data_ZMP
# 
_chem_comp.id                                    ZMP 
_chem_comp.name                                  ({(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl}oxy)(oxo)phosphoniumolate 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H47 N2 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-19 
_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                        550.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZMP 
_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        3EJB 
_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 
ZMP O7   O7   O -1 1 N N N 96.596 49.210 164.528 10.243  -4.503 1.369  O7   ZMP 1  
ZMP P1   P1   P 1  1 N N N 96.189 48.726 162.978 10.330  -2.949 1.166  P1   ZMP 2  
ZMP O6   O6   O 0  1 N N N 97.412 48.200 161.966 10.734  -2.021 2.367  O6   ZMP 3  
ZMP O5   O5   O 0  1 N N N 94.728 49.518 162.211 9.988   -2.262 -0.374 O5   ZMP 4  
ZMP C21  C21  C 0  1 N N N 93.581 48.742 161.886 9.772   -0.850 -0.346 C21  ZMP 5  
ZMP C18  C18  C 0  1 N N N 92.852 49.410 160.731 9.479   -0.351 -1.762 C18  ZMP 6  
ZMP C19  C19  C 0  1 N N N 93.687 50.569 160.199 10.668  -0.667 -2.671 C19  ZMP 7  
ZMP C20  C20  C 0  1 N N N 92.662 48.391 159.617 8.227   -1.048 -2.299 C20  ZMP 8  
ZMP C17  C17  C 0  1 N N S 91.514 49.956 161.224 9.247   1.161  -1.732 C17  ZMP 9  
ZMP O4   O4   O 0  1 N N N 91.489 49.976 162.653 10.457  1.821  -1.353 O4   ZMP 10 
ZMP C16  C16  C 0  1 N N N 90.358 49.150 160.711 8.165   1.484  -0.734 C16  ZMP 11 
ZMP O3   O3   O 0  1 N N N 90.457 47.831 160.552 8.450   2.018  0.318  O3   ZMP 12 
ZMP N2   N2   N 0  1 N N N 89.278 49.738 160.447 6.882   1.179  -1.009 N2   ZMP 13 
ZMP C15  C15  C 0  1 N N N 88.053 49.154 159.929 5.817   1.593  -0.091 C15  ZMP 14 
ZMP C14  C14  C 0  1 N N N 88.203 49.254 158.415 4.465   1.125  -0.634 C14  ZMP 15 
ZMP C13  C13  C 0  1 N N N 88.115 50.700 157.987 3.371   1.551  0.310  C13  ZMP 16 
ZMP O2   O2   O 0  1 N N N 88.788 51.640 158.648 3.645   2.168  1.318  O2   ZMP 17 
ZMP N1   N1   N 0  1 N N N 87.407 51.019 156.994 2.087   1.246  0.034  N1   ZMP 18 
ZMP C12  C12  C 0  1 N N N 87.208 52.355 156.452 1.023   1.660  0.952  C12  ZMP 19 
ZMP C11  C11  C 0  1 N N N 88.332 52.566 155.443 -0.329  1.192  0.410  C11  ZMP 20 
ZMP S1   S1   S 0  1 N N N 88.205 54.185 154.753 -1.644  1.704  1.543  S1   ZMP 21 
ZMP C10  C10  C 0  1 N N N 86.637 54.357 153.966 -3.007  1.072  0.722  C10  ZMP 22 
ZMP O1   O1   O 0  1 N N N 85.525 54.118 154.655 -2.862  0.479  -0.327 O1   ZMP 23 
ZMP C9   C9   C 0  1 N N N 86.571 54.555 152.457 -4.387  1.254  1.301  C9   ZMP 24 
ZMP C8   C8   C 0  1 N N N 85.350 55.377 152.066 -5.417  0.601  0.377  C8   ZMP 25 
ZMP C7   C7   C 0  1 N N N 85.560 56.062 150.722 -6.818  0.785  0.965  C7   ZMP 26 
ZMP C6   C6   C 0  1 N N N 84.414 55.751 149.768 -7.848  0.132  0.042  C6   ZMP 27 
