data_Z0M # _chem_comp.id Z0M _chem_comp.name "N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-3-SULFANYLPROPANAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "GLCNACSTATIN F" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-26 _chem_comp.pdbx_modified_date 2021-03-01 _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 391.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z0M _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 2XPK _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 Z0M CAZ CAZ C 0 1 N N N 37.119 40.355 22.691 1.179 4.710 0.383 CAZ Z0M 1 Z0M CAN CAN C 0 1 N N N 36.620 41.631 22.022 1.928 3.671 -0.453 CAN Z0M 2 Z0M CAL CAL C 0 1 N N N 35.085 41.506 21.910 1.868 2.333 0.238 CAL Z0M 3 Z0M OAM OAM O 0 1 N N N 34.527 40.435 22.194 1.284 2.222 1.295 OAM Z0M 4 Z0M NAK NAK N 0 1 N N N 34.464 42.590 21.454 2.464 1.259 -0.319 NAK Z0M 5 Z0M CAB CAB C 0 1 N N R 32.326 42.882 22.684 3.599 -0.902 -0.082 CAB Z0M 6 Z0M OAG OAG O 0 1 N N N 32.225 44.277 22.932 4.797 -0.385 0.500 OAG Z0M 7 Z0M CAA CAA C 0 1 N N R 30.917 42.312 22.733 3.381 -2.342 0.391 CAA Z0M 8 Z0M OAH OAH O 0 1 N N N 30.376 42.536 24.030 4.577 -3.097 0.188 OAH Z0M 9 Z0M CAF CAF C 0 1 N N R 30.970 40.813 22.388 2.236 -2.975 -0.407 CAF Z0M 10 Z0M CAI CAI C 0 1 N N N 29.642 40.059 22.632 1.852 -4.316 0.222 CAI Z0M 11 Z0M OAJ OAJ O 0 1 N N N 28.640 40.708 21.870 0.866 -4.958 -0.589 OAJ Z0M 12 Z0M NAE NAE N 0 1 Y N N 31.383 40.713 20.963 1.083 -2.071 -0.376 NAE Z0M 13 Z0M CAQ CAQ C 0 1 Y N N 31.010 39.911 19.968 -0.215 -2.364 -0.670 CAQ Z0M 14 Z0M CAD CAD C 0 1 Y N N 32.348 41.592 20.438 1.137 -0.761 -0.040 CAD Z0M 15 Z0M NAO NAO N 0 1 Y N N 32.497 41.272 19.151 -0.062 -0.262 -0.117 NAO Z0M 16 Z0M CAP CAP C 0 1 Y N N 31.677 40.257 18.854 -0.917 -1.224 -0.502 CAP Z0M 17 Z0M CAR CAR C 0 1 N N N 31.553 39.540 17.488 -2.400 -1.059 -0.712 CAR Z0M 18 Z0M CAS CAS C 0 1 N N N 31.493 40.523 16.319 -3.034 -0.488 0.558 CAS Z0M 19 Z0M CAT CAT C 0 1 Y N N 30.079 41.091 16.212 -4.517 -0.323 0.349 CAT Z0M 20 Z0M CAU CAU C 0 1 Y N N 29.776 42.310 16.835 -5.379 -1.358 0.661 CAU Z0M 21 Z0M CAV CAV C 0 1 Y N N 28.491 42.830 16.736 -6.739 -1.206 0.469 CAV Z0M 22 Z0M CAW CAW C 0 1 Y N N 27.515 42.126 16.021 -7.238 -0.019 -0.035 CAW Z0M 23 Z0M CAC CAC C 0 1 N N S 32.995 42.710 21.304 2.405 -0.041 0.353 CAC Z0M 24 Z0M CAX CAX C 0 1 Y N N 27.805 40.913 15.408 -6.376 1.016 -0.346 