data_PYW # _chem_comp.id PYW _chem_comp.name Pyridomycin _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-26 _chem_comp.pdbx_modified_date 2014-04-29 _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 540.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PYW _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 4BGE _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 PYW CAO CAO C 0 1 Y N N 10.673 -12.243 -42.605 -2.321 3.911 -0.659 CAO PYW 1 PYW CAK CAK C 0 1 Y N N 9.945 -11.996 -43.752 -2.655 5.210 -1.008 CAK PYW 2 PYW CAM CAM C 0 1 Y N N 8.576 -12.239 -43.760 -1.963 6.260 -0.435 CAM PYW 3 PYW NAT NAT N 0 1 Y N N 7.944 -12.721 -42.592 -0.995 6.037 0.432 NAT PYW 4 PYW CAQ CAQ C 0 1 Y N N 8.689 -12.967 -41.427 -0.650 4.815 0.788 CAQ PYW 5 PYW CBF CBF C 0 1 Y N N 10.057 -12.716 -41.449 -1.298 3.716 0.257 CBF PYW 6 PYW CAS CAS C 0 1 N N N 10.807 -12.933 -40.306 -0.898 2.322 0.670 CAS PYW 7 PYW CBL CBL C 0 1 N N S 10.853 -11.611 -39.495 -0.223 1.620 -0.502 CBL PYW 8 PYW NAV NAV N 0 1 N N N 11.476 -10.564 -40.335 0.032 0.199 -0.289 NAV PYW 9 PYW C C C 0 1 N N N 10.727 -9.510 -40.843 -0.057 -0.397 0.927 C PYW 10 PYW O O O 0 1 N N N 9.525 -9.438 -40.597 0.134 0.151 1.987 O PYW 11 PYW CBK CBK C 0 1 N N S 11.589 -11.832 -38.164 0.989 2.385 -1.003 CBK PYW 12 PYW OAJ OAJ O 0 1 N N N 12.945 -12.195 -38.426 0.762 3.792 -0.806 OAJ PYW 13 PYW CBJ CBJ C 0 1 N N R 11.502 -10.580 -37.267 2.319 2.009 -0.385 CBJ PYW 14 PYW CAD CAD C 0 1 N N N 11.667 -11.009 -35.811 2.326 2.157 1.133 CAD PYW 15 PYW CBD CBD C 0 1 N N N 12.413 -9.563 -37.659 2.777 0.632 -0.780 CBD PYW 16 PYW OAH OAH O 0 1 N N N 13.323 -9.768 -38.458 2.173 0.010 -1.622 OAH PYW 17 PYW OAX OAX O 0 1 N N N 12.087 -8.324 -37.231 3.890 0.128 -0.243 OAX PYW 18 PYW CBE CBE C 0 1 N N N 12.874 -7.289 -37.648 4.148 -1.194 -0.226 CBE PYW 19 PYW CAZ CAZ C 0 1 N N N 13.674 -6.691 -36.662 5.406 -1.641 -0.266 CAZ PYW 20 PYW CAB CAB C 0 1 N N N 14.535 -5.447 -36.980 5.677 -3.117 -0.407 CAB PYW 21 PYW CAR CAR C 0 1 N N N 13.765 -7.324 -35.258 6.554 -0.670 -0.171 CAR PYW 22 PYW CAA CAA C 0 1 N N N 12.672 -6.821 -34.310 7.022 -0.574 1.283 CAA PYW 23 PYW CBA CBA C 0 1 N N N 12.672 -6.854 -38.972 3.049 -2.175 -0.102 CBA PYW 24 PYW OAE OAE O 0 1 N N N 13.266 -5.888 -39.474 3.307 -3.362 -0.083 OAE PYW 25 PYW OG1 OG1 O 0 1 N N N 11.760 -7.620 -39.646 1.786 -1.738 -0.009 OG1 PYW 26 PYW CB CB C 0 1 N N R 11.649 -7.304 -41.014 0.719 -2.664 0.307 CB PYW 27 PYW CG2 CG2 C 0 1 N N N 10.575 -6.240 -41.248 0.217 -3.345 -0.967 CG2 PYW 28 PYW CA CA C 0 1 N N S 11.337 -8.602 -41.706 -0.428 -1.870 0.945 CA PYW 29 PYW N N N 0 1 N N N 10.489 -8.505 -42.903 -1.655 -2.068 0.175 N PYW 30 PYW CBB CBB C 0 1 N N N 10.948 -8.707 -44.131 -2.855 -1.894 0.763 CBB PYW 31 PYW OAF OAF O 0 1 N N N 12.111 -8.961 -44.390 -2.918 -1.485 1.906 OAF PYW 32 PYW CBH CBH C 0 1 Y N N 9.994 -8.770 -45.137 -4.095 -2.201 0.018 CBH PYW 33 PYW NAU NAU N 0 1 Y N N 10.422 -9.132 -46.365 -4.020 -2.751 -1.189 NAU PYW 34 PYW CAN