data_PFC
# 
_chem_comp.id                                    PFC 
_chem_comp.name                                  PHENYLFERRICROCIN-IRON 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H48 Fe N9 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        830.643 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PFC 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1QJQ 
_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 
PFC C1   C1   C  0 1 N N N 84.241 69.695 55.552 ? ? ? C1   PFC 1   
PFC C2   C2   C  0 1 N N N 85.088 73.857 60.158 ? ? ? C2   PFC 2   
PFC C3   C3   C  0 1 N N N 83.245 71.910 49.976 ? ? ? C3   PFC 3   
PFC C4   C4   C  0 1 N N N 80.884 70.458 55.222 ? ? ? C4   PFC 4   
PFC C5   C5   C  0 1 N N N 84.841 71.195 58.860 ? ? ? C5   PFC 5   
PFC C6   C6   C  0 1 N N N 79.634 74.666 51.599 ? ? ? C6   PFC 6   
PFC C7   C7   C  0 1 N N N 80.868 73.202 56.834 ? ? ? C7   PFC 7   
PFC C8   C8   C  0 1 N N N 82.457 75.411 59.193 ? ? ? C8   PFC 8   
PFC C9   C9   C  0 1 N N N 84.012 75.455 53.015 ? ? ? C9   PFC 9   
PFC C10  C10  C  0 1 N N S 83.062 69.624 54.578 ? ? ? C10  PFC 10  
PFC C11  C11  C  0 1 N N R 85.838 72.611 60.624 ? ? ? C11  PFC 11  
PFC C13  C13  C  0 1 N N S 79.903 71.617 55.291 ? ? ? C13  PFC 12  
PFC C14  C14  C  0 1 N N N 85.048 70.089 57.848 ? ? ? C14  PFC 13  
PFC C16  C16  C  0 1 N N S 81.671 74.463 57.113 ? ? ? C16  PFC 14  
PFC C17  C17  C  0 1 N N N 83.125 75.330 60.556 ? ? ? C17  PFC 15  
PFC C18  C18  C  0 1 N N N 83.499 69.689 53.110 ? ? ? C18  PFC 16  
PFC C21  C21  C  0 1 N N N 79.109 71.754 53.984 ? ? ? C21  PFC 17  
PFC C24  C24  C  0 1 N N N 82.704 74.693 56.008 ? ? ? C24  PFC 18  
PFC C25  C25  C  0 1 N N N 82.515 69.002 52.157 ? ? ? C25  PFC 19  
PFC C27  C27  C  0 1 N N N 78.018 72.835 54.022 ? ? ? C27  PFC 20  
PFC C29  C29  C  0 1 N N N 83.983 73.900 56.171 ? ? ? C29  PFC 21  
PFC C30  C30  C  0 1 N N N 82.434 69.633 50.760 ? ? ? C30  PFC 22  
PFC C32  C32  C  0 1 N N N 78.615 74.241 53.903 ? ? ? C32  PFC 23  
PFC C34  C34  C  0 1 N N N 84.914 74.115 54.993 ? ? ? C34  PFC 24  
PFC FE   FE   FE 0 0 N N N 82.191 73.666 51.881 ? ? ? FE   PFC 25  
PFC N1   N1   N  0 1 N N N 82.138 70.706 54.872 ? ? ? N1   PFC 26  
PFC N2   N2   N  0 1 N N N 85.881 71.551 59.615 ? ? ? N2   PFC 27  
PFC N3   N3   N  0 1 N N N 80.665 72.824 55.577 ? ? ? N3   PFC 28  
PFC N4   N4   N  0 1 N N N 82.331 74.346 58.413 ? ? ? N4   PFC 29  
PFC N5   N5   N  0 1 N N N 82.557 71.098 50.777 ? ? ? N5   PFC 30  
PFC N6   N6   N  0 1 N N N 79.672 74.274 52.883 ? ? ? N6   PFC 31  
PFC N7   N7   N  0 1 N N N 84.008 70.022 56.822 ? ? ? N7   PFC 32  
PFC N8   N8   N  0 1 N N N 84.163 74.351 53.753 ? ? ? N8   PFC 33  
PFC N9   N9   N  0 1 N N N 83.972 74.168 60.813 ? ? ? N9   PFC 34  
PFC O1   O1   O  0 1 N N N 85.406 69.429 55.192 ? ? ? O1   PFC 35  
PFC O2   O2   O  0 1 N N N 85.510 74.569 59.216 ? ? ? O2   PFC 36  
PFC O3   O3   O  0 1 N N N 83.208 73.134 50.191 ? ? ? O3   PFC 37  
