data_AG7
# 
_chem_comp.id                                    AG7 
_chem_comp.name                                  "4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H41 F N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-20 
_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                        600.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AG7 
_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        1CQQ 
_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 
AG7 C01  C01  C 0 1 N N N 5.449  -7.252  27.623 -0.342 0.774  -1.814  C01  AG7 1  
AG7 C02  C02  C 0 1 N N N 4.584  -6.612  28.720 0.436  0.488  -0.556  C02  AG7 2  
AG7 O03  O03  O 0 1 N N N 6.671  -7.218  27.705 -1.549 0.740  -1.797  O03  AG7 3  
AG7 C04  C04  C 0 1 N N R 5.449  -6.074  29.867 -0.534 0.187  0.587   C04  AG7 4  
AG7 C05  C05  C 0 1 N N N 4.530  -5.245  30.762 -1.386 -1.031 0.226   C05  AG7 5  
AG7 C06  C06  C 0 1 Y N N 4.311  -3.968  30.102 -2.429 -1.248 1.292   C06  AG7 6  
AG7 C07  C07  C 0 1 Y N N 5.396  -3.118  29.843 -3.604 -0.520 1.267   C07  AG7 7  
AG7 C08  C08  C 0 1 Y N N 5.190  -1.898  29.203 -4.561 -0.718 2.244   C08  AG7 8  
AG7 C09  C09  C 0 1 Y N N 3.908  -1.529  28.807 -4.343 -1.646 3.248   C09  AG7 9  
AG7 C10  C10  C 0 1 Y N N 2.839  -2.361  29.050 -3.166 -2.375 3.272   C10  AG7 10 
AG7 C11  C11  C 0 1 Y N N 3.046  -3.593  29.693 -2.212 -2.179 2.291   C11  AG7 11 
AG7 N12  N12  N 0 1 N N N 7.401  -7.112  30.965 0.849  0.908  2.506   N12  AG7 12 
AG7 C13  C13  C 0 1 N N R 8.049  -8.179  31.748 1.677  0.620  3.680   C13  AG7 13 
AG7 C14  C14  C 0 1 N N N 9.130  -8.925  30.971 0.792  0.095  4.812   C14  AG7 14 
AG7 C15  C15  C 0 1 N N S 8.553  -9.766  29.821 -0.102 1.225  5.325   C15  AG7 15 
AG7 C16  C16  C 0 1 N N N 9.598  -10.558 29.090 -1.267 1.446  4.385   C16  AG7 16 
AG7 N17  N17  N 0 1 N N N 9.100  -11.614 28.529 -2.408 1.572  5.088   N17  AG7 17 
AG7 O18  O18  O 0 1 N N N 10.793 -10.308 29.075 -1.186 1.498  3.176   O18  AG7 18 
AG7 C19  C19  C 0 1 N N N 8.603  -7.623  33.105 2.724  -0.436 3.319   C19  AG7 19 
AG7 C20  C20  C 0 1 N N N 7.452  -7.217  34.069 3.679  0.130  2.267   C20  AG7 20 
AG7 C21  C21  C 0 1 N N N 7.728  -7.687  35.522 4.779  -0.863 2.000   C21  AG7 21 
AG7 O22  O22  O 0 1 N N N 6.805  -7.329  36.388 5.739  -0.578 1.106   O22  AG7 22 
AG7 O23  O23  O 0 1 N N N 8.701  -8.357  35.821 4.797  -1.917 2.590   O23  AG7 23 
AG7 C47  C47  C 0 1 N N N 6.119  -7.194  30.649 0.244  -0.098 1.845   C47  AG7 24 
AG7 O48  O48  O 0 1 N N N 5.499  -8.209  30.955 0.326  -1.233 2.263   O48  AG7 25 
AG7 C50  C50  C 0 1 N N N 6.872  -7.797  37.761 6.800  -1.536 0.848   C50  AG7 26 
AG7 C53  C53  C 0 1 N N N 5.462  -7.712  38.373 7.755  -0.969 -0.202  C53  AG7 27 
