data_QI2 # _chem_comp.id QI2 _chem_comp.name "(2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 F2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 434.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QI2 _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 3QIZ _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 QI2 OAA OAA O 0 1 N N N -11.674 33.332 -15.012 -1.903 -3.908 -1.537 OAA QI2 1 QI2 NAB NAB N 0 1 N N N -10.488 33.685 -15.416 -1.801 -2.933 -0.514 NAB QI2 2 QI2 CAC CAC C 0 1 N N N -10.211 35.039 -15.773 -2.168 -1.660 -0.758 CAC QI2 3 QI2 OAD OAD O 0 1 N N N -11.003 35.955 -15.727 -2.499 -1.327 -1.877 OAD QI2 4 QI2 CAE CAE C 0 1 N N S -8.852 35.481 -16.240 -2.165 -0.648 0.358 CAE QI2 5 QI2 CAF CAF C 0 1 N N N -8.537 36.863 -15.694 -3.339 0.317 0.176 CAF QI2 6 QI2 CAG CAG C 0 1 N N R -8.664 37.008 -14.111 -4.655 -0.448 0.331 CAG QI2 7 QI2 CAH CAH C 0 1 Y N N -7.988 38.353 -13.650 -5.809 0.472 0.025 CAH QI2 8 QI2 CAI CAI C 0 1 Y N N -8.703 39.501 -13.647 -6.422 0.424 -1.213 CAI QI2 9 QI2 CAJ CAJ C 0 1 Y N N -8.049 40.679 -13.293 -7.480 1.267 -1.495 CAJ QI2 10 QI2 CAK CAK C 0 1 N N N -9.273 35.654 -17.691 -0.852 0.137 0.333 CAK QI2 11 QI2 OAL OAL O 0 1 N N N -8.177 35.808 -13.350 -4.772 -0.928 1.671 OAL QI2 12 QI2 CAM CAM C 0 1 Y N N -6.632 38.304 -13.351 -6.258 1.360 0.985 CAM QI2 13 QI2 CAN CAN C 0 1 Y N N -5.990 39.480 -12.987 -7.316 2.204 0.706 CAN QI2 14 QI2 CAO CAO C 0 1 Y N N -6.692 40.643 -12.970 -7.927 2.160 -0.536 CAO QI2 15 QI2 FAP FAP F 0 1 N N N -6.066 41.774 -12.630 -8.961 2.985 -0.811 FAP QI2 16 QI2 CAQ CAQ C 0 1 N N N -8.281 35.604 -18.823 0.314 -0.810 0.625 CAQ QI2 17 QI2 CAR CAR C 0 1 N N N -8.644 35.621 -12.036 -4.496 -2.323 1.814 CAR QI2 18 QI2 CAS CAS C 0 1 N N N -8.995 34.431 -20.756 1.585 0.888 1.792 CAS QI2 19 QI2 NAT NAT N 0 1 N N N -8.852 35.762 -20.171 1.568 -0.047 0.659 NAT QI2 20 QI2 CAU CAU C 0 1 N N N -10.172 36.423 -20.121 2.730 -0.944 0.699 CAU QI2 21 QI2 CAV CAV C 0 1 N N N -10.277 37.947 -20.156 4.009 -0.133 0.483 CAV QI2 22 QI2 CAW CAW C 0 1 N N N -9.029 38.756 -19.930 5.220 -1.069 0.525 CAW QI2 23 QI2 CAX CAX C 0 1 Y N N -9.074 40.160 -19.307 6.479 -0.270 0.312 CAX QI2 24 QI2 CAY CAY C 0 1 Y N N -9.295 41.297 -20.116 6.963 -0.070 -0.967 CAY QI2 25 QI2 CAZ CAZ C 0 1 Y N N -9.289 42.573 -19.562 8.118 0.663 -1.163 CAZ QI2 26 QI2 CBA CBA C 0 1 N N N -9.542 43.788 -20.433 8.645 0.880 -2.559 CBA QI2 27 QI2 CBB CBB C 0 1 Y N N -8.832 40.327 -17.939 7.148 0.268 1.397 CBB QI2 28 QI2 CBC CBC C 0 1 Y N N -8.824 41.610 -17.373 8.303 1.001 1.203 CBC QI2 29 QI2 CBD CBD C 0 1 Y N N -9.055 42.741 -18.177 8.791 1.197 -0.078 CBD QI2 30 QI2 FBE FBE F 0 1 N N N -9.033 43.961 -17.625 9.921 1.913 -0.269 FBE QI2 31 QI2 HAE HAE H 0 1 N N N -7.995 34.839 -15.990 -2.263 -1.162 1.315 HAE QI2 32 QI2 HAF HAF H 0 1 N N N -7.499 37.102 -15.969 -3.284 1.102 0.929 HAF QI2 33 QI2 HAFA HAFA H 0 0 N N N -9.243 37.572 -16.152 -3.292 0.762 -0.818 HAFA QI2 34 QI2 HAG HAG H 0 1 N N N -9.735 37.054 -13.863 -4.670 -1.291 -0.360 HAG QI2 35 QI2 HAI HAI H 0 1 N N N -9.750 39.504 -13.911 -6.074 -0.273 -1.961 HAI QI2 36 QI2 HAJ HAJ H 0 1 N N N -8.589 41.614 -13.269 -7.959 1.229 -2.463 HAJ QI2 37 QI2 HAK HAK H 0 1 N N N -9.985 34.839 -17.889 -0.717 0.587 -0.650 HAK QI2 38 QI2 HAM HAM H 0 1 N N N -6.089 37.372 -13.401 -5.781 1.395 1.953 HAM QI2 39 QI2 HAN HAN H 0 1 N N N -4.944 39.470 -12.720 -7.666 2.898 1.456 HAN QI2 40 QI2 HAQ HAQ H 0 1 N N N -7.562 36.422 -18.670 0.156 -1.294 1.589 HAQ QI2 41 QI2 HAR HAR H 0 1 N N N -8.201 34.706 -11.615 -5.184 -2.896 1.192 HAR QI2 42 QI2 HARA HARA H 0 0 N N N -8.357 36.485 -11.419 -3.471 -2.524 1.503 HARA QI2 43 QI2 HARB HARB H 0 0 N N N -9.740 35.526 -12.047 -4.623 -2.614 2.857 HARB QI2 44 QI2 HAS HAS H 0 1 N N N -9.421 34.518 -21.767 1.490 0.331 2.724 HAS QI2 45 QI2 HASA HASA H 0 0 N N N -8.008 33.948 -20.814 2.525 1.440 1.793 HASA QI2 46 QI2 HASB HASB H 0 0 N N N -9.664 33.824 -20.128 0.753 1.586 1.700 HASB QI2 47 QI2 HAU HAU H 0 1 N N N -10.725 36.061 -21.001 2.773 -1.439 1.669 HAU QI2 48 QI2 HAV HAV H 0 1 N N N -10.647 38.213 -21.157 3.966 0.361 -0.487 HAV QI2 49 QI2 HAW HAW H 0 1 N N N -8.406 38.153 -19.253 5.262 -1.563 1.496 HAW QI2 50 QI2 HAWA HAWA H 0 0 N N N -8.580 38.890 -20.925 5.127 -1.818 -0.261 HAWA QI2 51 QI2 HAY HAY H 0 1 N N N -9.470 41.174 -21.175 6.437 -0.487 -1.814 HAY QI2 52 QI2 HBA HBA H 0 1 N N N -10.620 44.003 -20.459 8.214 1.792 -2.971 HBA QI2 53 QI2 HBAA HBAA H 0 0 N N N -9.006 44.654 -20.018 9.730 0.973 -2.527 HBAA QI2 54 QI2 HBAB HBAB H 0 0 N N N -9.183 43.588 -21.454 8.371 0.032 -3.187 HBAB QI2 55 QI2 HBB HBB H 0 1 N N N -8.651 39.464 -17.316 6.767 0.115 2.396 HBB QI2 56 QI2 HBC HBC H 0 1 N N N -8.640 41.730 -16.316 8.825 1.422 2.050 HBC QI2 57 QI2 H27 H27 H 0 1 N N N -12.245 34.091 -15.004 -1.617 -4.791 -1.268 H27 QI2 58 QI2 H28 H28 H 0 1 N N N -9.762 33.000 -15.477 -1.468 -3.183 0.362 H28 QI2 59 QI2 H29 H29 H 0 1 N N N -9.731 36.652 -17.746 -0.882 0.920 1.090 H29 QI2 60 QI2 H30 H30 H 0 1 N N N -7.785 34.623 -18.786 0.371 -1.568 -0.157 H30 QI2 61 QI2 H31 H31 H 0 1 N N N -10.631 36.110 -19.172 2.638 -1.694 -0.087 H31 QI2 62 QI2 H32 H32 H 0 1 N N N -10.984 38.231 -19.362 4.102 0.616 1.269 H32 QI2 63 # 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 QI2 NAB OAA SING N N 1 QI2 CAC NAB SING N N 2 QI2 CAC OAD DOUB N N 3 QI2 CAE CAC SING N