ZMP C5   C5   C 0  1 N N N 84.572 56.517 148.461 -9.249  0.316  0.630  C5   ZMP 28 
ZMP C4   C4   C 0  1 N N N 85.391 55.722 147.451 -10.279 -0.337 -0.293 C4   ZMP 29 
ZMP C3   C3   C 0  1 N N N 84.485 54.956 146.494 -11.680 -0.153 0.294  C3   ZMP 30 
ZMP C2   C2   C 0  1 N N N 85.120 53.635 146.074 -12.710 -0.806 -0.629 C2   ZMP 31 
ZMP C1   C1   C 0  1 N N N 85.785 52.734 147.108 -14.111 -0.622 -0.041 C1   ZMP 32 
ZMP C22  C22  C 0  1 N N N 87.198 52.215 146.867 -15.141 -1.275 -0.964 C22  ZMP 33 
ZMP C23  C23  C 0  1 N N N 87.377 50.805 147.416 -16.542 -1.090 -0.376 C23  ZMP 34 
ZMP C24  C24  C 0  1 N N N 88.855 50.449 147.525 -17.573 -1.743 -1.300 C24  ZMP 35 
ZMP C25  C25  C 0  1 N N N 89.069 48.946 147.399 -18.973 -1.559 -0.712 C25  ZMP 36 
ZMP H21  H21  H 0  1 N N N 93.890 47.728 161.593 8.925   -0.625 0.302  H21  ZMP 37 
ZMP H21A H21A H 0  0 N N N 92.916 48.673 162.759 10.664  -0.354 0.037  H21A ZMP 38 
ZMP H19  H19  H 0  1 N N N 93.888 51.281 161.013 10.866  -1.738 -2.651 H19  ZMP 39 
ZMP H19A H19A H 0  0 N N N 94.639 50.184 159.805 10.438  -0.358 -3.691 H19A ZMP 40 
ZMP H19B H19B H 0  0 N N N 93.136 51.079 159.395 11.548  -0.128 -2.318 H19B ZMP 41 
ZMP H20  H20  H 0  1 N N N 92.616 48.910 158.648 7.411   -0.929 -1.586 H20  ZMP 42 
ZMP H20A H20A H 0  0 N N N 93.507 47.687 159.616 7.944   -0.602 -3.253 H20A ZMP 43 
ZMP H20B H20B H 0  0 N N N 91.725 47.839 159.781 8.434   -2.108 -2.441 H20B ZMP 44 
ZMP H17  H17  H 0  1 N N N 91.412 50.980 160.835 8.942   1.502  -2.721 H17  ZMP 45 
ZMP HO4  HO4  H 0  1 N N N 92.379 49.980 162.986 10.788  1.566  -0.481 HO4  ZMP 46 
ZMP HN2  HN2  H 0  1 N N N 89.261 50.724 160.613 6.662   0.686  -1.815 HN2  ZMP 47 
ZMP H15  H15  H 0  1 N N N 87.942 48.108 160.251 5.989   1.148  0.889  H15  ZMP 48 
ZMP H15A H15A H 0  0 N N N 87.154 49.671 160.296 5.817   2.680  -0.002 H15A ZMP 49 
ZMP H14  H14  H 0  1 N N N 89.179 48.844 158.117 4.294   1.571  -1.614 H14  ZMP 50 
ZMP H14A H14A H 0  0 N N N 87.398 48.682 157.931 4.466   0.039  -0.724 H14A ZMP 51 
ZMP HN1  HN1  H 0  1 N N N 86.930 50.273 156.528 1.868   0.753  -0.771 HN1  ZMP 52 
ZMP H12  H12  H 0  1 N N N 86.226 52.434 155.963 1.194   1.215  1.932  H12  ZMP 53 
ZMP H12A H12A H 0  0 N N N 87.228 53.118 157.244 1.022   2.746  1.042  H12A ZMP 54 
ZMP H11  H11  H 0  1 N N N 89.303 52.457 155.948 -0.501  1.637  -0.571 H11  ZMP 55 
ZMP H11A H11A H 0  0 N N N 88.251 51.818 154.641 -0.329  0.106  0.320  H11A ZMP 56 
ZMP H9   H9   H 0  1 N N N 87.478 55.083 152.126 -4.432  0.786  2.284  H9   ZMP 57 
ZMP H9A  H9A  H 0  1 N N N 86.498 53.568 151.977 -4.605  2.318  1.394  H9A  ZMP 58 
ZMP H8   H8   H 0  1 N N N 84.478 54.710 151.995 -5.372  1.068  -0.606 H8   ZMP 59 
ZMP H8A  H8A  H 0  1 N N N 85.187 56.149 152.832 -5.199  -0.463 0.285  H8A  ZMP 60 
ZMP H7   H7   H 0  1 N N N 85.610 57.150 150.879 -6.863  0.317  1.949  H7   ZMP 61 
ZMP H7A  H7A  H 0  1 N N N 86.496 55.691 150.280 -7.036  1.849  1.058  H7A  ZMP 62 
