data_FMM
# 
_chem_comp.id                                    FMM 
_chem_comp.name                                  N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 Cl F N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        581.058 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FMM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XKK 
_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 
FMM C1   C1   C  0 1 N N N 22.604 34.487 31.141 3.027  1.808  -10.875 C1   FMM 1  
FMM S2   S2   S  0 1 N N N 24.036 33.465 31.350 3.219  0.434  -9.706  S2   FMM 2  
FMM O3   O3   O  0 1 N N N 25.053 34.204 32.067 3.256  -0.787 -10.431 O3   FMM 3  
FMM O4   O4   O  0 1 N N N 24.543 33.077 30.053 4.267  0.743  -8.797  O4   FMM 4  
FMM C5   C5   C  0 1 N N N 23.587 31.980 32.291 1.630  0.559  -8.839  C5   FMM 5  
FMM C6   C6   C  0 1 N N N 22.061 31.836 32.324 1.547  -0.529 -7.768  C6   FMM 6  
FMM N7   N7   N  0 1 N N N 21.569 32.184 33.665 0.261  -0.429 -7.066  N7   FMM 7  
FMM C8   C8   C  0 1 N N N 20.914 31.019 34.265 0.246  -1.496 -6.057  C8   FMM 8  
FMM C9   C9   C  0 1 Y N N 19.416 31.208 34.223 -1.053 -1.449 -5.295  C9   FMM 9  
FMM C10  C10  C  0 1 Y N N 18.674 30.977 33.121 -2.183 -2.103 -5.630  C10  FMM 10 
FMM C11  C11  C  0 1 Y N N 17.445 31.237 33.421 -3.148 -1.785 -4.653  C11  FMM 11 
FMM C12  C12  C  0 1 Y N N 17.409 31.645 34.731 -2.550 -0.939 -3.772  C12  FMM 12 
FMM O13  O13  O  0 1 Y N N 18.655 31.653 35.363 -1.279 -0.745 -4.174  O13  FMM 13 
FMM C14  C14  C  0 1 Y N N 16.176 32.058 35.407 -3.184 -0.339 -2.580  C14  FMM 14 
FMM C15  C15  C  0 1 Y N N 14.958 31.986 34.735 -4.513 0.110  -2.648  C15  FMM 15 
FMM C16  C16  C  0 1 Y N N 13.807 32.402 35.359 -5.118 0.665  -1.565  C16  FMM 16 
FMM C17  C17  C  0 1 Y N N 13.849 32.890 36.664 -4.413 0.796  -0.359  C17  FMM 17 
FMM N18  N18  N  0 1 Y N N 12.683 33.305 37.276 -4.974 1.339  0.731   N18  FMM 18 
FMM C19  C19  C  0 1 Y N N 12.708 33.790 38.568 -4.292 1.449  1.846   C19  FMM 19 
FMM N20  N20  N  0 1 Y N N 13.899 33.863 39.260 -3.038 1.044  1.968   N20  FMM 20 
FMM C21  C21  C  0 1 Y N N 15.077 33.452 38.668 -2.387 0.493  0.952   C21  FMM 21 
FMM N22  N22  N  0 1 N N N 16.282 33.527 39.366 -1.081 0.074  1.091   N22  FMM 22 
FMM C23  C23  C  0 1 Y N N 16.332 33.843 40.735 -0.462 0.117  2.346   C23  FMM 23 
FMM C24  C24  C  0 1 Y N N 17.118 34.909 41.178 -1.199 -0.145 3.493   C24  FMM 24 
FMM C25  C25  C  0 1 Y N N 17.164 35.215 42.535 -0.589 -0.103 4.731   C25  FMM 25 
FMM C26  C26  C  0 1 Y N N 16.428 34.457 43.438 0.760  0.201  4.829   C26  FMM 26 
FMM O27  O27  O  0 1 N N N 16.446 34.747 44.828 1.361  0.242  6.049   O27  FMM 27 
FMM C28  C28  C  0 1 N N N 17.065 36.002 45.143 0.355  -0.067 7.015   C28  FMM 28 
FMM C29  C29  C  0 1 Y N N 16.085 37.181 44.984 0.958  -0.038 8.396   C29  FMM 29 
FMM C30  C30  C  0 1 Y N N 16.519 38.462 45.246 0.966  1.138  9.122   C30  FMM 30 
