data_C47
# 
_chem_comp.id                                    C47 
_chem_comp.name                                  "METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C27 H43 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        489.647 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C47 
_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        2V16 
_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 
C47 C1   C1   C 0 1 N N N 15.046 43.641 70.821 15.046 43.641 70.821 C1   C47 1  
C47 O2   O2   O 0 1 N N N 15.065 45.160 70.722 15.065 45.160 70.722 O2   C47 2  
C47 C3   C3   C 0 1 N N N 14.067 45.728 71.581 14.067 45.728 71.581 C3   C47 3  
C47 O4   O4   O 0 1 N N N 13.510 44.949 72.393 13.510 44.949 72.393 O4   C47 4  
C47 C5   C5   C 0 1 N N R 13.611 47.137 71.547 13.611 47.137 71.547 C5   C47 5  
C47 C6   C6   C 0 1 N N N 14.003 47.479 72.968 14.003 47.479 72.968 C6   C47 6  
C47 C7   C7   C 0 1 Y N N 13.500 48.817 73.336 13.500 48.817 73.336 C7   C47 7  
C47 C8   C8   C 0 1 Y N N 14.295 49.779 74.056 14.295 49.779 74.056 C8   C47 8  
C47 C9   C9   C 0 1 Y N N 13.673 51.138 74.323 13.673 51.138 74.323 C9   C47 9  
C47 C10  C10  C 0 1 Y N N 12.419 51.522 73.845 12.419 51.522 73.845 C10  C47 10 
C47 C11  C11  C 0 1 Y N N 11.682 50.616 73.060 11.682 50.616 73.060 C11  C47 11 
C47 C12  C12  C 0 1 Y N N 12.248 49.242 72.760 12.248 49.242 72.760 C12  C47 12 
C47 N13  N13  N 0 1 N N N 11.530 48.168 71.971 11.530 48.168 71.971 N13  C47 13 
C47 C14  C14  C 0 1 N N N 12.167 46.963 71.600 12.167 46.963 71.600 C14  C47 14 
C47 C15  C15  C 0 1 N N N 10.171 48.320 71.629 10.171 48.320 71.629 C15  C47 15 
C47 O16  O16  O 0 1 N N N 9.543  49.324 72.006 9.543  49.324 72.006 O16  C47 16 
C47 C17  C17  C 0 1 N N N 9.486  47.302 70.710 9.486  47.302 70.710 C17  C47 17 
C47 C18  C18  C 0 1 N N N 8.928  48.084 69.623 8.928  48.084 69.623 C18  C47 18 
C47 C19  C19  C 0 1 N N N 9.914  48.972 68.973 9.914  48.972 68.973 C19  C47 19 
C47 C20  C20  C 0 1 N N N 7.756  49.004 70.032 7.756  49.004 70.032 C20  C47 20 
C47 C21  C21  C 0 1 N N N 8.464  47.155 68.622 8.464  47.155 68.622 C21  C47 21 
C47 C22  C22  C 0 1 N N S 7.443  46.243 69.284 7.443  46.243 69.284 C22  C47 22 
C47 N23  N23  N 0 1 N N N 8.247  44.903 69.506 8.247  44.903 69.506 N23  C47 23 
C47 C24  C24  C 0 1 N N S 6.266  45.900 68.356 6.266  45.900 68.356 C24  C47 24 
C47 O25  O25  O 0 1 N N N 6.983  44.873 67.557 6.983  44.873 67.557 O25  C47 25 
C47 C26  C26  C 0 1 N N N 5.193  45.264 69.368 5.193  45.264 69.368 C26  C47 26 
C47 C27  C27  C 0 1 N N R 4.043  44.772 68.495 4.043  44.772 68.495 C27  C47 27 
C47 C28  C28  C 0 1 N N N 3.276  43.662 69.278 3.276  43.662 69.278 C28  C47 28 
C47 C29  C29  C 0 1 N N N 3.315  46.040 67.972 3.315  46.040 67.972 C29  C47 29 
C47 O30  O30  O 0 1 N N N 3.535  47.102 68.428 3.535  47.102 68.428 O30  C47 30 
C47 N31  N31  N 0 1 N N N 2.500  45.994 66.996 2.500  45.994 66.996 N31  C47 31 
C47 C32  C32  C 0 1 N N N 1.996  47.124 66.253 1.996  47.124 66.253 C32  C47 32 
C47 C33  C33  C 0 1 N N N 3.130  47.868 65.880 3.130  47.868 65.880 C33  C47 33 
C47 C34  C34  C 0 1 N N N 2.792  48.456 64.571 2.792  48.456 64.571 C34  C47 34 
C47 C35  C35  C 0 1 N N N 1.674  49.496 65.032 1.674  49.496 65.032 C35  C47 35 
C47 H1C1 1H1C H 0 0 N N N 15.041 43.207 69.810 15.041 43.207 69.810 H1C1 C47 36 
C47 H1C2 2H1C H 0 0 N N N 15.940 43.298 71.363 15.940 43.298 71.363 H1C2 C47 37 
C47 H1C3 3H1C H 0 0 N N N 14.143 43.320 71.361 14.143 43.320 71.361 H1C3 C47 38 
C47 H5   H5   H 0 1 N N N 13.951 47.813 70.748 13.951 47.813 70.748 H5   C47 39 