CAN C 0 1 Y N N 9.512 -9.251 -47.415 -5.097 -3.039 -1.884 CAN PYW 35 PYW CAL CAL C 0 1 Y N N 8.150 -9.035 -47.208 -6.364 -2.778 -1.382 CAL PYW 36 PYW CAP CAP C 0 1 Y N N 7.687 -8.681 -45.937 -6.495 -2.206 -0.130 CAP PYW 37 PYW CBG CBG C 0 1 Y N N 8.609 -8.563 -44.900 -5.339 -1.915 0.591 CBG PYW 38 PYW OAI OAI O 0 1 N N N 8.209 -8.230 -43.637 -5.417 -1.358 1.825 OAI PYW 39 PYW HAO HAO H 0 1 N N N 11.738 -12.066 -42.604 -2.847 3.070 -1.087 HAO PYW 40 PYW HAK HAK H 0 1 N N N 10.435 -11.617 -44.636 -3.446 5.399 -1.719 HAK PYW 41 PYW HAM HAM H 0 1 N N N 7.998 -12.060 -44.655 -2.217 7.275 -0.702 HAM PYW 42 PYW HAQ HAQ H 0 1 N N N 8.211 -13.342 -40.534 0.147 4.672 1.501 HAQ PYW 43 PYW HAS1 HAS1 H 0 0 N N N 10.342 -13.725 -39.701 -0.205 2.376 1.509 HAS1 PYW 44 PYW HAS2 HAS2 H 0 0 N N N 11.828 -13.235 -40.583 -1.785 1.763 0.966 HAS2 PYW 45 PYW HBL HBL H 0 1 N N N 9.818 -11.316 -39.269 -0.974 1.669 -1.341 HBL PYW 46 PYW HAV HAV H 0 1 N N N 12.453 -10.616 -40.541 0.255 -0.373 -1.072 HAV PYW 47 PYW HBK HBK H 0 1 N N N 11.089 -12.658 -37.636 1.060 2.230 -2.096 HBK PYW 48 PYW HA HA H 0 1 N N N 12.299 -9.029 -42.025 -0.572 -2.190 1.973 HA PYW 49 PYW HAJ HAJ H 0 1 N N N 13.472 -11.410 -38.513 1.492 4.353 -1.101 HAJ PYW 50 PYW HBJ HBJ H 0 1 N N N 10.480 -10.186 -37.371 3.079 2.719 -0.779 HBJ PYW 51 PYW HAD1 HAD1 H 0 0 N N N 11.607 -10.125 -35.159 1.563 1.509 1.565 HAD1 PYW 52 PYW HAD2 HAD2 H 0 0 N N N 10.868 -11.716 -35.544 3.305 1.873 1.521 HAD2 PYW 53 PYW HAD3 HAD3 H 0 0 N N N 12.645 -11.495 -35.681 2.116 3.193 1.398 HAD3 PYW 54 PYW HAB1 HAB1 H 0 0 N N N 15.082 -5.138 -36.077 5.159 -3.499 -1.287 HAB1 PYW 55 PYW HAB2 HAB2 H 0 0 N N N 15.253 -5.692 -37.777 6.749 -3.280 -0.517 HAB2 PYW 56 PYW HAB3 HAB3 H 0 0 N N N 13.883 -4.626 -37.313 5.319 -3.638 0.480 HAB3 PYW 57 PYW HAR1 HAR1 H 0 0 N N N 13.670 -8.415 -35.357 7.377 -1.018 -0.795 HAR1 PYW 58 PYW HAR2 HAR2 H 0 0 N N N 14.746 -7.080 -34.825 6.229 0.312 -0.514 HAR2 PYW 59 PYW HAA1 HAA1 H 0 0 N N N 12.786 -7.304 -33.329 6.199 -0.226 1.907 HAA1 PYW 60 PYW HAA2 HAA2 H 0 0 N N N 12.761 -5.731 -34.194 7.347 -1.556 1.625 HAA2 PYW 61 PYW HAA3 HAA3 H 0 0 N N N 11.684 -7.066 -34.727 7.852 0.129 1.352 HAA3 PYW 62 PYW HB HB H 0 1 N N N 12.608 -6.921 -41.393 1.073 -3.416 1.010 HB PYW 63 PYW HG21 HG21 H 0 0 N N N 10.510 -6.013 -42.322 1.036 -3.892 -1.434 HG21 PYW 64 PYW HG22 HG22 H 0 0 N N N 9.604 -6.615 -40.894 -0.586 -4.039 -0.716 HG22 PYW 65 PYW HG23 HG23 H 0 0 N N N 10.838 -5.326 -40.696 -0.158 -2.591 -1.659 HG23 PYW 66 PYW H H H 0 1 N N N 9.523 -8.276 -42.786 -1.605 -2.324 -0.760 H PYW 67 PYW HAN HAN H 0 1 N N N 9.867 -9.514 -48.401 -4.995 -3.486 -2.862 HAN PYW 68 PYW HAL HAL H 0 1 N N N 7.454 -9.141 -48.027 -7.241 -3.020 -1.965 HAL PYW 69 PYW HAP HAP H 0 1 N N N 6.636 -8.503 -45.763 -7.471 -1.994 0.282 HAP PYW 70 PYW HAI HAI H 0 1 N N N 7.265 -8.122 -43.621 -5.500 -0.395 1.817 HAI PYW 71 # 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 PYW CAO CAK DOUB Y N 1 PYW CAO CBF SING Y N 2 