AG7 C57  C57  C 0 1 N N S 4.728  -7.897  26.406 0.385  1.101  -3.092  C57  AG7 28 
AG7 N58  N58  N 0 1 N N N 5.664  -7.963  25.293 -0.410 0.648  -4.236  N58  AG7 29 
AG7 C59  C59  C 0 1 N N N 5.539  -7.195  24.238 0.203  0.264  -5.374  C59  AG7 30 
AG7 O60  O60  O 0 1 N N N 4.604  -6.414  24.222 1.415  0.294  -5.450  O60  AG7 31 
AG7 C78  C78  C 0 1 N N N 4.309  -9.372  26.606 0.597  2.613  -3.186  C78  AG7 32 
AG7 C81  C81  C 0 1 N N N 3.069  -9.635  25.736 -0.759 3.320  -3.176  C81  AG7 33 
AG7 F1   F1   F 0 1 N N N 3.709  -0.352  28.231 -5.278 -1.841 4.203   F1   AG7 34 
AG7 C82  C82  C 0 1 N N N 4.065  -9.871  28.036 1.428  3.086  -1.991  C82  AG7 35 
AG7 C83  C83  C 0 1 N N N 7.753  -11.910 29.032 -2.160 1.470  6.531   C83  AG7 36 
AG7 C84  C84  C 0 1 N N N 7.574  -10.892 30.188 -0.763 0.826  6.665   C84  AG7 37 
AG7 C1   C1   C 0 1 Y N N 6.512  -7.288  23.249 -0.602 -0.194 -6.532  C1   AG7 38 
AG7 C2   C2   C 0 1 Y N N 6.558  -6.365  22.213 -0.112 -0.629 -7.795  C2   AG7 39 
AG7 C3   C3   C 0 1 Y N N 7.719  -6.730  21.526 -1.232 -0.934 -8.490  C3   AG7 40 
AG7 O4   O4   O 0 1 Y N N 8.304  -7.776  22.114 -2.268 -0.689 -7.677  O4   AG7 41 
AG7 N5   N5   N 0 1 Y N N 7.529  -8.154  23.187 -1.907 -0.285 -6.596  N5   AG7 42 
AG7 C4   C4   C 0 1 N N N 8.294  -6.107  20.259 -1.300 -1.451 -9.904  C4   AG7 43 
AG7 H2   H2   H 0 1 N N N 3.915  -5.821  28.305 1.043  1.356  -0.299  H2   AG7 44 
AG7 H3   H3   H 0 1 N N N 3.804  -7.317  29.091 1.084  -0.373 -0.717  H3   AG7 45 
AG7 H27  H27  H 0 1 N N N 6.280  -5.450  29.463 -1.182 1.049  0.749   H27  AG7 46 
AG7 H28  H28  H 0 1 N N N 3.580  -5.771  31.015 -1.875 -0.861 -0.731  H28  AG7 47 
AG7 H29  H29  H 0 1 N N N 4.918  -5.135  31.801 -0.748 -1.912 0.157   H29  AG7 48 
AG7 H30  H30  H 0 1 N N N 6.416  -3.410  30.144 -3.774 0.203  0.484   H30  AG7 49 
AG7 H31  H31  H 0 1 N N N 6.041  -1.224  29.009 -5.478 -0.148 2.225   H31  AG7 50 
AG7 H33  H33  H 0 1 N N N 1.830  -2.044  28.733 -2.995 -3.099 4.055   H33  AG7 51 
AG7 H34  H34  H 0 1 N N N 2.201  -4.277  29.879 -1.294 -2.747 2.309   H34  AG7 52 
AG7 H49  H49  H 0 1 N N N 7.865  -6.270  30.623 0.737  1.823  2.205   H49  AG7 53 
AG7 H91  H91  H 0 1 N N N 7.256  -8.930  31.970 2.179  1.532  4.004   H91  AG7 54 
AG7 H35  H35  H 0 1 N N N 9.914  -8.224  30.601 0.172  -0.719 4.440   H35  AG7 55 
AG7 H36  H36  H 0 1 N N N 9.754  -9.550  31.651 1.420  -0.268 5.626   H36  AG7 56 
AG7 H94  H94  H 0 1 N N N 8.055  -8.949  29.248 0.472  2.143  5.442   H94  AG7 57 
AG7 H39  H39  H 0 1 N N N 9.655  -12.111 27.832 -3.282 1.714  4.692   H39  AG7 58 
AG7 H191 1H19 H 0 0 N N N 9.301  -8.346  33.586 2.225  -1.319 2.919   H191 AG7 59 
AG7 H192 2H19 H 0 0 N N N 9.313  -6.779  32.940 3.287  -0.709 4.211   H192 AG7 60 