C47 H6C1 1H6C H 0 0 N N N 13.572 46.732 73.650 13.572 46.732 73.650 H6C1 C47 40 
C47 H6C2 2H6C H 0 0 N N N 15.100 47.478 73.045 15.100 47.478 73.045 H6C2 C47 41 
C47 H141 1H14 H 0 0 N N N 11.806 46.657 70.607 11.806 46.657 70.607 H141 C47 42 
C47 H142 2H14 H 0 0 N N N 11.931 46.193 72.350 11.931 46.193 72.350 H142 C47 43 
C47 H8   H8   H 0 1 N N N 15.294 49.543 74.392 15.294 49.543 74.392 H8   C47 44 
C47 H9   H9   H 0 1 N N N 14.232 51.847 74.916 14.232 51.847 74.916 H9   C47 45 
C47 H10  H10  H 0 1 N N N 12.021 52.499 74.074 12.021 52.499 74.074 H10  C47 46 
C47 H11  H11  H 0 1 N N N 10.715 50.899 72.672 10.715 50.899 72.672 H11  C47 47 
C47 H171 1H17 H 0 0 N N N 10.210 46.565 70.332 10.210 46.565 70.332 H171 C47 48 
C47 H172 2H17 H 0 0 N N N 8.712  46.729 71.241 8.712  46.729 71.241 H172 C47 49 
C47 H191 1H19 H 0 0 N N N 9.588  49.193 67.946 9.588  49.193 67.946 H191 C47 50 
C47 H192 2H19 H 0 0 N N N 9.993  49.910 69.542 9.993  49.910 69.542 H192 C47 51 
C47 H193 3H19 H 0 0 N N N 10.895 48.474 68.948 10.895 48.474 68.948 H193 C47 52 
C47 H201 1H20 H 0 0 N N N 7.819  49.223 71.108 7.819  49.223 71.108 H201 C47 53 
C47 H202 2H20 H 0 0 N N N 7.812  49.944 69.463 7.812  49.944 69.463 H202 C47 54 
C47 H203 3H20 H 0 0 N N N 6.802  48.500 69.816 6.802  48.500 69.816 H203 C47 55 
C47 H211 1H21 H 0 0 N N N 8.000  47.699 67.786 8.000  47.699 67.786 H211 C47 56 
C47 H212 2H21 H 0 0 N N N 9.303  46.568 68.220 9.303  46.569 68.220 H212 C47 57 
C47 H22  H22  H 0 1 N N N 7.026  46.717 70.185 7.026  46.717 70.185 H22  C47 58 
C47 H231 1H23 H 0 0 N N N 8.417  44.466 68.623 8.417  44.465 68.623 H231 C47 59 
C47 H232 2H23 H 0 0 N N N 9.119  45.108 69.950 9.119  45.107 69.950 H232 C47 60 
C47 H24  H24  H 0 1 N N N 5.756  46.659 67.745 5.756  46.659 67.745 H24  C47 61 
C47 H25  H25  H 0 1 N N N 7.136  45.204 66.680 7.136  45.204 66.680 H25  C47 62 
C47 H261 1H26 H 0 0 N N N 5.637  44.431 69.934 5.637  44.431 69.934 H261 C47 63 
C47 H262 2H26 H 0 0 N N N 4.851  46.001 70.110 4.851  46.001 70.110 H262 C47 64 
C47 H27  H27  H 0 1 N N N 4.302  44.236 67.570 4.302  44.236 67.570 H27  C47 65 
C47 H281 1H28 H 0 0 N N N 3.095  42.803 68.615 3.095  42.803 68.615 H281 C47 66 
C47 H282 2H28 H 0 0 N N N 3.878  43.339 70.140 3.878  43.339 70.140 H282 C47 67 
C47 H283 3H28 H 0 0 N N N 2.314  44.061 69.631 2.314  44.061 69.631 H283 C47 68 
C47 H31  H31  H 0 1 N N N 2.178  45.089 66.717 2.178  45.089 66.717 H31  C47 69 
C47 H321 1H32 H 0 0 N N N 1.439  46.790 65.365 1.439  46.790 65.365 H321 C47 70 
C47 H322 2H32 H 0 0 N N N 1.297  47.725 66.854 1.297  47.725 66.854 H322 C47 71 
C47 H331 1H33 H 0 0 N N N 3.346  48.653 66.620 3.346  48.653 66.620 H331 C47 72 
C47 H332 2H33 H 0 0 N N N 4.032  47.241 65.827 4.032  47.241 65.827 H332 C47 73 
C47 H341 1H34 H 0 0 N N N 3.651  48.938 64.082 3.651  48.938 64.082 H341 C47 74 
C47 H342 2H34 H 0 0 N N N 2.469  47.734 63.806 2.469  47.734 63.806 H342 C47 75 
C47 H351 1H35 H 0 0 N N N 1.812  49.735 66.097 1.812  49.735 66.097 H351 C47 76 
C47 H352 2H35 H 0 0 N N N 1.761  50.416 64.435 1.761  50.416 64.435 H352 C47 77 
C47 H353 3H35 H 0 0 N N N 0.678  49.054 64.882 0.678  49.054 64.882 H353 C47 78 
# 
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 
C47 C1  O2   SING N N 1  
C47 O2  C3   SING N N 2  
C47 C3  O4   DOUB N N 3  
C47 C3  C5   SING N N 4  
C47 C5  C6   SING N N 5  
C47 C5  C14  SING N N 6  
C47 C6  C7   SING N N 7  
C47 C7  C8   SING N N 8  
C47 C7  C12  DOUB N N 9  
C47 C8  C9   DOUB N N 10 
C47 C9  C10  SING N N 11 
C47 C10 C11  DOUB N N 12 
C47 C11 C12  SING N N 13 
C47 C12 N13  SING Y N 14 
C47 N13 C14  SING Y N 15 
C47 N13 C15  SING Y N 16 