CAX Z0M 25 Z0M CAY CAY C 0 1 Y N N 29.090 40.397 15.511 -5.016 0.866 -0.150 CAY Z0M 26 Z0M SAZ SAZ S 0 1 N N N 38.899 40.345 23.028 1.251 6.321 -0.449 SAZ Z0M 27 Z0M HAZ1 HAZ1 H 0 0 N N N 36.591 40.246 23.650 0.139 4.405 0.494 HAZ1 Z0M 28 Z0M HAZ2 HAZ2 H 0 0 N N N 36.921 39.529 21.992 1.643 4.788 1.366 HAZ2 Z0M 29 Z0M HAN1 HAN1 H 0 0 N N N 36.889 42.510 22.626 1.465 3.593 -1.437 HAN1 Z0M 30 Z0M HAN2 HAN2 H 0 0 N N N 37.077 41.760 21.030 2.969 3.975 -0.565 HAN2 Z0M 31 Z0M HAZ HAZ H 0 1 N N N 39.553 40.343 21.905 0.564 7.123 0.384 HAZ Z0M 32 Z0M HAK HAK H 0 1 N N N 35.026 43.376 21.195 2.931 1.348 -1.164 HAK Z0M 33 Z0M HAC HAC H 0 1 N N N 32.806 43.624 20.722 2.429 0.102 1.433 HAC Z0M 34 Z0M HAB HAB H 0 1 N N N 32.935 42.346 23.427 3.684 -0.885 -1.168 HAB Z0M 35 Z0M HAG HAG H 0 1 N N N 32.202 44.432 23.869 5.593 -0.884 0.270 HAG Z0M 36 Z0M HAA HAA H 0 1 N N N 30.265 42.808 21.998 3.128 -2.342 1.452 HAA Z0M 37 Z0M HAH HAH H 0 1 N N N 31.082 42.586 24.664 5.345 -2.753 0.664 HAH Z0M 38 Z0M HAF HAF H 0 1 N N N 31.689 40.323 23.061 2.552 -3.132 -1.438 HAF Z0M 39 Z0M HAI1 HAI1 H 0 0 N N N 29.738 39.010 22.316 2.735 -4.951 0.291 HAI1 Z0M 40 Z0M HAI2 HAI2 H 0 0 N N N 29.382 40.068 23.701 1.448 -4.147 1.220 HAI2 Z0M 41 Z0M HAJ HAJ H 0 1 N N N 27.874 40.853 22.412 0.575 -5.816 -0.249 HAJ Z0M 42 Z0M HAQ HAQ H 0 1 N N N 30.288 39.111 20.044 -0.607 -3.323 -0.977 HAQ Z0M 43 Z0M HAR1 HAR1 H 0 0 N N N 32.430 38.890 17.353 -2.576 -0.376 -1.543 HAR1 Z0M 44 Z0M HAR2 HAR2 H 0 0 N N N 30.616 38.964 17.493 -2.845 -2.028 -0.937 HAR2 Z0M 45 Z0M HAS1 HAS1 H 0 0 N N N 32.207 41.342 16.490 -2.858 -1.171 1.390 HAS1 Z0M 46 Z0M HAS2 HAS2 H 0 0 N N N 31.754 40.003 15.385 -2.588 0.481 0.783 HAS2 Z0M 47 Z0M HAU HAU H 0 1 N N N 30.536 42.841 17.388 -4.989 -2.285 1.055 HAU Z0M 48 Z0M HAY HAY H 0 1 N N N 29.327 39.452 15.045 -4.343 1.676 -0.389 HAY Z0M 49 Z0M HAV HAV H 0 1 N N N 28.247 43.771 17.207 -7.412 -2.015 0.712 HAV Z0M 50 Z0M HAW HAW H 0 1 N N N 26.518 42.533 15.944 -8.301 0.099 -0.185 HAW Z0M 51 Z0M HAX HAX H 0 1 N N N 27.042 40.380 14.860 -6.766 1.943 -0.740 HAX Z0M 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 Z0M CAZ CAN SING N N 1 Z0M CAZ SAZ SING N N 2 Z0M CAN CAL SING N N 3 Z0M CAL OAM DOUB N N 4 Z0M CAL NAK SING N N 5 Z0M NAK CAC SING N N 6 Z0M CAB OAG SING N N 7 Z0M CAB CAA SING N N 8 Z0M CAB CAC SING N N 9 Z0M CAA OAH SING N N 10 Z0M CAA CAF SING N N 