SING N N 68 8SW CAV H17 SING N N 69 8SW CAP H18 SING N N 70 8SW CAS H19 SING N N 71 8SW OAI H20 SING N N 72 8SW OAL H21 SING N N 73 8SW CB H22 SING N N 74 8SW CB H23 SING N N 75 8SW NBD H24 SING N N 76 8SW CAY H25 SING N N 77 8SW CAY H26 SING N N 78 8SW NBC H27 SING N N 79 8SW CAU H28 SING N N 80 8SW CAO H29 SING N N 81 8SW CAR H30 SING N N 82 8SW OAH H31 SING N N 83 8SW OAK H32 SING N N 84 # 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 8SW InChI InChI 1.03 ;InChI=1S/C32H32N6O12/c1-2-12-33-31(49)20(38-30(48)18-8-5-11-23(41)27(18)45)14-35-32(50)19(37-29(47)17-7-4-10-22(40)26(17)44)13-34-24(42)15-36-28(46)16-6-3-9-21(39)25(16)43/h1,3-11,19-20,39-41,43-45H,12-15H2,(H,33,49)(H,34,42)(H,35,50)(H,36,46)(H,37,47)(H,38,48)/t19-,20-/m0/s1 ; 8SW InChIKey InChI 1.03 XJMZSRWAQFOMTB-PMACEKPBSA-N 8SW SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NC[C@H](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O" 8SW SMILES CACTVS 3.385 "Oc1cccc(C(=O)NCC(=O)NC[CH](NC(=O)c2cccc(O)c2O)C(=O)NC[CH](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O" 8SW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O" 8SW SMILES "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)C(CNC(=O)C(CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)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 8SW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8SW "Create component" 2017-03-03 EBI 8SW "Initial release" 2018-03-21 RCSB #