data_I4I # _chem_comp.id I4I _chem_comp.name "3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 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 2013-03-27 _chem_comp.pdbx_modified_date 2013-11-29 _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 528.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I4I _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 4BGI _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 I4I C C C 0 1 N N N -14.823 -30.379 10.153 -0.707 -0.263 0.735 C I4I 1 I4I N N N 0 1 N N N -16.433 -29.199 11.241 1.378 0.780 0.074 N I4I 2 I4I O O O 0 1 N N N -14.507 -29.454 9.394 -1.336 -0.694 1.672 O I4I 3 I4I CA CA C 0 1 N N S -16.139 -30.508 10.619 0.222 0.911 0.964 CA I4I 4 I4I CB CB C 0 1 N N R -17.116 -30.998 9.495 -0.510 2.221 0.681 CB I4I 5 I4I CAA CAA C 0 1 N N N -16.117 -34.270 5.337 -5.954 1.708 -1.336 CAA I4I 6 I4I CAB CAB C 0 1 N N N -18.168 -34.904 6.611 -4.524 3.644 -0.667 CAB I4I 7 I4I CAD CAD C 0 1 N N N -11.690 -34.090 7.774 -3.523 -2.654 0.853 CAD I4I 8 I4I OAE OAE O 0 1 N N N -16.890 -29.962 13.337 2.721 1.735 1.563 OAE I4I 9 I4I OAG OAG O 0 1 N N N -14.173 -34.100 9.778 -2.766 -0.039 -1.423 OAG I4I 10 I4I OAH OAH O 0 1 N N N -18.000 -33.550 8.936 -2.711 2.156 2.087 OAH I4I 11 I4I OAI OAI O 0 1 N N N -16.317 -26.816 10.867 5.179 2.059 1.216 OAI I4I 12 I4I OAJ OAJ O 0 1 N N N -11.947 -33.497 10.787 -2.189 -4.153 -1.177 OAJ I4I 13 I4I CAK CAK C 0 1 Y N N -13.573 -28.868 13.969 2.967 -1.704 1.722 CAK I4I 14 I4I CAL CAL C 0 1 Y N N -16.889 -25.131 14.058 5.805 1.148 -2.245 CAL I4I 15 I4I CAM CAM C 0 1 Y N N -13.455 -27.545 13.543 3.834 -2.442 0.940 CAM I4I 16 I4I CAN CAN C 0 1 Y N N -17.105 -26.242 14.872 4.520 0.764 -2.602 CAN I4I 17 I4I CAO CAO C 0 1 Y N N -12.941 -29.894 13.271 1.600 -1.888 1.574 CAO I4I 18 I4I CAP CAP C 0 1 Y N N -16.623 -25.312 12.703 6.049 1.590 -0.957 CAP I4I 19 I4I CAQ CAQ C 0 1 Y N N -12.060 -28.299 11.687 2.083 -3.514 -0.105 CAQ I4I 20 I4I CAR CAR C 0 1 N N N -11.569 -30.664 11.423 -0.319 -3.048 0.444 CAR I4I 21 I4I NAS NAS N 0 1 Y N N -12.700 -27.255 12.394 3.376 -3.313 0.062 NAS I4I 22 I4I NAT NAT N 0 1 Y N N -17.053 -27.532 14.312 3.533 0.812 -1.736 NAT I4I 23 I4I NAV NAV N 0 1 N N N -13.855 -31.266 10.636 -0.749 -0.789 -0.516 NAV I4I 24 I4I OAX OAX O 0 1 N N N -14.736 -33.568 7.616 -4.216 -0.012 0.265 OAX I4I 25 I4I CAY CAY C 0 1 N N N -16.745 -29.035 12.541 2.577 1.266 0.451 CAY I4I 26 I4I CBA CBA C 0 1 N N N -13.873 -33.622 8.682 -3.421 -0.642 -0.613 CBA I4I 27 I4I CBB CBB C 0 1 N N N -16.907 -33.192 8.499 -2.855 1.871 0.918 CBB I4I 28 I4I CBC CBC C 0 1 Y N N -12.192 -29.619 12.125 1.156 -2.812 0.641 CBC I4I 29 I4I CBD CBD C 0 1 Y N N -16.578 -26.603 12.185 4.987 1.633 -0.057 CBD I4I 30 I4I CBE CBE C 0 1 Y N N -16.820 -27.720 12.998 3.718 1.229 -0.488 CBE I4I 31 I4I CBF CBF C 0 1 N N N -16.626 -34.877 6.649 -4.554 2.131 -0.887 CBF I4I 32 I4I CBH CBH C 0 1 N N R -12.601 -33.054 