N 4 QI2 CAE CAF SING N N 5 QI2 CAE HAE SING N N 6 QI2 CAF CAG SING N N 7 QI2 CAF HAF SING N N 8 QI2 CAF HAFA SING N N 9 QI2 CAG CAH SING N N 10 QI2 CAG OAL SING N N 11 QI2 CAG HAG SING N N 12 QI2 CAH CAI DOUB Y N 13 QI2 CAH CAM SING Y N 14 QI2 CAI CAJ SING Y N 15 QI2 CAI HAI SING N N 16 QI2 CAJ CAO DOUB Y N 17 QI2 CAJ HAJ SING N N 18 QI2 CAK CAE SING N N 19 QI2 CAK HAK SING N N 20 QI2 OAL CAR SING N N 21 QI2 CAM CAN DOUB Y N 22 QI2 CAM HAM SING N N 23 QI2 CAN CAO SING Y N 24 QI2 CAN HAN SING N N 25 QI2 CAO FAP SING N N 26 QI2 CAQ CAK SING N N 27 QI2 CAQ HAQ SING N N 28 QI2 CAR HAR SING N N 29 QI2 CAR HARA SING N N 30 QI2 CAR HARB SING N N 31 QI2 CAS NAT SING N N 32 QI2 CAS HAS SING N N 33 QI2 CAS HASA SING N N 34 QI2 CAS HASB SING N N 35 QI2 NAT CAQ SING N N 36 QI2 NAT CAU SING N N 37 QI2 CAU HAU SING N N 38 QI2 CAV CAU SING N N 39 QI2 CAV CAW SING N N 40 QI2 CAV HAV SING N N 41 QI2 CAW CAX SING N N 42 QI2 CAW HAW SING N N 43 QI2 CAW HAWA SING N N 44 QI2 CAX CBB SING Y N 45 QI2 CAY CAX DOUB Y N 46 QI2 CAY CAZ SING Y N 47 QI2 CAY HAY SING N N 48 QI2 CAZ CBD DOUB Y N 49 QI2 CBA CAZ SING N N 50 QI2 CBA HBA SING N N 51 QI2 CBA HBAA SING N N 52 QI2 CBA HBAB SING N N 53 QI2 CBB CBC DOUB Y N 54 QI2 CBB HBB SING N N 55 QI2 CBC HBC SING N N 56 QI2 CBD CBC SING Y N 57 QI2 CBD FBE SING N N 58 QI2 OAA H27 SING N N 59 QI2 NAB H28 SING N N 60 QI2 CAK H29 SING N N 61 QI2 CAQ H30 SING N N 62 QI2 CAU H31 SING N N 63 QI2 CAV H32 SING N N 64 # 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 QI2 SMILES ACDLabs 12.01 "Fc1ccc(cc1C)CCCN(CCC(C(=O)NO)CC(OC)c2ccc(F)cc2)C" QI2 SMILES_CANONICAL CACTVS 3.370 "CO[C@H](C[C@H](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c2ccc(F)cc2" QI2 SMILES CACTVS 3.370 "CO[CH](C[CH](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c2ccc(F)cc2" QI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1F)CCC[N@](C)CC[C@@H](C[C@H](c2ccc(cc2)F)OC)C(=O)NO" QI2 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1F)CCCN(C)CCC(CC(c2ccc(cc2)F)OC)C(=O)NO" QI2 InChI InChI 1.03 "InChI=1S/C24H32F2N2O3/c1-17-15-18(6-11-22(17)26)5-4-13-28(2)14-12-20(24(29)27-30)16-23(31-3)19-7-9-21(25)10-8-19/h6-11,15,20,23,30H,4-5,12-14,16H2,1-3H3,(H,27,29)/t20-,23+/m0/s1" QI2 InChIKey InChI 1.03 VNXRIINFDPLDNI-NZQKXSOJSA-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 QI2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide" QI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,4R)-2-[2-[3-(4-fluoro-3-methyl-phenyl)propyl-methyl-amino]ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QI2 "Create component" 2011-02-03 RCSB QI2 "Modify aromatic_flag" 2011-06-04 RCSB QI2 "Modify descriptor" 2011-06-04 RCSB #