PFC O4   O4   O  0 1 N N N 80.539 69.291 55.503 ? ? ? O4   PFC 38  
PFC O5   O5   O  0 1 N N N 83.733 71.755 58.985 ? ? ? O5   PFC 39  
PFC O6   O6   O  0 1 N N N 80.670 74.582 50.898 ? ? ? O6   PFC 40  
PFC O7   O7   O  0 1 N N N 80.401 72.522 57.770 ? ? ? O7   PFC 41  
PFC O8   O8   O  0 1 N N N 83.300 75.395 51.988 ? ? ? O8   PFC 42  
PFC O10  O10  O  0 1 N N N 81.879 71.710 51.800 ? ? ? O10  PFC 43  
PFC O11  O11  O  0 1 N N N 80.879 73.821 53.337 ? ? ? O11  PFC 44  
PFC O14  O14  O  0 1 N N N 83.519 73.243 53.285 ? ? ? O14  PFC 45  
PFC O17  O17  O  0 1 N N N 81.997 76.500 58.795 ? ? ? O17  PFC 46  
PFC C35  C35  C  0 1 N N N 78.377 75.184 51.029 ? ? ? C35  PFC 47  
PFC C36  C36  C  0 1 N N N 84.014 71.363 48.851 ? ? ? C36  PFC 48  
PFC C37  C37  C  0 1 N N N 84.676 76.714 53.425 ? ? ? C37  PFC 49  
PFC C38  C38  C  0 1 N N N 85.189 72.141 61.938 ? ? ? C38  PFC 50  
PFC C39  C39  C  0 1 Y N N 85.882 70.984 62.608 ? ? ? C39  PFC 51  
PFC C40  C40  C  0 1 Y N N 85.269 70.346 63.686 ? ? ? C40  PFC 52  
PFC C41  C41  C  0 1 Y N N 87.122 70.518 62.170 ? ? ? C41  PFC 53  
PFC C42  C42  C  0 1 Y N N 85.878 69.270 64.327 ? ? ? C42  PFC 54  
PFC C43  C43  C  0 1 Y N N 87.742 69.436 62.806 ? ? ? C43  PFC 55  
PFC C44  C44  C  0 1 Y N N 87.112 68.809 63.884 ? ? ? C44  PFC 56  
PFC H10  H10  H  0 1 N N N 82.565 68.635 54.719 ? ? ? H10  PFC 57  
PFC H11  H11  H  0 1 N N N 86.909 72.869 60.794 ? ? ? H11  PFC 58  
PFC H13  H13  H  0 1 N N N 79.153 71.437 56.096 ? ? ? H13  PFC 59  
PFC H142 2H14 H  0 0 N N N 86.056 70.170 57.379 ? ? ? H142 PFC 60  
PFC H141 1H14 H  0 0 N N N 85.157 69.104 58.360 ? ? ? H141 PFC 61  
PFC H16  H16  H  0 1 N N N 80.980 75.338 57.132 ? ? ? H16  PFC 62  
PFC H172 2H17 H  0 0 N N N 83.707 76.262 60.740 ? ? ? H172 PFC 63  
PFC H171 1H17 H  0 0 N N N 82.350 75.409 61.354 ? ? ? H171 PFC 64  
PFC H182 2H18 H  0 0 N N N 83.684 70.743 52.797 ? ? ? H182 PFC 65  
PFC H181 1H18 H  0 0 N N N 84.527 69.277 52.983 ? ? ? H181 PFC 66  
PFC H212 2H21 H  0 0 N N N 79.798 71.924 53.124 ? ? ? H212 PFC 67  
PFC H211 1H21 H  0 0 N N N 78.674 70.771 53.686 ? ? ? H211 PFC 68  
PFC H242 2H24 H  0 0 N N N 82.251 74.499 55.007 ? ? ? H242 PFC 69  
PFC H241 1H24 H  0 0 N N N 82.930 75.780 55.908 ? ? ? H241 PFC 70  
PFC H252 2H25 H  0 0 N N N 82.746 67.914 52.078 ? ? ? H252 PFC 71  
PFC H251 1H25 H  0 0 N N N 81.501 68.949 52.618 ? ? ? H251 PFC 72  
PFC H272 2H27 H  0 0 N N N 77.239 72.655 53.244 ? ? ? H272 PFC 73  
PFC H271 1H27 H  0 0 N N N 77.380 72.738 54.931 ? ? ? H271 PFC 74  
PFC H292 2H29 H  0 0 N N N 84.486 74.128 57.139 ? ? ? H292 PFC 75  
PFC H291 1H29 H  0 0 N N N 83.775 72.817 56.338 ? ? ? H291 PFC 76  
PFC H302 2H30 H  0 0 N N N 83.188 69.179 50.075 ? ? ? H302 PFC 77  
PFC H301 1H30 H  0 0 N N N 81.500 69.319 50.237 ? ? ? H301 PFC 78  
PFC H322 2H32 H  0 0 N N N 77.829 75.007 53.708 ? ? ? H322 PFC 79  
PFC H321 1H32 H  0 0 N N N 78.978 74.619 54.886 ? ? ? H321 PFC 80  