ZMP H6   H6   H 0  1 N N N 84.410 54.672 149.553 -7.803  0.599  -0.942 H6   ZMP 63 
ZMP H6A  H6A  H 0  1 N N N 83.469 56.054 150.242 -7.630  -0.932 -0.051 H6A  ZMP 64 
ZMP H5   H5   H 0  1 N N N 83.575 56.710 148.038 -9.294  -0.152 1.613  H5   ZMP 65 
ZMP H5A  H5A  H 0  1 N N N 85.097 57.460 148.671 -9.467  1.380  0.723  H5A  ZMP 66 
ZMP H4   H4   H 0  1 N N N 86.016 56.417 146.872 -10.234 0.131  -1.277 H4   ZMP 67 
ZMP H4A  H4A  H 0  1 N N N 86.016 55.000 147.997 -10.061 -1.401 -0.386 H4A  ZMP 68 
ZMP H3   H3   H 0  1 N N N 83.529 54.748 146.997 -11.725 -0.620 1.278  H3   ZMP 69 
ZMP H3A  H3A  H 0  1 N N N 84.327 55.570 145.595 -11.898 0.911  0.387  H3A  ZMP 70 
ZMP H2   H2   H 0  1 N N N 84.310 53.038 145.629 -12.665 -0.338 -1.612 H2   ZMP 71 
ZMP H2A  H2A  H 0  1 N N N 85.957 53.947 145.432 -12.492 -1.870 -0.722 H2A  ZMP 72 
ZMP H1   H1   H 0  1 N N N 85.828 53.318 148.039 -14.156 -1.089 0.943  H1   ZMP 73 
ZMP H1A  H1A  H 0  1 N N N 85.167 51.824 147.096 -14.329 0.442  0.052  H1A  ZMP 74 
ZMP H22  H22  H 0  1 N N N 87.390 52.201 145.784 -15.096 -0.807 -1.948 H22  ZMP 75 
ZMP H22A H22A H 0  0 N N N 87.904 52.880 147.386 -14.923 -2.339 -1.057 H22A ZMP 76 
ZMP H23  H23  H 0  1 N N N 86.920 50.749 148.415 -16.587 -1.558 0.607  H23  ZMP 77 
ZMP H23A H23A H 0  0 N N N 86.893 50.095 146.729 -16.760 -0.026 -0.283 H23A ZMP 78 
ZMP H24  H24  H 0  1 N N N 89.404 50.956 146.718 -17.527 -1.276 -2.283 H24  ZMP 79 
ZMP H24A H24A H 0  0 N N N 89.221 50.773 148.510 -17.354 -2.807 -1.393 H24A ZMP 80 
ZMP H25  H25  H 0  1 N N N 89.121 48.670 146.335 -19.018 -2.027 0.272  H25  ZMP 81 
ZMP H25A H25A H 0  0 N N N 90.010 48.667 147.896 -19.191 -0.495 -0.619 H25A ZMP 82 
ZMP H25B H25B H 0  0 N N N 88.231 48.415 147.875 -19.707 -2.024 -1.370 H25B ZMP 83 
# 
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 
ZMP O7  P1   SING N N 1  
ZMP P1  O6   DOUB N N 2  
ZMP P1  O5   SING N N 3  
ZMP O5  C21  SING N N 4  
ZMP C21 C18  SING N N 5  
ZMP C18 C19  SING N N 6  
ZMP C18 C20  SING N N 7  
ZMP C18 C17  SING N N 8  
ZMP C17 O4   SING N N 9  
ZMP C17 C16  SING N N 10 
ZMP C16 O3   DOUB N N 11 
ZMP C16 N2   SING N N 12 
ZMP N2  C15  SING N N 13 
ZMP C15 C14  SING N N 14 
ZMP C14 C13  SING N N 15 
ZMP C13 O2   DOUB N N 16 
ZMP C13 N1   SING N N 17 
ZMP N1  C12  SING N N 18 
ZMP C12 C11  SING N N 19 
ZMP C11 S1   SING N N 20 
ZMP S1  C10  SING N N 21 
ZMP C10 O1   DOUB N N 22 
ZMP C10 C9   SING N N 23 
ZMP C9  C8   SING N N 24 
ZMP C8  C7   SING N N 25 
ZMP C7  C6   SING N N 26 
ZMP C6  C5   SING N N 27 
ZMP C5  C4   SING N N 28 
ZMP C4  C3   SING N N 29 
ZMP C3  C2   SING N N 30 
ZMP C2  C1   SING N N 31 
ZMP C1  C22  SING N N 32 
ZMP C22 C23  SING N N 33 
ZMP C23 C24  SING N N 34 
ZMP C24 C25  SING N N 35 
ZMP C21 H21  SING N N 36 
ZMP C21 H21A SING N N 37 
ZMP C19 H19  SING N N 38 
ZMP C19 H19A SING N N 39 
ZMP C19 H19B SING N N 40 
ZMP C20 H20  SING N N 41 
