data_HKL
# 
_chem_comp.id                                    HKL 
_chem_comp.name                                  "Fe(III) pyropheophorbide-a methyl ester" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H34 Fe N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-14 
_chem_comp.pdbx_modified_date                    2008-11-07 
_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                        602.504 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HKL 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        3BA2 
_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 
HKL N1   N1   N  0 1 Y N N -20.033 5.515  14.432 ? ? ? N1   HKL 1  
HKL C1   C1   C  0 1 Y N N -21.369 5.718  14.486 ? ? ? C1   HKL 2  
HKL C2   C2   C  0 1 Y N N -22.172 4.645  14.134 ? ? ? C2   HKL 3  
HKL C7   C7   C  0 1 Y N N -19.900 4.277  13.935 ? ? ? C7   HKL 4  
HKL C6   C6   C  0 1 N N N -21.709 1.426  14.228 ? ? ? C6   HKL 5  
HKL C5   C5   C  0 1 N N N -21.374 2.260  13.237 ? ? ? C5   HKL 6  
HKL C4   C4   C  0 1 Y N N -21.125 3.645  13.732 ? ? ? C4   HKL 7  
HKL C3   C3   C  0 1 N N N -23.675 4.548  14.103 ? ? ? C3   HKL 8  
HKL N2   N2   N  0 1 N N N -17.068 5.460  14.479 ? ? ? N2   HKL 9  
HKL O1   O1   O  0 1 N N N -15.765 12.082 17.276 ? ? ? O1   HKL 10 
HKL C21  C21  C  0 1 N N N -16.535 11.171 16.823 ? ? ? C21  HKL 11 
HKL C20  C20  C  0 1 Y N N -16.108 9.958  16.340 ? ? ? C20  HKL 12 
HKL C23  C23  C  0 1 Y N N -17.221 9.343  15.979 ? ? ? C23  HKL 13 
HKL C24  C24  C  0 1 N N N -18.421 10.103 16.212 ? ? ? C24  HKL 14 
HKL C22  C22  C  0 1 N N N -17.948 11.315 16.759 ? ? ? C22  HKL 15 
HKL C18  C18  C  0 1 Y N N -14.954 9.032  16.079 ? ? ? C18  HKL 16 
HKL C19  C19  C  0 1 N N N -13.511 9.302  16.302 ? ? ? C19  HKL 17 
HKL C17  C17  C  0 1 Y N N -15.641 7.934  15.550 ? ? ? C17  HKL 18 
HKL N3   N3   N  0 1 Y N N -16.962 8.113  15.502 ? ? ? N3   HKL 19 
HKL C16  C16  C  0 1 N N N -15.329 6.725  15.119 ? ? ? C16  HKL 20 
HKL C15  C15  C  0 1 N N N -15.737 5.529  14.666 ? ? ? C15  HKL 21 
HKL C12  C12  C  0 1 N N N -15.010 4.377  14.340 ? ? ? C12  HKL 22 
HKL C13  C13  C  0 1 N N N -13.518 4.131  14.417 ? ? ? C13  HKL 23 
HKL C14  C14  C  0 1 N N N -13.248 3.508  15.761 ? ? ? C14  HKL 24 
HKL C10  C10  C  0 1 N N N -16.064 3.433  13.883 ? ? ? C10  HKL 25 
HKL C11  C11  C  0 1 N N N -15.916 2.028  13.377 ? ? ? C11  HKL 26 
HKL C9   C9   C  0 1 N N N -17.298 4.241  14.005 ? ? ? C9   HKL 27 
HKL C8   C8   C  0 1 N N N -18.605 3.949  13.814 ? ? ? C8   HKL 28 
HKL C34  C34  C  0 1 N N N -21.622 6.925  14.992 ? ? ? C34  HKL 29 
HKL FE   FE   FE 0 0 N N N -18.529 6.929  14.932 ? ? ? FE   HKL 30 
HKL N4   N4   N  0 1 N N N -19.911 8.246  15.447 ? ? ? N4   HKL 31 
HKL C25  C25  C  0 1 N N N -19.718 9.481  15.842 ? ? ? C25  HKL 32 
HKL C33  C33  C  0 1 N N N -21.238 8.032  15.449 ? ? ? C33  HKL 33 
HKL C31  C31  C  0 1 N N S -22.042 9.192  15.988 ? ? ? C31  HKL 34 
HKL C32  C32  C  0 1 N N N -22.502 8.891  17.419 ? ? ? C32  HKL 35 
HKL C26  C26  C  0 1 N N S -20.997 10.300 15.945 ? ? ? C26  HKL 36 