PFC H342 2H34 H  0 0 N N N 85.642 74.935 55.192 ? ? ? H342 PFC 81  
PFC H341 1H34 H  0 0 N N N 85.633 73.270 54.880 ? ? ? H341 PFC 82  
PFC H1   H1   H  0 1 N N N 82.383 71.695 54.830 ? ? ? H1   PFC 83  
PFC H2   H2   H  0 1 N N N 86.720 71.005 59.418 ? ? ? H2   PFC 84  
PFC H3   H3   H  0 1 N N N 81.074 73.430 54.866 ? ? ? H3   PFC 85  
PFC H4   H4   H  0 1 N N N 82.720 73.483 58.792 ? ? ? H4   PFC 86  
PFC H7   H7   H  0 1 N N N 83.025 70.222 57.010 ? ? ? H7   PFC 87  
PFC H9   H9   H  0 1 N N N 83.757 73.487 61.542 ? ? ? H9   PFC 88  
PFC H353 3H35 H  0 0 N N N 78.345 75.509 49.963 ? ? ? H353 PFC 89  
PFC H352 2H35 H  0 0 N N N 77.575 74.426 51.191 ? ? ? H352 PFC 90  
PFC H351 1H35 H  0 0 N N N 78.019 76.025 51.666 ? ? ? H351 PFC 91  
PFC H363 3H36 H  0 0 N N N 84.589 72.042 48.180 ? ? ? H363 PFC 92  
PFC H362 2H36 H  0 0 N N N 84.710 70.587 49.246 ? ? ? H362 PFC 93  
PFC H361 1H36 H  0 0 N N N 83.327 70.749 48.222 ? ? ? H361 PFC 94  
PFC H373 3H37 H  0 0 N N N 84.550 77.635 52.809 ? ? ? H373 PFC 95  
PFC H372 2H37 H  0 0 N N N 84.376 76.946 54.473 ? ? ? H372 PFC 96  
PFC H371 1H37 H  0 0 N N N 85.766 76.515 53.544 ? ? ? H371 PFC 97  
PFC H382 2H38 H  0 0 N N N 85.091 72.995 62.647 ? ? ? H382 PFC 98  
PFC H381 1H38 H  0 0 N N N 84.112 71.902 61.772 ? ? ? H381 PFC 99  
PFC H40  H40  H  0 1 N N N 84.284 70.698 64.037 ? ? ? H40  PFC 100 
PFC H41  H41  H  0 1 N N N 87.615 71.008 61.314 ? ? ? H41  PFC 101 
PFC H42  H42  H  0 1 N N N 85.383 68.783 65.184 ? ? ? H42  PFC 102 
PFC H43  H43  H  0 1 N N N 88.725 69.078 62.458 ? ? ? H43  PFC 103 
PFC H44  H44  H  0 1 N N N 87.588 67.950 64.385 ? ? ? H44  PFC 104 
# 
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 
PFC C1  C10  SING N N 1   
PFC C1  N7   SING N N 2   
PFC C1  O1   DOUB N N 3   
PFC C2  C11  SING N N 4   
PFC C2  N9   SING N N 5   
PFC C2  O2   DOUB N N 6   
PFC C3  N5   SING N N 7   
PFC C3  O3   DOUB N N 8   
PFC C3  C36  SING N N 9   
PFC C4  C13  SING N N 10  
PFC C4  N1   SING N N 11  
PFC C4  O4   DOUB N N 12  
PFC C5  C14  SING N N 13  
PFC C5  N2   SING N N 14  
PFC C5  O5   DOUB N N 15  
PFC C6  N6   SING N N 16  
PFC C6  O6   DOUB N N 17  
PFC C6  C35  SING N N 18  
PFC C7  C16  SING N N 19  
PFC C7  N3   SING N N 20  
PFC C7  O7   DOUB N N 21  
PFC C8  C17  SING N N 22  
PFC C8  N4   SING N N 23  
PFC C8  O17  DOUB N N 24  
PFC C9  N8   SING N N 25  
PFC C9  O8   DOUB N N 26  
PFC C9  C37  SING N N 27  
PFC C10 C18  SING N N 28  
PFC C10 N1   SING N N 29  
PFC C10 H10  SING N N 30  
PFC C11 N2   SING N N 31  
PFC C11 C38  SING N N 32  
PFC C11 H11  SING N N 33  
PFC C13 C21  SING N N 34  
PFC C13 N3   SING N N 35  
PFC C13 H13  SING N N 36  
PFC C14 N7   SING N N 37  
PFC C14 H142 SING N N 38  
PFC C14 H141 SING N N 39  
PFC C16 C24  SING N N 40  
PFC C16 N4   SING N N 41  
PFC C16 H16  SING N N 42  
PFC C17 N9   SING N N 43  
PFC C17 H172 SING N N 44  