AG7 H41  H41  H 0 1 N N N 7.254  -6.120  34.027 4.112  1.061  2.634   H41  AG7 61 
AG7 H42  H42  H 0 1 N N N 6.465  -7.585  33.702 3.131  0.323  1.345   H42  AG7 62 
AG7 H51  H51  H 0 1 N N N 7.314  -8.816  37.845 6.367  -2.467 0.482   H51  AG7 63 
AG7 H52  H52  H 0 1 N N N 7.634  -7.250  38.363 7.347  -1.729 1.771   H52  AG7 64 
AG7 H53  H53  H 0 1 N N N 5.513  -8.071  39.427 8.551  -1.688 -0.396  H53  AG7 65 
AG7 H54  H54  H 0 1 N N N 5.019  -6.692  38.289 7.207  -0.777 -1.125  H54  AG7 66 
AG7 H56  H56  H 0 1 N N N 4.699  -8.258  37.770 8.188  -0.038 0.163   H56  AG7 67 
AG7 H77  H77  H 0 1 N N N 3.823  -7.264  26.246 1.351  0.597  -3.099  H77  AG7 68 
AG7 H61  H61  H 0 1 N N N 6.465  -8.592  25.249 -1.377 0.624  -4.175  H61  AG7 69 
AG7 H79  H79  H 0 1 N N N 5.204  -9.961  26.300 1.123  2.850  -4.110  H79  AG7 70 
AG7 H82  H82  H 0 1 N N N 2.766  -10.698 25.880 -0.607 4.398  -3.242  H82  AG7 71 
AG7 H84  H84  H 0 1 N N N 2.238  -8.919  25.940 -1.350 2.983  -4.027  H84  AG7 72 
AG7 H85  H85  H 0 1 N N N 3.230  -9.373  24.664 -1.285 3.084  -2.251  H85  AG7 73 
AG7 H86  H86  H 0 1 N N N 3.762  -10.934 28.180 0.901  2.849  -1.066  H86  AG7 74 
AG7 H87  H87  H 0 1 N N N 4.970  -9.663  28.653 2.394  2.582  -1.998  H87  AG7 75 
AG7 H88  H88  H 0 1 N N N 3.314  -9.209  28.528 1.579  4.163  -2.057  H88  AG7 76 
AG7 H89  H89  H 0 1 N N N 6.951  -11.877 28.257 -2.914 0.837  7.000   H89  AG7 77 
AG7 H90  H90  H 0 1 N N N 7.589  -12.974 29.321 -2.164 2.461  6.985   H90  AG7 78 
AG7 H92  H92  H 0 1 N N N 7.719  -11.318 31.207 -0.839 -0.257 6.755   H92  AG7 79 
AG7 H93  H93  H 0 1 N N N 6.523  -10.557 30.352 -0.218 1.248  7.509   H93  AG7 80 
AG7 H8   H8   H 0 1 N N N 5.850  -5.548  21.991 0.914  -0.698 -8.122  H8   AG7 81 
AG7 H5   H5   H 0 1 N N N 9.220  -6.398  19.710 -1.271 -2.541 -9.895  H5   AG7 82 
AG7 H6   H6   H 0 1 N N N 7.473  -6.141  19.505 -2.227 -1.117 -10.369 H6   AG7 83 
AG7 H7   H7   H 0 1 N N N 8.402  -5.019  20.479 -0.451 -1.070 -10.472 H7   AG7 84 
# 
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 
AG7 C01 C02  SING N N 1  
AG7 C01 O03  DOUB N N 2  
AG7 C01 C57  SING N N 3  
AG7 C02 C04  SING N N 4  
AG7 C02 H2   SING N N 5  
AG7 C02 H3   SING N N 6  
AG7 C04 C05  SING N N 7  
AG7 C04 C47  SING N N 8  
AG7 C04 H27  SING N N 9  
AG7 C05 C06  SING N N 10 
AG7 C05 H28  SING N N 11 
AG7 C05 H29  SING N N 12 
AG7 C06 C07  DOUB Y N 13 
AG7 C06 C11  SING Y N 14 
AG7 C07 C08  SING Y N 15 
AG7 C07 H30  SING N N 16 
AG7 C08 C09  DOUB Y N 17 
AG7 C08 H31  SING N N 18 
AG7 C09 C10  SING Y N 19 
AG7 C09 F1   SING N N 20 
AG7 C10 C11  DOUB Y N 21 
AG7 C10 H33  SING N N 22 
AG7 C11 H34  SING N N 23 
AG7 N12 C13  SING N N 24 
AG7 N12 C47  SING N N 25 