HKL C27  C27  C  0 1 N N N -21.204 11.241 14.741 ? ? ? C27  HKL 37 
HKL C28  C28  C  0 1 N N N -22.647 11.820 14.631 ? ? ? C28  HKL 38 
HKL C29  C29  C  0 1 N N N -22.958 12.448 13.279 ? ? ? C29  HKL 39 
HKL O4   O4   O  0 1 N N N -22.058 12.537 12.315 ? ? ? O4   HKL 40 
HKL O2   O2   O  0 1 N N N -24.260 13.035 13.011 ? ? ? O2   HKL 41 
HKL C30  C30  C  0 1 N N N -24.550 13.481 11.690 ? ? ? C30  HKL 42 
HKL H6   H6   H  0 1 N N N -21.708 1.998  15.144 ? ? ? H6   HKL 43 
HKL H6A  H6A  H  0 1 N N N -21.938 0.375  14.130 ? ? ? H6A  HKL 44 
HKL H5   H5   H  0 1 N N N -21.293 1.965  12.201 ? ? ? H5   HKL 45 
HKL H3   H3   H  0 1 N N N -24.063 4.524  15.132 ? ? ? H3   HKL 46 
HKL H3A  H3A  H  0 1 N N N -24.088 5.421  13.576 ? ? ? H3A  HKL 47 
HKL H3B  H3B  H  0 1 N N N -23.972 3.628  13.578 ? ? ? H3B  HKL 48 
HKL H22  H22  H  0 1 N N N -18.227 12.168 16.123 ? ? ? H22  HKL 49 
HKL H22A H22A H  0 0 N N N -18.384 11.514 17.749 ? ? ? H22A HKL 50 
HKL H19  H19  H  0 1 N N N -12.996 9.369  15.332 ? ? ? H19  HKL 51 
HKL H19A H19A H  0 0 N N N -13.395 10.252 16.845 ? ? ? H19A HKL 52 
HKL H19B H19B H  0 0 N N N -13.073 8.485  16.894 ? ? ? H19B HKL 53 
HKL H16  H16  H  0 1 N N N -14.250 6.676  15.141 ? ? ? H16  HKL 54 
HKL H13  H13  H  0 1 N N N -13.199 3.454  13.610 ? ? ? H13  HKL 55 
HKL H13A H13A H  0 0 N N N -12.958 5.070  14.299 ? ? ? H13A HKL 56 
HKL H14  H14  H  0 1 N N N -13.182 2.415  15.653 ? ? ? H14  HKL 57 
HKL H14A H14A H  0 0 N N N -12.299 3.895  16.160 ? ? ? H14A HKL 58 
HKL H14B H14B H  0 0 N N N -14.066 3.759  16.452 ? ? ? H14B HKL 59 
HKL H11  H11  H  0 1 N N N -15.880 2.036  12.278 ? ? ? H11  HKL 60 
HKL H11A H11A H  0 0 N N N -14.986 1.592  13.771 ? ? ? H11A HKL 61 
HKL H11B H11B H  0 0 N N N -16.774 1.426  13.711 ? ? ? H11B HKL 62 
HKL H8   H8   H  0 1 N N N -18.607 2.984  13.329 ? ? ? H8   HKL 63 
HKL H34  H34  H  0 1 N N N -22.700 6.980  15.027 ? ? ? H34  HKL 64 
HKL H32  H32  H  0 1 N N N -21.625 8.819  18.079 ? ? ? H32  HKL 65 
HKL H32A H32A H  0 0 N N N -23.160 9.700  17.770 ? ? ? H32A HKL 66 
HKL H32B H32B H  0 0 N N N -23.051 7.938  17.434 ? ? ? H32B HKL 67 
HKL H27  H27  H  0 1 N N N -20.506 12.085 14.845 ? ? ? H27  HKL 68 
HKL H27A H27A H  0 0 N N N -21.027 10.645 13.833 ? ? ? H27A HKL 69 
HKL H28  H28  H  0 1 N N N -23.358 10.997 14.795 ? ? ? H28  HKL 70 
HKL H28A H28A H  0 0 N N N -22.732 12.618 15.384 ? ? ? H28A HKL 71 
HKL H30  H30  H  0 1 N N N -24.625 14.578 11.681 ? ? ? H30  HKL 72 
HKL H30A H30A H  0 0 N N N -23.745 13.163 11.011 ? ? ? H30A HKL 73 
HKL H30B H30B H  0 0 N N N -25.504 13.046 11.358 ? ? ? H30B HKL 74 
HKL H33  H33  H  0 1 N N N -22.964 9.430  15.437 ? ? ? H33  HKL 75 
HKL H341 H341 H  0 0 N N N -21.018 10.986 16.804 ? ? ? H341 HKL 76 
# 
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 
HKL N1  C1   SING Y N 1  
HKL N1  FE   SING N N 2  
HKL C1  C34  SING N N 3  
HKL C2  C1   DOUB Y N 4  
HKL C7  N1   SING Y N 5  
HKL C6  H6   SING N N 6  
HKL C6  H6A  SING N N 7  
HKL C5  C6   DOUB N N 8  
HKL C5  C4   SING N N 9  
