data_JJH # _chem_comp.id JJH _chem_comp.name cadazolid _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 F2 N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-28 _chem_comp.pdbx_modified_date 2019-04-05 _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 585.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JJH _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 6QUL _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 JJH CAT C1 C 0 1 Y N N 184.766 173.300 170.137 -5.589 -0.087 -0.068 CAT JJH 1 JJH CAN C2 C 0 1 N N N 185.338 171.365 171.581 -5.497 -2.486 -0.533 CAN JJH 2 JJH CAQ C3 C 0 1 N N N 188.995 177.735 171.952 0.491 0.187 -0.711 CAQ JJH 3 JJH CBC C4 C 0 1 Y N N 185.188 175.951 169.356 -4.251 2.340 0.224 CBC JJH 4 JJH CAR C5 C 0 1 N N N 189.297 176.656 170.899 -0.264 0.997 -1.770 CAR JJH 5 JJH CAO C6 C 0 1 N N N 185.034 171.780 173.018 -6.199 -3.836 -0.366 CAO JJH 6 JJH CAU C7 C 0 1 N N N 188.281 175.600 171.019 -1.769 0.791 -1.585 CAU JJH 7 JJH CAW C8 C 0 1 Y N N 185.950 175.402 170.378 -3.545 1.174 -0.082 CAW JJH 8 JJH OAJ O1 O 0 1 N N N 196.049 180.611 175.500 8.646 -1.252 1.905 OAJ JJH 9 JJH CAY C9 C 0 1 N N N 190.089 178.814 171.890 1.994 0.436 -0.853 CAY JJH 10 JJH CBA C10 C 0 1 Y N N 184.003 173.866 169.117 -6.291 1.094 0.236 CBA JJH 11 JJH CAV C11 C 0 1 N N N 186.592 177.346 171.771 -1.486 0.430 0.794 CAV JJH 12 JJH OAI O2 O 0 1 N N N 199.217 183.868 173.024 12.646 -0.019 -0.999 OAI JJH 13 JJH CBB C12 C 0 1 N N N 182.790 171.816 168.831 -8.386 -0.295 0.227 CBB JJH 14 JJH CAX C13 C 0 1 N N N 183.561 171.267 169.847 -7.592 -1.384 -0.067 CAX JJH 15 JJH CAZ C14 C 0 1 Y N N 185.745 174.082 170.759 -4.209 -0.033 -0.228 CAZ JJH 16 JJH CAP C15 C 0 1 N N N 184.641 170.391 172.540 -5.922 -3.286 -1.767 CAP JJH 17 JJH CAS C16 C 0 1 N N N 187.638 178.384 171.645 0.027 0.625 0.681 CAS JJH 18 JJH NAK N1 N 0 1 N N N 184.543 172.020 170.503 -6.264 -1.281 -0.211 NAK JJH 19 JJH NAL N2 N 0 1 N N N 186.902 176.121 170.992 -2.162 1.225 -0.239 NAL JJH 20 JJH NAM N3 N 0 1 N N N 195.496 181.127 173.363 8.210 0.126 0.184 NAM JJH 21 JJH OAC O3 O 0 1 N N N 188.987 177.159 173.259 0.218 -1.204 -0.891 OAC JJH 22 JJH OAD O4 O 0 1 N N N 190.337 179.337 173.200 2.697 -0.318 0.137 OAD JJH 23 JJH OAE O5 O 0 1 N N N 182.367 173.677 167.564 -8.411 2.014 0.661 OAE JJH 24 JJH OAF O6 O 0 1 N N N 181.060 171.457 167.341 -10.352 -1.544 0.241 OAF JJH 25 JJH OAG O7 O 0 1 N N N 181.701 169.820 168.588 -10.606 0.622 0.664 OAG JJH 26 JJH OAH O8 O 0 1 N N N 197.574 181.572 174.052 10.329 -0.218 0.838 OAH JJH 27 JJH CBD C17 C 0 1 N N N 183.017 173.139 168.460 -7.753 1.023 0.397 CBD JJH 28 JJH CBE C18 C 0 1 Y N N 184.217 175.184 168.731 -5.608 2.304 0.380 CBE JJH 29 JJH CBF C19 C 0 1 N N N 181.820 171.012 168.228 -9.840 -0.450 0.376 CBF JJH 30 JJH CBG C20 C 0 1 Y N N 191.604 179.833 173.222 4.052 -0.209 0.149 CBG JJH 31 JJH CBH C21 C 0 1 Y N N 192.591 179.001 173.727 4.798 -0.915 1.085 CBH JJH 32 JJH CBI C22 C 0 