AG7 N12 H49  SING N N 26 
AG7 C13 C14  SING N N 27 
AG7 C13 C19  SING N N 28 
AG7 C13 H91  SING N N 29 
AG7 C14 C15  SING N N 30 
AG7 C14 H35  SING N N 31 
AG7 C14 H36  SING N N 32 
AG7 C15 C16  SING N N 33 
AG7 C15 C84  SING N N 34 
AG7 C15 H94  SING N N 35 
AG7 C16 N17  SING N N 36 
AG7 C16 O18  DOUB N N 37 
AG7 N17 C83  SING N N 38 
AG7 N17 H39  SING N N 39 
AG7 C19 C20  SING N N 40 
AG7 C19 H191 SING N N 41 
AG7 C19 H192 SING N N 42 
AG7 C20 C21  SING N N 43 
AG7 C20 H41  SING N N 44 
AG7 C20 H42  SING N N 45 
AG7 C21 O22  SING N N 46 
AG7 C21 O23  DOUB N N 47 
AG7 O22 C50  SING N N 48 
AG7 C47 O48  DOUB N N 49 
AG7 C50 C53  SING N N 50 
AG7 C50 H51  SING N N 51 
AG7 C50 H52  SING N N 52 
AG7 C53 H53  SING N N 53 
AG7 C53 H54  SING N N 54 
AG7 C53 H56  SING N N 55 
AG7 C57 N58  SING N N 56 
AG7 C57 C78  SING N N 57 
AG7 C57 H77  SING N N 58 
AG7 N58 C59  SING N N 59 
AG7 N58 H61  SING N N 60 
AG7 C59 O60  DOUB N N 61 
AG7 C59 C1   SING N N 62 
AG7 C78 C81  SING N N 63 
AG7 C78 C82  SING N N 64 
AG7 C78 H79  SING N N 65 
AG7 C81 H82  SING N N 66 
AG7 C81 H84  SING N N 67 
AG7 C81 H85  SING N N 68 
AG7 C82 H86  SING N N 69 
AG7 C82 H87  SING N N 70 
AG7 C82 H88  SING N N 71 
AG7 C83 C84  SING N N 72 
AG7 C83 H89  SING N N 73 
AG7 C83 H90  SING N N 74 
AG7 C84 H92  SING N N 75 
AG7 C84 H93  SING N N 76 
AG7 C1  C2   SING Y N 77 
AG7 C1  N5   DOUB Y N 78 
AG7 C2  C3   DOUB Y N 79 
AG7 C2  H8   SING N N 80 
AG7 C3  O4   SING Y N 81 
AG7 C3  C4   SING N N 82 
AG7 O4  N5   SING Y N 83 
AG7 C4  H5   SING N N 84 
AG7 C4  H6   SING N N 85 
AG7 C4  H7   SING N N 86 
# 
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 
AG7 SMILES           ACDLabs              10.04 O=C(NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccc(F)cc2)C(C)C)c3noc(c3)C 
AG7 InChI            InChI                1.02b 
;InChI=1/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24+,28-/m0/s1/f/h33-35H
;
AG7 InChIKey         InChI                1.02b LMIUALQNZXJHOG-ASQWDIHNDI 
AG7 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3 
AG7 SMILES           CACTVS               3.341 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(=O)[CH](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3 
AG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)CC(=O)[C@H](C(C)C)NC(=O)c3cc(on3)C 
AG7 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)CC(=O)C(C(C)C)NC(=O)c3cc(on3)C 
# 
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 
AG7 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate"           
AG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (4R)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-4-oxo-heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate" 
# 