FMM C31  C31  C  0 1 Y N N 15.653 39.527 45.102 1.519  1.166  10.388  C31  FMM 31 
FMM C32  C32  C  0 1 Y N N 14.354 39.312 44.693 2.065  0.018  10.930  C32  FMM 32 
FMM C33  C33  C  0 1 Y N N 13.916 38.036 44.429 2.059  -1.160 10.204  C33  FMM 33 
FMM F34  F34  F  0 1 N N N 12.679 37.837 44.035 2.592  -2.283 10.733  F34  FMM 34 
FMM C35  C35  C  0 1 Y N N 14.772 36.966 44.573 1.499  -1.188 8.938   C35  FMM 35 
FMM C36  C36  C  0 1 Y N N 15.665 33.415 42.999 1.498  0.463  3.683   C36  FMM 36 
FMM CL3  CL3  CL 0 0 N N N 14.784 32.514 44.128 3.187  0.844  3.807   CL3  FMM 37 
FMM C38  C38  C  0 1 Y N N 15.607 33.098 41.660 0.889  0.417  2.444   C38  FMM 38 
FMM C39  C39  C  0 1 Y N N 15.053 32.959 37.349 -3.072 0.346  -0.280  C39  FMM 39 
FMM C40  C40  C  0 1 Y N N 16.220 32.545 36.731 -2.464 -0.227 -1.399  C40  FMM 40 
FMM H11A 1H1  H  0 0 N N N 22.846 35.458 30.649 3.919  1.883  -11.497 H11A FMM 41 
FMM H12  2H1  H  0 1 N N N 21.821 33.918 30.589 2.158  1.629  -11.507 H12  FMM 42 
FMM H13  3H1  H  0 1 N N N 22.228 34.890 32.110 2.890  2.738  -10.323 H13  FMM 43 
FMM H51  1H5  H  0 1 N N N 24.032 31.979 33.313 1.549  1.539  -8.369  H51  FMM 44 
FMM H52  2H5  H  0 1 N N N 24.088 31.065 31.898 0.816  0.430  -9.552  H52  FMM 45 
FMM H61  1H6  H  0 1 N N N 21.725 30.823 32.000 1.629  -1.509 -8.238  H61  FMM 46 
FMM H62  2H6  H  0 1 N N N 21.563 32.431 31.524 2.361  -0.400 -7.055  H62  FMM 47 
FMM HN7  HN7  H  0 1 N N N 20.961 33.003 33.651 0.273  0.445  -6.563  HN7  FMM 48 
FMM H81  1H8  H  0 1 N N N 21.284 30.812 35.296 0.344  -2.463 -6.549  H81  FMM 49 
FMM H82  2H8  H  0 1 N N N 21.232 30.063 33.787 1.077  -1.354 -5.366  H82  FMM 50 
FMM H10  H10  H  0 1 N N N 19.018 30.631 32.132 -2.321 -2.753 -6.481  H10  FMM 51 
FMM H11  H11  H  0 1 N N N 16.607 31.133 32.712 -4.167 -2.141 -4.614  H11  FMM 52 
FMM H15  H15  H  0 1 N N N 14.905 31.598 33.704 -5.062 0.013  -3.573  H15  FMM 53 
FMM H16  H16  H  0 1 N N N 12.850 32.344 34.813 -6.141 1.006  -1.633  H16  FMM 54 
FMM H19  H19  H  0 1 N N N 11.772 34.121 39.050 -4.776 1.891  2.704   H19  FMM 55 
FMM H22  H22  H  0 1 N N N 16.886 34.184 38.873 -0.590 -0.249 0.319   H22  FMM 56 
FMM H24  H24  H  0 1 N N N 17.701 35.508 40.458 -2.250 -0.382 3.417   H24  FMM 57 
FMM H25  H25  H  0 1 N N N 17.782 36.056 42.894 -1.162 -0.307 5.623   H25  FMM 58 
FMM H281 1H28 H  0 0 N N N 17.991 36.160 44.542 -0.447 0.667  6.954   H281 FMM 59 
FMM H282 2H28 H  0 0 N N N 17.519 35.986 46.161 -0.046 -1.060 6.815   H282 FMM 60 
FMM H30  H30  H  0 1 N N N 17.559 38.635 45.571 0.539  2.035  8.699   H30  FMM 61 
FMM H31  H31  H  0 1 N N N 16.000 40.552 45.314 1.525  2.086  10.955  H31  FMM 62 
FMM H32  H32  H  0 1 N N N 13.663 40.164 44.577 2.498  0.040  11.920  H32  FMM 63 
FMM H35  H35  H  0 1 N N N 14.409 35.946 44.361 1.493  -2.107 8.370   H35  FMM 64 
FMM H38  H38  H  0 1 N N N 14.983 32.251 41.330 1.463  0.620  1.552   H38  FMM 65 