C47 C15 O16  DOUB N N 17 
C47 C15 C17  SING Y N 18 
C47 C17 C18  SING N N 19 
C47 C18 C19  SING Y N 20 
C47 C18 C20  SING N N 21 
C47 C18 C21  SING Y N 22 
C47 C21 C22  SING N N 23 
C47 C22 N23  SING N N 24 
C47 C22 C24  SING N N 25 
C47 C24 O25  SING N N 26 
C47 C24 C26  SING N N 27 
C47 C26 C27  SING N N 28 
C47 C27 C28  SING N N 29 
C47 C27 C29  SING N N 30 
C47 C29 O30  DOUB N N 31 
C47 C29 N31  SING N N 32 
C47 N31 C32  SING N N 33 
C47 C32 C33  SING N N 34 
C47 C33 C34  SING N N 35 
C47 C34 C35  SING N N 36 
C47 C1  H1C1 SING N N 37 
C47 C1  H1C2 SING N N 38 
C47 C1  H1C3 SING N N 39 
C47 C5  H5   SING N N 40 
C47 C6  H6C1 SING N N 41 
C47 C6  H6C2 SING N N 42 
C47 C14 H141 SING N N 43 
C47 C14 H142 SING N N 44 
C47 C8  H8   SING N N 45 
C47 C9  H9   SING N N 46 
C47 C10 H10  SING N N 47 
C47 C11 H11  SING N N 48 
C47 C17 H171 SING N N 49 
C47 C17 H172 SING N N 50 
C47 C19 H191 SING N N 51 
C47 C19 H192 SING N N 52 
C47 C19 H193 SING N N 53 
C47 C20 H201 SING N N 54 
C47 C20 H202 SING N N 55 
C47 C20 H203 SING N N 56 
C47 C21 H211 SING N N 57 
C47 C21 H212 SING N N 58 
C47 C22 H22  SING N N 59 
C47 N23 H231 SING N N 60 
C47 N23 H232 SING N N 61 
C47 C24 H24  SING N N 62 
C47 O25 H25  SING N N 63 
C47 C26 H261 SING N N 64 
C47 C26 H262 SING N N 65 
C47 C27 H27  SING N N 66 
C47 C28 H281 SING N N 67 
C47 C28 H282 SING N N 68 
C47 C28 H283 SING N N 69 
C47 N31 H31  SING N N 70 
C47 C32 H321 SING N N 71 
C47 C32 H322 SING N N 72 
C47 C33 H331 SING N N 73 
C47 C33 H332 SING N N 74 
C47 C34 H341 SING N N 75 
C47 C34 H342 SING N N 76 
C47 C35 H351 SING N N 77 
C47 C35 H352 SING N N 78 
C47 C35 H353 SING N N 79 
# 
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 
C47 SMILES           ACDLabs              10.04 O=C(NCCCC)C(C)CC(O)C(N)CC(C)(C)CC(=O)N2c1ccccc1CC(C(=O)OC)C2                                                                                                                                                 
C47 InChI            InChI                1.02b InChI=1/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20-,21+,23+/m1/s1/f/h29H 
C47 InChIKey         InChI                1.02b VROPGBJWKDHPPG-LHTCGZIHDC                                                                                                                                                                                    
C47 SMILES_CANONICAL CACTVS               3.341 CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC                                                                                                                               
C47 SMILES           CACTVS               3.341 CCCCNC(=O)[CH](C)C[CH](O)[CH](N)CC(C)(C)CC(=O)N1C[CH](Cc2ccccc12)C(=O)OC                                                                                                                                     
C47 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)(C)CC(=O)N1C[C@@H](Cc2c1cccc2)C(=O)OC)N)O                                                                                                                               
C47 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)C(C)CC(C(CC(C)(C)CC(=O)N1CC(Cc2c1cccc2)C(=O)OC)N)O                                                                                                                                                 
# 
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 
C47 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate" 
C47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (3R)-1-[(5S,6S,8R)-5-amino-9-butylamino-6-hydroxy-3,3,8-trimethyl-9-oxo-nonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate"     
# 