8.448 -3.375 -2.151 -0.579 CBH I4I 33 I4I CBI CBI C 0 1 N N S -11.886 -32.526 9.730 -2.147 -2.714 -1.264 CBI I4I 34 I4I CBJ CBJ C 0 1 N N S -12.432 -31.166 10.235 -0.810 -2.230 -0.746 CBJ I4I 35 I4I CBL CBL C 0 1 N N R -16.038 -34.142 7.907 -4.202 1.420 0.417 CBL I4I 36 I4I OG1 OG1 O 0 1 N N N -16.426 -31.909 8.587 -1.806 1.941 0.084 OG1 I4I 37 I4I CG2 CG2 C 0 1 N N N -17.685 -29.838 8.676 0.320 3.084 -0.268 CG2 I4I 38 I4I HN HN H 0 1 N N N -16.398 -28.385 10.661 1.281 0.344 -0.787 HN I4I 39 I4I HA HA H 0 1 N N N -16.161 -31.270 11.412 0.567 0.886 1.999 HA I4I 40 I4I HB HB H 0 1 N N N -17.951 -31.527 9.977 -0.654 2.766 1.617 HB I4I 41 I4I HAA HAA H 0 1 N N N -15.017 -34.243 5.347 -6.206 2.216 -2.268 HAA I4I 42 I4I HAAA HAAA H 0 0 N N N -16.461 -34.884 4.491 -5.976 0.630 -1.493 HAAA I4I 43 I4I HAAB HAAB H 0 0 N N N -16.508 -33.247 5.230 -6.679 1.978 -0.568 HAAB I4I 44 I4I HAB HAB H 0 1 N N N -18.551 -35.337 7.547 -5.248 3.914 0.101 HAB I4I 45 I4I HABA HABA H 0 0 N N N -18.550 -33.879 6.499 -3.526 3.945 -0.347 HABA I4I 46 I4I HABB HABB H 0 0 N N N -18.503 -35.515 5.760 -4.775 4.152 -1.599 HABB I4I 47 I4I HAD HAD H 0 1 N N N -10.700 -33.646 7.593 -4.477 -2.318 1.259 HAD I4I 48 I4I HADA HADA H 0 0 N N N -11.584 -34.967 8.430 -3.487 -3.743 0.862 HADA I4I 49 I4I HADB HADB H 0 0 N N N -12.134 -34.400 6.816 -2.710 -2.259 1.463 HADB I4I 50 I4I HOAI HOAI H 0 0 N N N -16.325 -27.749 10.689 5.133 3.019 1.321 HOAI I4I 51 I4I HOAJ HOAJ H 0 0 N N N -12.760 -33.985 10.723 -2.965 -4.550 -1.595 HOAJ I4I 52 I4I HAK HAK H 0 1 N N N -14.159 -29.098 14.847 3.349 -0.995 2.443 HAK I4I 53 I4I HAL HAL H 0 1 N N N -16.928 -24.136 14.476 6.607 1.099 -2.966 HAL I4I 54 I4I HAM HAM H 0 1 N N N -13.940 -26.751 14.091 4.900 -2.305 1.049 HAM I4I 55 I4I HAN HAN H 0 1 N N N -17.311 -26.114 15.924 4.329 0.419 -3.607 HAN I4I 56 I4I HAO HAO H 0 1 N N N -13.031 -30.912 13.619 0.899 -1.325 2.172 HAO I4I 57 I4I HAP HAP H 0 1 N N N -16.454 -24.460 12.061 7.041 1.895 -0.656 HAP I4I 58 I4I HAQ HAQ H 0 1 N N N -11.470 -28.076 10.810 1.745 -4.235 -0.834 HAQ I4I 59 I4I HAR HAR H 0 1 N N N -10.605 -30.304 11.034 -0.496 -4.107 0.255 HAR I4I 60 I4I HARA HARA H 0 0 N N N -11.396 -31.502 12.114 -0.859 -2.744 1.341 HARA I4I 61 I4I HNAV HNAV H 0 0 N N N -14.131 -31.988 11.270 -0.730 -0.165 -1.289 HNAV I4I 62 I4I HBF HBF H 0 1 N N N -16.278 -35.920 6.690 -3.829 1.860 -1.655 HBF I4I 63 I4I HBH HBH H 0 1 N N N -12.706 -32.204 7.758 -4.266 -2.500 -1.145 HBH I4I 64 I4I HBI HBI H 0 1 N N N -10.830 -32.369 9.464 -2.211 -2.469 -2.339 HBI I4I 65 I4I HBJ HBJ H 0 1 N N N -12.342 -30.437 9.416 -0.075 -2.434 -1.577 HBJ I4I 66 I4I HBL HBL H 0 1 N N N -15.872 -34.933 8.653 -4.948 1.692 1.178 HBL I4I 67 I4I HG2 HG2 H 0 1 N N N -18.362 -30.231 7.903 0.454 2.558 -1.214 HG2 I4I 68 I4I HG2A HG2A H 0 0 N N N -18.241 -29.159 9.339 -0.195 4.027 -0.446 HG2A I4I 69 I4I HG2B HG2B H 0 0 N N N -16.861 -29.289 8.197 1.295 3.280 0.179 