PYW CAK CAM SING Y N 3 PYW CAM NAT DOUB Y N 4 PYW NAT CAQ SING Y N 5 PYW CAQ CBF DOUB Y N 6 PYW CBF CAS SING N N 7 PYW CAS CBL SING N N 8 PYW CBL NAV SING N N 9 PYW CBL CBK SING N N 10 PYW NAV C SING N N 11 PYW C O DOUB N N 12 PYW C CA SING N N 13 PYW CBK OAJ SING N N 14 PYW CBK CBJ SING N N 15 PYW CBJ CAD SING N N 16 PYW CBJ CBD SING N N 17 PYW CBD OAH DOUB N N 18 PYW CBD OAX SING N N 19 PYW OAX CBE SING N N 20 PYW CBE CAZ DOUB N Z 21 PYW CBE CBA SING N N 22 PYW CAZ CAB SING N N 23 PYW CAZ CAR SING N N 24 PYW CAR CAA SING N N 25 PYW CBA OAE DOUB N N 26 PYW CBA OG1 SING N N 27 PYW OG1 CB SING N N 28 PYW CB CG2 SING N N 29 PYW CB CA SING N N 30 PYW CA N SING N N 31 PYW N CBB SING N N 32 PYW CBB OAF DOUB N N 33 PYW CBB CBH SING N N 34 PYW CBH NAU SING Y N 35 PYW CBH CBG DOUB Y N 36 PYW NAU CAN DOUB Y N 37 PYW CAN CAL SING Y N 38 PYW CAL CAP DOUB Y N 39 PYW CAP CBG SING Y N 40 PYW CBG OAI SING N N 41 PYW CAO HAO SING N N 42 PYW CAK HAK SING N N 43 PYW CAM HAM SING N N 44 PYW CAQ HAQ SING N N 45 PYW CAS HAS1 SING N N 46 PYW CAS HAS2 SING N N 47 PYW CBL HBL SING N N 48 PYW NAV HAV SING N N 49 PYW CBK HBK SING N N 50 PYW CA HA SING N N 51 PYW OAJ HAJ SING N N 52 PYW CBJ HBJ SING N N 53 PYW CAD HAD1 SING N N 54 PYW CAD HAD2 SING N N 55 PYW CAD HAD3 SING N N 56 PYW CAB HAB1 SING N N 57 PYW CAB HAB2 SING N N 58 PYW CAB HAB3 SING N N 59 PYW CAR HAR1 SING N N 60 PYW CAR HAR2 SING N N 61 PYW CAA HAA1 SING N N 62 PYW CAA HAA2 SING N N 63 PYW CAA HAA3 SING N N 64 PYW CB HB SING N N 65 PYW CG2 HG21 SING N N 66 PYW CG2 HG22 SING N N 67 PYW CG2 HG23 SING N N 68 PYW N H SING N N 69 PYW CAN HAN SING N N 70 PYW CAL HAL SING N N 71 PYW CAP HAP SING N N 72 PYW OAI HAI SING N N 73 # 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 PYW SMILES ACDLabs 12.01 "O=C1OC(C(C(=O)NC(C(O)C(C(=O)O/C1=C(/C)CC)C)Cc2cccnc2)NC(=O)c3ncccc3O)C" PYW InChI InChI 1.03 "InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22+/m1/s1" PYW InChIKey InChI 1.03 WHIKSLGSXKIHCA-IGCCMALHSA-N PYW SMILES_CANONICAL CACTVS 3.370 "CCC(\C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O" PYW SMILES CACTVS 3.370 "CCC(C)=C1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3ncccc3O)[CH](C)OC1=O" PYW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(cccn3)O)C)/C" PYW SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=C1C(=O)OC(C(C(=O)NC(C(C(C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(cccn3)O)C)C" # 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 PYW "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2Z,5R,6S,9S,10S,11R)-2-(butan-2-ylidene)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]-3-hydroxypyridine-2-carboxamide" PYW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2Z,5R,6S,9S,10S,11R)-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-oxidanyl-pyridine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PYW "Create component" 2013-03-26 EBI PYW "Initial release" 2013-12-04 RCSB PYW "Other modification" 2014-04-29 EBI #