1 Y N N 191.918 181.102 172.763 4.691 0.602 -0.776 CBI JJH 33 JJH CBJ C23 C 0 1 Y N N 194.231 180.713 173.318 6.813 0.013 0.173 CBJ JJH 34 JJH CBK C24 C 0 1 N N N 196.281 181.695 172.252 9.009 0.957 -0.730 CBK JJH 35 JJH CBL C25 C 0 1 N N R 197.202 182.531 173.054 10.460 0.714 -0.274 CBL JJH 36 JJH CBM C26 C 0 1 Y N N 193.906 179.440 173.772 6.176 -0.804 1.097 CBM JJH 37 JJH CBN C27 C 0 1 Y N N 193.236 181.541 172.810 6.068 0.713 -0.765 CBN JJH 38 JJH CBO C28 C 0 1 N N N 196.349 181.068 174.398 9.036 -0.500 1.034 CBO JJH 39 JJH CBP C29 C 0 1 N N N 198.355 183.078 172.206 11.280 0.089 -1.405 CBP JJH 40 JJH FAA F1 F 0 1 N N N 185.381 177.227 168.968 -3.590 3.510 0.363 FAA JJH 41 JJH FAB F2 F 0 1 N N N 192.276 177.815 174.148 4.176 -1.709 1.984 FAB JJH 42 JJH HAN H1 H 0 1 N N N 186.392 171.145 171.354 -4.432 -2.441 -0.305 HAN JJH 43 JJH HAS H2 H 0 1 N N N 190.297 176.233 171.076 -0.024 2.055 -1.657 HAS JJH 44 JJH HAT H3 H 0 1 N N N 189.258 177.097 169.892 0.031 0.661 -2.764 HAT JJH 45 JJH HAO H4 H 0 1 N N N 185.855 171.900 173.740 -5.596 -4.678 -0.028 HAO JJH 46 JJH HAP H5 H 0 1 N N N 184.256 172.531 173.219 -7.231 -3.826 -0.017 HAP JJH 47 JJH HAX H6 H 0 1 N N N 188.406 174.897 170.183 -2.309 1.378 -2.328 HAX JJH 48 JJH HAW H7 H 0 1 N N N 188.437 175.070 171.970 -2.009 -0.265 -1.711 HAW JJH 49 JJH HA2 H8 H 0 1 N N N 191.015 178.372 171.493 2.322 0.127 -1.845 HA2 JJH 50 JJH HA1 H9 H 0 1 N N N 189.760 179.629 171.229 2.201 1.497 -0.716 HA1 JJH 51 JJH HAY H10 H 0 1 N N N 185.639 177.761 171.410 -1.728 -0.624 0.657 HAY JJH 52 JJH HAZ H11 H 0 1 N N N 186.494 177.073 172.832 -1.822 0.754 1.779 HAZ JJH 53 JJH HAI H12 H 0 1 N N N 199.931 184.207 172.497 13.226 -0.408 -1.668 HAI JJH 54 JJH HA0 H13 H 0 1 N N N 183.400 170.239 170.137 -8.057 -2.351 -0.192 HA0 JJH 55 JJH HA3 H14 H 0 1 N N N 186.349 173.654 171.545 -3.657 -0.930 -0.466 HA3 JJH 56 JJH HAQ H15 H 0 1 N N N 183.580 170.139 172.394 -6.772 -2.914 -2.339 HAQ JJH 57 JJH HAR H16 H 0 1 N N N 185.179 169.508 172.914 -5.136 -3.766 -2.350 HAR JJH 58 JJH HAU H17 H 0 1 N N N 187.641 178.788 170.622 0.530 0.022 1.438 HAU JJH 59 JJH HAV H18 H 0 1 N N N 187.444 179.197 172.360 0.271 1.676 0.832 HAV JJH 60 JJH HAC H19 H 0 1 N N N 188.800 177.833 173.902 0.664 -1.777 -0.253 HAC JJH 61 JJH H1 H20 H 0 1 N N N 181.001 169.408 168.096 -11.557 0.470 0.753 H1 JJH 62 JJH HBE H21 H 0 1 N N N 183.622 175.614 167.938 -6.151 3.208 0.613 HBE JJH 63 JJH HBI H22 H 0 1 N N N 191.144 181.746 172.371 4.111 1.147 -1.507 HBI JJH 64 JJH HBL H23 H 0 1 N N N 195.662 182.295 171.569 8.872 0.631 -1.762 HBL JJH 65 JJH HBK H24 H 0 1 N N N 196.813 180.921 171.680 8.744 2.009 -0.622 HBK JJH 66 JJH HBM H25 H 0 1 N N N 196.653 183.370 173.506 10.917 1.646 0.060 HBM JJH 67 JJH HBN H26 H 0 1 N N N 194.678 178.792 174.160 6.756 -1.352 1.824 HBN JJH 68 JJH HBO H27 H 0 1 N N N 193.488 182.528 172.451 6.564 1.345 -1.487 HBO JJH 69 JJH HBP H28 H 0 1 N N N 197.950 183.700 171.394 11.214 0.717 -2.293 HBP