data_ZV1
# 
_chem_comp.id                                    ZV1 
_chem_comp.name                                  "N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 F N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-05 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        487.481 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZV1 
_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        8GKU 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
ZV1 C12 C1  C 0 1 Y N N N N N -37.073 74.025 3.639  -3.277 -1.484 -0.026 C12 ZV1 1  
ZV1 C13 C2  C 0 1 Y N N N N N -37.955 73.209 2.951  -2.623 -2.544 -0.662 C13 ZV1 2  
ZV1 C14 C3  C 0 1 Y N N N N N -36.069 73.464 4.408  -2.638 -0.799 1.009  C14 ZV1 3  
ZV1 C15 C4  C 0 1 Y N N N N N -37.826 71.831 3.025  -1.350 -2.905 -0.261 C15 ZV1 4  
ZV1 C16 C5  C 0 1 Y N N N N N -35.937 72.087 4.483  -1.369 -1.171 1.398  C16 ZV1 5  
ZV1 C17 C6  C 0 1 N N N N N N -37.226 75.542 3.558  -4.635 -1.086 -0.452 C17 ZV1 6  
ZV1 C20 C7  C 0 1 N N R N N N -38.663 77.516 2.782  -6.606 0.333  -0.263 C20 ZV1 7  
ZV1 C21 C8  C 0 1 N N N N N N -38.644 78.177 4.161  -7.625 -0.521 0.446  C21 ZV1 8  
ZV1 C24 C9  C 0 1 N N N N N N -37.647 78.194 1.863  -6.840 1.804  0.088  C24 ZV1 9  
ZV1 C25 C10 C 0 1 N N N N N N -38.328 78.751 0.613  -5.888 2.681  -0.727 C25 ZV1 10 
ZV1 C26 C11 C 0 1 N N N N N N -38.385 80.277 0.605  -6.119 4.129  -0.381 C26 ZV1 11 
ZV1 C29 C12 C 0 1 N N N N N N -35.126 66.166 5.626  5.544  -1.859 0.454  C29 ZV1 12 
ZV1 C30 C13 C 0 1 N N N N N N -35.421 67.588 5.142  4.135  -1.454 0.016  C30 ZV1 13 
ZV1 C31 C14 C 0 1 N N N N N N -36.511 68.288 5.954  3.103  -2.240 0.826  C31 ZV1 14 
ZV1 C32 C15 C 0 1 N N N N N N -37.397 69.198 5.104  1.694  -1.834 0.387  C32 ZV1 15 
ZV1 C33 C16 C 0 1 N N N N N N -36.675 69.756 3.878  0.661  -2.620 1.198  C33 ZV1 16 
ZV1 C02 C17 C 0 1 N N N N N N -39.323 63.538 3.604  8.270  2.554  0.008  C02 ZV1 17 
ZV1 C04 C18 C 0 1 N N N N N N -37.190 64.831 3.546  6.725  1.080  1.005  C04 ZV1 18 
ZV1 C05 C19 C 0 1 Y N N N N N -37.952 64.508 7.143  7.994  -0.590 -1.900 C05 ZV1 19 
ZV1 C06 C20 C 0 1 Y N N N N N -36.766 65.227 7.193  7.147  -1.540 -1.456 C06 ZV1 20 
ZV1 C08 C21 C 0 1 Y N N N N N -37.191 64.890 5.078  6.994  0.158  -0.023 C08 ZV1 21 
ZV1 C09 C22 C 0 1 Y N N N N N -38.221 64.291 5.784  7.923  0.505  -1.011 C09 ZV1 22 
ZV1 C34 C23 C 0 1 Y N N N N N -36.817 71.272 3.791  -0.726 -2.221 0.766  C34 ZV1 23 
ZV1 F35 F1  F 0 1 N N N N N N -38.947 73.766 2.197  -3.233 -3.213 -1.665 F35 ZV1 24 
ZV1 N01 N1  N 0 1 N N N N N N -39.320 63.596 5.069  8.533  1.706  -0.958 N01 ZV1 25 
ZV1 N03 N2  N 0 1 N N N N N N -38.251 64.160 2.853  7.374  2.265  0.996  N03 ZV1 26 
ZV1 N07 N3  N 0 1 Y N N N N N -36.344 65.443 5.957  6.532  -1.107 -0.322 N07 ZV1 27 
ZV1 N11 N4  N 0 1 N N N N N N -40.398 62.857 2.910  8.918  3.765  0.029  N11 ZV1 28 