FMM H40  H40  H  0 1 N N N 17.172 32.602 37.286 -1.443 -0.576 -1.347  H40  FMM 66 
# 
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 
FMM C1  S2   SING N N 1  
FMM C1  H11A SING N N 2  
FMM C1  H12  SING N N 3  
FMM C1  H13  SING N N 4  
FMM S2  O3   DOUB N N 5  
FMM S2  O4   DOUB N N 6  
FMM S2  C5   SING N N 7  
FMM C5  C6   SING N N 8  
FMM C5  H51  SING N N 9  
FMM C5  H52  SING N N 10 
FMM C6  N7   SING N N 11 
FMM C6  H61  SING N N 12 
FMM C6  H62  SING N N 13 
FMM N7  C8   SING N N 14 
FMM N7  HN7  SING N N 15 
FMM C8  C9   SING N N 16 
FMM C8  H81  SING N N 17 
FMM C8  H82  SING N N 18 
FMM C9  C10  DOUB Y N 19 
FMM C9  O13  SING Y N 20 
FMM C10 C11  SING Y N 21 
FMM C10 H10  SING N N 22 
FMM C11 C12  DOUB Y N 23 
FMM C11 H11  SING N N 24 
FMM C12 O13  SING Y N 25 
FMM C12 C14  SING N N 26 
FMM C14 C15  SING Y N 27 
FMM C14 C40  DOUB Y N 28 
FMM C15 C16  DOUB Y N 29 
FMM C15 H15  SING N N 30 
FMM C16 C17  SING Y N 31 
FMM C16 H16  SING N N 32 
FMM C17 N18  DOUB Y N 33 
FMM C17 C39  SING Y N 34 
FMM N18 C19  SING Y N 35 
FMM C19 N20  DOUB Y N 36 
FMM C19 H19  SING N N 37 
FMM N20 C21  SING Y N 38 
FMM C21 N22  SING N N 39 
FMM C21 C39  DOUB Y N 40 
FMM N22 C23  SING N N 41 
FMM N22 H22  SING N N 42 
FMM C23 C24  DOUB Y N 43 
FMM C23 C38  SING Y N 44 
FMM C24 C25  SING Y N 45 
FMM C24 H24  SING N N 46 
FMM C25 C26  DOUB Y N 47 
FMM C25 H25  SING N N 48 
FMM C26 O27  SING N N 49 
FMM C26 C36  SING Y N 50 
FMM O27 C28  SING N N 51 
FMM C28 C29  SING N N 52 
FMM C28 H281 SING N N 53 
FMM C28 H282 SING N N 54 
FMM C29 C30  DOUB Y N 55 
FMM C29 C35  SING Y N 56 
FMM C30 C31  SING Y N 57 
FMM C30 H30  SING N N 58 
FMM C31 C32  DOUB Y N 59 
FMM C31 H31  SING N N 60 
FMM C32 C33  SING Y N 61 
FMM C32 H32  SING N N 62 
FMM C33 F34  SING N N 63 
FMM C33 C35  DOUB Y N 64 
FMM C35 H35  SING N N 65 
FMM C36 CL3  SING N N 66 
FMM C36 C38  DOUB Y N 67 
FMM C38 H38  SING N N 68 
FMM C39 C40  SING Y N 69 
FMM C40 H40  SING N N 70 
# 
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 
FMM SMILES           ACDLabs              10.04 Fc1cccc(c1)COc2ccc(cc2Cl)Nc5ncnc4c5cc(c3oc(cc3)CNCCS(=O)(=O)C)cc4 
FMM InChI            InChI                1.02b 
InChI=1/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)/f/h35H 
FMM InChIKey         InChI                1.02b BCFGMOOMADDAQU-CSKMVECVCB 
FMM SMILES_CANONICAL CACTVS               3.341 C[S](=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2 
FMM SMILES           CACTVS               3.341 C[S](=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2 
FMM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F 
FMM SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F 
# 
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 
FMM "SYSTEMATIC NAME" ACDLabs              10.04 N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine 
FMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine 
# 