HKL C5  H5   SING N N 10 
HKL C4  C2   SING Y N 11 
HKL C4  C7   DOUB Y N 12 
HKL C3  C2   SING N N 13 
HKL C3  H3   SING N N 14 
HKL C3  H3A  SING N N 15 
HKL C3  H3B  SING N N 16 
HKL N2  C15  DOUB N N 17 
HKL N2  FE   SING N N 18 
HKL C21 O1   DOUB N N 19 
HKL C20 C21  SING N N 20 
HKL C23 C20  SING Y N 21 
HKL C23 C24  DOUB N N 22 
HKL C24 C22  SING N N 23 
HKL C22 C21  SING N N 24 
HKL C22 H22  SING N N 25 
HKL C22 H22A SING N N 26 
HKL C18 C20  DOUB Y N 27 
HKL C18 C19  SING N N 28 
HKL C19 H19  SING N N 29 
HKL C19 H19A SING N N 30 
HKL C19 H19B SING N N 31 
HKL C17 C18  SING Y N 32 
HKL N3  C23  SING Y N 33 
HKL N3  C17  SING Y N 34 
HKL C16 C17  DOUB N N 35 
HKL C16 H16  SING N N 36 
HKL C15 C16  SING N N 37 
HKL C12 C15  SING N N 38 
HKL C12 C13  SING N N 39 
HKL C13 C14  SING N N 40 
HKL C13 H13  SING N N 41 
HKL C13 H13A SING N N 42 
HKL C14 H14  SING N N 43 
HKL C14 H14A SING N N 44 
HKL C14 H14B SING N N 45 
HKL C10 C12  DOUB N N 46 
HKL C10 C9   SING N N 47 
HKL C11 C10  SING N N 48 
HKL C11 H11  SING N N 49 
HKL C11 H11A SING N N 50 
HKL C11 H11B SING N N 51 
HKL C9  N2   SING N N 52 
HKL C8  C7   SING N N 53 
HKL C8  C9   DOUB N N 54 
HKL C8  H8   SING N N 55 
HKL C34 C33  DOUB N N 56 
HKL C34 H34  SING N N 57 
HKL FE  N3   SING N N 58 
HKL FE  N4   SING N N 59 
HKL N4  C33  SING N N 60 
HKL N4  C25  DOUB N N 61 
HKL C25 C24  SING N N 62 
HKL C25 C26  SING N N 63 
HKL C33 C31  SING N N 64 
HKL C31 C32  SING N N 65 
HKL C32 H32  SING N N 66 
HKL C32 H32A SING N N 67 
HKL C32 H32B SING N N 68 
HKL C26 C31  SING N N 69 
HKL C27 C26  SING N N 70 
HKL C27 H27  SING N N 71 
HKL C27 H27A SING N N 72 
HKL C28 C27  SING N N 73 
HKL C28 H28  SING N N 74 
HKL C28 H28A SING N N 75 
HKL C29 C28  SING N N 76 
HKL O4  C29  DOUB N N 77 
HKL O2  C29  SING N N 78 
HKL C30 O2   SING N N 79 
HKL C30 H30  SING N N 80 
HKL C30 H30A SING N N 81 
HKL C30 H30B SING N N 82 
HKL C31 H33  SING N N 83 
HKL C26 H341 SING N N 84 
# 
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 
HKL InChI            InChI                1.02b 
;InChI=1/C34H35N4O3.Fe/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,35,36,37,38,39);/q-1;+2/p-1/t18-,22-;/m0./s1/fC34H34N4O3.Fe/q-2;m/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,33-23-;/rC34H34FeN4O3/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(41)42-7)33-23-12-30(40)32-19(6)27-15-29-21(9-2)17(4)25-14-28(20)36(24)35(37(25)29,38(26)33)39(27)34(23)32/h8,13-15,18,22H,1,9-12H2,2-7H3/t18-,22-/m0/s1
;
HKL InChIKey         InChI                1.02b IHBXBEKUKOKKKZ-YXVFZXCADA 
HKL SMILES_CANONICAL CACTVS               3.341 CCC1=C(C)C2=Cc3n4[Fe]5|6|N7=C([C@@H](CCC(=O)OC)[C@H](C)C7=Cc4c(C)c3C=C)C8=c9n5c(=CC1=N2|6)c(C)c9C(=O)C8 
HKL SMILES           CACTVS               3.341 CCC1=C(C)C2=Cc3n4[Fe]5|6|N7=C([CH](CCC(=O)OC)[CH](C)C7=Cc4c(C)c3C=C)C8=c9n5c(=CC1=N2|6)c(C)c9C(=O)C8 
HKL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC)C)C)C=C)C 
HKL SMILES           "OpenEye OEToolkits" 1.5.0 CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C 
# 