JJH 70 JJH HBQ H29 H 0 1 N N N 198.924 182.240 171.777 10.889 -0.903 -1.632 HBQ JJH 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 JJH OAF CBF DOUB N N 1 JJH OAE CBD DOUB N N 2 JJH CBF OAG SING N N 3 JJH CBF CBB SING N N 4 JJH CBD CBB SING N N 5 JJH CBD CBA SING N N 6 JJH CBE CBA DOUB Y N 7 JJH CBE CBC SING Y N 8 JJH CBB CAX DOUB N N 9 JJH FAA CBC SING N N 10 JJH CBA CAT SING Y N 11 JJH CBC CAW DOUB Y N 12 JJH CAX NAK SING N N 13 JJH CAT NAK SING N N 14 JJH CAT CAZ DOUB Y N 15 JJH CAW CAZ SING Y N 16 JJH CAW NAL SING N N 17 JJH NAK CAN SING N N 18 JJH CAR CAU SING N N 19 JJH CAR CAQ SING N N 20 JJH NAL CAU SING N N 21 JJH NAL CAV SING N N 22 JJH CAN CAP SING N N 23 JJH CAN CAO SING N N 24 JJH CAS CAV SING N N 25 JJH CAS CAQ SING N N 26 JJH CAY CAQ SING N N 27 JJH CAY OAD SING N N 28 JJH CAQ OAC SING N N 29 JJH CBP OAI SING N N 30 JJH CBP CBL SING N N 31 JJH CBK CBL SING N N 32 JJH CBK NAM SING N N 33 JJH CAP CAO SING N N 34 JJH CBI CBN DOUB Y N 35 JJH CBI CBG SING Y N 36 JJH CBN CBJ SING Y N 37 JJH CBL OAH SING N N 38 JJH OAD CBG SING N N 39 JJH CBG CBH DOUB Y N 40 JJH CBJ NAM SING N N 41 JJH CBJ CBM DOUB Y N 42 JJH NAM CBO SING N N 43 JJH CBH CBM SING Y N 44 JJH CBH FAB SING N N 45 JJH OAH CBO SING N N 46 JJH CBO OAJ DOUB N N 47 JJH CAN HAN SING N N 48 JJH CAR HAS SING N N 49 JJH CAR HAT SING N N 50 JJH CAO HAO SING N N 51 JJH CAO HAP SING N N 52 JJH CAU HAX SING N N 53 JJH CAU HAW SING N N 54 JJH CAY HA2 SING N N 55 JJH CAY HA1 SING N N 56 JJH CAV HAY SING N N 57 JJH CAV HAZ SING N N 58 JJH OAI HAI SING N N 59 JJH CAX HA0 SING N N 60 JJH CAZ HA3 SING N N 61 JJH CAP HAQ SING N N 62 JJH CAP HAR SING N N 63 JJH CAS HAU SING N N 64 JJH CAS HAV SING N N 65 JJH OAC HAC SING N N 66 JJH OAG H1 SING N N 67 JJH CBE HBE SING N N 68 JJH CBI HBI SING N N 69 JJH CBK HBL SING N N 70 JJH CBK HBK SING N N 71 JJH CBL HBM SING N N 72 JJH CBM HBN SING N N 73 JJH CBN HBO SING N N 74 JJH CBP HBP SING N N 75 JJH CBP HBQ SING N N 76 # # 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 JJH InChI InChI 1.03 "InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1" JJH InChIKey InChI 1.03 XWFCFMXQTBGXQW-GOSISDBHSA-N JJH SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2" JJH SMILES CACTVS 3.385 "OC[CH]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2" JJH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1N2C[C@@H](OC2=O)CO)F)OCC3(CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)O" JJH SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1N2CC(OC2=O)CO)F)OCC3(CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)O" # _pdbx_chem_comp_identifier.comp_id JJH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-cyclopropyl-6-fluoranyl-7-[4-[[2-fluoranyl-4-[(5~{R})-5-(hydroxymethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]phenoxy]methyl]-4-oxidanyl-piperidin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JJH "Create component" 2019-02-28 RCSB JJH "Initial release" 2019-04-10 RCSB ##