HG2B I4I 70 # 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 I4I C O DOUB N N 1 I4I C CA SING N N 2 I4I C NAV SING N N 3 I4I N CA SING N N 4 I4I N CAY SING N N 5 I4I CA CB SING N N 6 I4I CB OG1 SING N N 7 I4I CB CG2 SING N N 8 I4I CAA CBF SING N N 9 I4I CAB CBF SING N N 10 I4I CAD CBH SING N N 11 I4I OAE CAY DOUB N N 12 I4I OAG CBA DOUB N N 13 I4I OAH CBB DOUB N N 14 I4I OAI CBD SING N N 15 I4I OAJ CBI SING N N 16 I4I CAK CAM DOUB Y N 17 I4I CAK CAO SING Y N 18 I4I CAL CAN DOUB Y N 19 I4I CAL CAP SING Y N 20 I4I CAM NAS SING Y N 21 I4I CAN NAT SING Y N 22 I4I CAO CBC DOUB Y N 23 I4I CAP CBD DOUB Y N 24 I4I CAQ NAS DOUB Y N 25 I4I CAQ CBC SING Y N 26 I4I CAR CBC SING N N 27 I4I CAR CBJ SING N N 28 I4I NAT CBE DOUB Y N 29 I4I NAV CBJ SING N N 30 I4I OAX CBA SING N N 31 I4I OAX CBL SING N N 32 I4I CAY CBE SING N N 33 I4I CBA CBH SING N N 34 I4I CBB CBL SING N N 35 I4I CBB OG1 SING N N 36 I4I CBD CBE SING Y N 37 I4I CBF CBL SING N N 38 I4I CBH CBI SING N N 39 I4I CBI CBJ SING N N 40 I4I N HN SING N N 41 I4I CA HA SING N N 42 I4I CB HB SING N N 43 I4I CAA HAA SING N N 44 I4I CAA HAAA SING N N 45 I4I CAA HAAB SING N N 46 I4I CAB HAB SING N N 47 I4I CAB HABA SING N N 48 I4I CAB HABB SING N N 49 I4I CAD HAD SING N N 50 I4I CAD HADA SING N N 51 I4I CAD HADB SING N N 52 I4I OAI HOAI SING N N 53 I4I OAJ HOAJ SING N N 54 I4I CAK HAK SING N N 55 I4I CAL HAL SING N N 56 I4I CAM HAM SING N N 57 I4I CAN HAN SING N N 58 I4I CAO HAO SING N N 59 I4I CAP HAP SING N N 60 I4I CAQ HAQ SING N N 61 I4I CAR HAR SING N N 62 I4I CAR HARA SING N N 63 I4I NAV HNAV SING N N 64 I4I CBF HBF SING N N 65 I4I CBH HBH SING N N 66 I4I CBI HBI SING N N 67 I4I CBJ HBJ SING N N 68 I4I CBL HBL SING N N 69 I4I CG2 HG2 SING N N 70 I4I CG2 HG2A SING N N 71 I4I CG2 HG2B SING N N 72 # 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 I4I SMILES ACDLabs 12.01 "O=C1OC(C(C(=O)NC(C(O)C(C(=O)OC1C(C)C)C)Cc2cccnc2)NC(=O)c3ncccc3O)C" I4I InChI InChI 1.03 "InChI=1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22-/m1/s1" I4I InChIKey InChI 1.03 ZCNHOXIPSWXQHI-PMWBZGJESA-N I4I SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O" I4I SMILES CACTVS 3.370 "CC(C)[CH]1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3ncccc3O)[CH](C)OC1=O" I4I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)[C@H](OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O)Cc3cccnc3)O" I4I SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(NC(=O)C(C(OC(=O)C(OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O)Cc3cccnc3)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 I4I "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide" I4I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R,5R,6S,9S,10S,11R)-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-2-propan-2-yl-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 I4I "Create component" 2013-03-27 EBI I4I "Initial release" 2013-12-04 RCSB #