PFC C17 H171 SING N N 45  
PFC C18 C25  SING N N 46  
PFC C18 H182 SING N N 47  
PFC C18 H181 SING N N 48  
PFC C21 C27  SING N N 49  
PFC C21 H212 SING N N 50  
PFC C21 H211 SING N N 51  
PFC C24 C29  SING N N 52  
PFC C24 H242 SING N N 53  
PFC C24 H241 SING N N 54  
PFC C25 C30  SING N N 55  
PFC C25 H252 SING N N 56  
PFC C25 H251 SING N N 57  
PFC C27 C32  SING N N 58  
PFC C27 H272 SING N N 59  
PFC C27 H271 SING N N 60  
PFC C29 C34  SING N N 61  
PFC C29 H292 SING N N 62  
PFC C29 H291 SING N N 63  
PFC C30 N5   SING N N 64  
PFC C30 H302 SING N N 65  
PFC C30 H301 SING N N 66  
PFC C32 N6   SING N N 67  
PFC C32 H322 SING N N 68  
PFC C32 H321 SING N N 69  
PFC C34 N8   SING N N 70  
PFC C34 H342 SING N N 71  
PFC C34 H341 SING N N 72  
PFC FE  O3   SING N N 73  
PFC FE  O6   SING N N 74  
PFC FE  O8   SING N N 75  
PFC FE  O10  SING N N 76  
PFC FE  O11  SING N N 77  
PFC FE  O14  SING N N 78  
PFC N1  H1   SING N N 79  
PFC N2  H2   SING N N 80  
PFC N3  H3   SING N N 81  
PFC N4  H4   SING N N 82  
PFC N5  O10  SING N N 83  
PFC N6  O11  SING N N 84  
PFC N7  H7   SING N N 85  
PFC N8  O14  SING N N 86  
PFC N9  H9   SING N N 87  
PFC C35 H353 SING N N 88  
PFC C35 H352 SING N N 89  
PFC C35 H351 SING N N 90  
PFC C36 H363 SING N N 91  
PFC C36 H362 SING N N 92  
PFC C36 H361 SING N N 93  
PFC C37 H373 SING N N 94  
PFC C37 H372 SING N N 95  
PFC C37 H371 SING N N 96  
PFC C38 C39  SING N N 97  
PFC C38 H382 SING N N 98  
PFC C38 H381 SING N N 99  
PFC C39 C40  DOUB Y N 100 
PFC C39 C41  SING Y N 101 
PFC C40 C42  SING Y N 102 
PFC C40 H40  SING N N 103 
PFC C41 C43  DOUB Y N 104 
PFC C41 H41  SING N N 105 
PFC C42 C44  DOUB Y N 106 
PFC C42 H42  SING N N 107 
PFC C43 C44  SING Y N 108 
PFC C43 H43  SING N N 109 
PFC C44 H44  SING N N 110 
# 
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 
PFC InChI            InChI                1.02b 
;InChI=1/C34H48N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/q-3;+3/t25-,26-,27-,28+;/m0./s1/f/h35-40H;/rC34H48FeN9O12/c1-21-42-15-7-12-25-31(47)36-20-30(46)39-28(18-24-10-5-4-6-11-24)32(48)37-19-29(45)38-26-13-8-16-43-22(2)52-35(51-21,54-42,55-43)53-23(3)44(56-35)17-9-14-27(34(50)40-25)41-33(26)49/h4-6,10-11,25-28H,7-9,12-20H2,1-3H3,(H,36,47)(H,37,48)(H,38,45)(H,39,46)(H,40,50)(H,41,49)/t25-,26-,27-,28+/m0/s1/f/h36-41H
;
PFC InChIKey         InChI                1.02b CYHYTMBFIKKRSE-HKORQGNMDA 
PFC SMILES_CANONICAL CACTVS               3.341 CC1=O|[Fe]2|345|O=C(C)N(CCC[C@@H]6NC(=O)[C@H](CCCN(O2)C(=O|3)C)NC(=O)[C@H](CCCN1O4)NC(=O)CNC(=O)[C@@H](Cc7ccccc7)NC(=O)CNC6=O)O5 
PFC SMILES           CACTVS               3.341 CC1=O|[Fe]2|345|O=C(C)N(CCC[CH]6NC(=O)[CH](CCCN(O2)C(=O|3)C)NC(=O)[CH](CCCN1O4)NC(=O)CNC(=O)[CH](Cc7ccccc7)NC(=O)CNC6=O)O5 
PFC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)Cc7ccccc7)C 
PFC SMILES           "OpenEye OEToolkits" 1.5.0 CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)Cc7ccccc7)C 
# 