11 Z0M CAF CAI SING N N 12 Z0M CAF NAE SING N N 13 Z0M CAI OAJ SING N N 14 Z0M NAE CAQ SING Y N 15 Z0M NAE CAD SING Y N 16 Z0M CAQ CAP DOUB Y N 17 Z0M CAD NAO DOUB Y N 18 Z0M CAD CAC SING N N 19 Z0M NAO CAP SING Y N 20 Z0M CAP CAR SING N N 21 Z0M CAR CAS SING N N 22 Z0M CAS CAT SING N N 23 Z0M CAT CAU SING Y N 24 Z0M CAT CAY DOUB Y N 25 Z0M CAU CAV DOUB Y N 26 Z0M CAV CAW SING Y N 27 Z0M CAW CAX DOUB Y N 28 Z0M CAX CAY SING Y N 29 Z0M CAZ HAZ1 SING N N 30 Z0M CAZ HAZ2 SING N N 31 Z0M CAN HAN1 SING N N 32 Z0M CAN HAN2 SING N N 33 Z0M SAZ HAZ SING N N 34 Z0M NAK HAK SING N N 35 Z0M CAC HAC SING N N 36 Z0M CAB HAB SING N N 37 Z0M OAG HAG SING N N 38 Z0M CAA HAA SING N N 39 Z0M OAH HAH SING N N 40 Z0M CAF HAF SING N N 41 Z0M CAI HAI1 SING N N 42 Z0M CAI HAI2 SING N N 43 Z0M OAJ HAJ SING N N 44 Z0M CAQ HAQ SING N N 45 Z0M CAR HAR1 SING N N 46 Z0M CAR HAR2 SING N N 47 Z0M CAS HAS1 SING N N 48 Z0M CAS HAS2 SING N N 49 Z0M CAU HAU SING N N 50 Z0M CAY HAY SING N N 51 Z0M CAV HAV SING N N 52 Z0M CAW HAW SING N N 53 Z0M CAX HAX SING N N 54 # # 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 Z0M SMILES ACDLabs 10.04 "O=C(NC2c1nc(cn1C(C(O)C2O)CO)CCc3ccccc3)CCS" Z0M SMILES_CANONICAL CACTVS 3.352 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)CCS)c2nc(CCc3ccccc3)cn12" Z0M SMILES CACTVS 3.352 "OC[CH]1[CH](O)[CH](O)[CH](NC(=O)CCS)c2nc(CCc3ccccc3)cn12" Z0M SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)NC(=O)CCS" Z0M SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CCc2cn3c(n2)C(C(C(C3CO)O)O)NC(=O)CCS" Z0M InChI InChI 1.03 "InChI=1S/C19H25N3O4S/c23-11-14-17(25)18(26)16(21-15(24)8-9-27)19-20-13(10-22(14)19)7-6-12-4-2-1-3-5-12/h1-5,10,14,16-18,23,25-27H,6-9,11H2,(H,21,24)/t14-,16-,17-,18-/m1/s1" Z0M InChIKey InChI 1.03 ZEEDRHPJCAOZKV-VDHUWJSZSA-N # # 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 Z0M "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-3-sulfanylpropanamide" Z0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-phenethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-3-sulfanyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z0M "Create component" 2010-08-26 EBI Z0M "Modify aromatic_flag" 2011-06-04 RCSB Z0M "Modify descriptor" 2011-06-04 RCSB Z0M "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z0M _pdbx_chem_comp_synonyms.name "GLCNACSTATIN F" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##