ZMP C20 H20A SING N N 42 
ZMP C20 H20B SING N N 43 
ZMP C17 H17  SING N N 44 
ZMP O4  HO4  SING N N 45 
ZMP N2  HN2  SING N N 46 
ZMP C15 H15  SING N N 47 
ZMP C15 H15A SING N N 48 
ZMP C14 H14  SING N N 49 
ZMP C14 H14A SING N N 50 
ZMP N1  HN1  SING N N 51 
ZMP C12 H12  SING N N 52 
ZMP C12 H12A SING N N 53 
ZMP C11 H11  SING N N 54 
ZMP C11 H11A SING N N 55 
ZMP C9  H9   SING N N 56 
ZMP C9  H9A  SING N N 57 
ZMP C8  H8   SING N N 58 
ZMP C8  H8A  SING N N 59 
ZMP C7  H7   SING N N 60 
ZMP C7  H7A  SING N N 61 
ZMP C6  H6   SING N N 62 
ZMP C6  H6A  SING N N 63 
ZMP C5  H5   SING N N 64 
ZMP C5  H5A  SING N N 65 
ZMP C4  H4   SING N N 66 
ZMP C4  H4A  SING N N 67 
ZMP C3  H3   SING N N 68 
ZMP C3  H3A  SING N N 69 
ZMP C2  H2   SING N N 70 
ZMP C2  H2A  SING N N 71 
ZMP C1  H1   SING N N 72 
ZMP C1  H1A  SING N N 73 
ZMP C22 H22  SING N N 74 
ZMP C22 H22A SING N N 75 
ZMP C23 H23  SING N N 76 
ZMP C23 H23A SING N N 77 
ZMP C24 H24  SING N N 78 
ZMP C24 H24A SING N N 79 
ZMP C25 H25  SING N N 80 
ZMP C25 H25A SING N N 81 
ZMP C25 H25B SING N N 82 
# 
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 
ZMP SMILES           ACDLabs              10.04 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[PH2+]([O-])=O)CCCCCCCCCCCCC                                                                                                                        
ZMP InChI            InChI                1.02b InChI=1/C25H47N2O7PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)36-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-34-35(32)33/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)/t23-/m1/s1/f/h26-27H 
ZMP InChIKey         InChI                1.02b YJHIDENDMPMKNR-CAGBGSEMDD                                                                                                                                                             
ZMP SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P+]([O-])=O                                                                                                                     
ZMP SMILES           CACTVS               3.341 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P+]([O-])=O                                                                                                                       
ZMP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P+](=O)[O-])O                                                                                                                      
ZMP SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO[P+](=O)[O-])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 
ZMP "SYSTEMATIC NAME" ACDLabs              10.04 ({(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl}oxy)(oxo)phosphoniumolate 
ZMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tetradecanoylsulfanylethylamino)propyl]amino]butoxy]-oxido-oxo-phosphanium        
# 