ZV1 N19 N5  N 0 1 N N N N N N -38.408 76.088 2.907  -5.260 -0.061 0.159  N19 ZV1 29 
ZV1 O17 O1  O 0 1 N N N N N N -36.321 65.335 2.918  5.922  0.816  1.885  O17 ZV1 30 
ZV1 O18 O2  O 0 1 N N N N N N -36.394 76.245 4.028  -5.188 -1.685 -1.354 O18 ZV1 31 
ZV1 O22 O3  O 0 1 N N N N N N -38.324 79.389 4.273  -7.264 -1.372 1.224  O22 ZV1 32 
ZV1 O23 O4  O 0 1 N N N N N N -38.951 77.509 5.184  -8.934 -0.337 0.213  O23 ZV1 33 
ZV1 O27 O5  O 0 1 N N N N N N -39.237 80.867 -0.110 -6.959 4.430  0.433  O27 ZV1 34 
ZV1 O28 O6  O 0 1 N N N N N N -37.585 80.943 1.313  -5.391 5.086  -0.978 O28 ZV1 35 
ZV1 H1  H1  H 0 1 N N N N N N -35.387 74.101 4.951  -3.137 0.021  1.505  H1  ZV1 36 
ZV1 H2  H2  H 0 1 N N N N N N -38.512 71.194 2.486  -0.843 -3.724 -0.750 H2  ZV1 37 
ZV1 H3  H3  H 0 1 N N N N N N -35.150 71.650 5.080  -0.874 -0.641 2.199  H3  ZV1 38 
ZV1 H4  H4  H 0 1 N N N N N N -39.663 77.663 2.349  -6.703 0.197  -1.340 H4  ZV1 39 
ZV1 H5  H5  H 0 1 N N N N N N -36.887 77.458 1.561  -7.871 2.073  -0.145 H5  ZV1 40 
ZV1 H6  H6  H 0 1 N N N N N N -37.163 79.019 2.407  -6.656 1.958  1.151  H6  ZV1 41 
ZV1 H7  H7  H 0 1 N N N N N N -39.355 78.360 0.568  -4.858 2.412  -0.494 H7  ZV1 42 
ZV1 H8  H8  H 0 1 N N N N N N -37.768 78.415 -0.272 -6.072 2.527  -1.790 H8  ZV1 43 
ZV1 H9  H9  H 0 1 N N N N N N -34.595 65.623 4.831  5.671  -1.641 1.515  H9  ZV1 44 
ZV1 H10 H10 H 0 1 N N N N N N -34.490 66.220 6.522  5.684  -2.927 0.284  H10 ZV1 45 
ZV1 H11 H11 H 0 1 N N N N N N -34.497 68.180 5.214  3.995  -0.386 0.186  H11 ZV1 46 
ZV1 H12 H12 H 0 1 N N N N N N -35.744 67.540 4.092  4.008  -1.672 -1.044 H12 ZV1 47 
ZV1 H13 H13 H 0 1 N N N N N N -36.031 68.896 6.735  3.243  -3.307 0.656  H13 ZV1 48 
ZV1 H14 H14 H 0 1 N N N N N N -37.145 67.522 6.424  3.230  -2.021 1.886  H14 ZV1 49 
ZV1 H15 H15 H 0 1 N N N N N N -37.734 70.040 5.726  1.554  -0.767 0.558  H15 ZV1 50 
ZV1 H16 H16 H 0 1 N N N N N N -38.270 68.621 4.765  1.567  -2.053 -0.673 H16 ZV1 51 
ZV1 H17 H17 H 0 1 N N N N N N -37.105 69.304 2.972  0.802  -3.688 1.027  H17 ZV1 52 
ZV1 H18 H18 H 0 1 N N N N N N -35.607 69.500 3.944  0.789  -2.402 2.258  H18 ZV1 53 
ZV1 H19 H19 H 0 1 N N N N N N -38.548 64.181 7.982  8.618  -0.655 -2.780 H19 ZV1 54 
ZV1 H20 H20 H 0 1 N N N N N N -36.269 65.556 8.093  6.981  -2.497 -1.928 H20 ZV1 55 
ZV1 H21 H21 H 0 1 N N N N N N -38.251 64.121 1.854  7.202  2.914  1.695  H21 ZV1 56 
ZV1 H22 H22 H 0 1 N N N N N N -41.136 62.428 3.430  9.561  3.982  -0.665 H22 ZV1 57 
ZV1 H23 H23 H 0 1 N N N N N N -40.402 62.817 1.911  8.734  4.402  0.736  H23 ZV1 58 
ZV1 H24 H24 H 0 1 N N N N N N -39.078 75.451 2.527  -4.818 0.417  0.879  H24 ZV1 59 
ZV1 H25 H25 H 0 1 N N N N N N -38.891 78.062 5.954  -9.550 -0.909 0.691  H25 ZV1 60 
ZV1 H26 H26 H 0 1 N N N N N N -37.754 81.870 1.195  -5.575 6.001  -0.724 H26 ZV1 61 
# 
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 
ZV1 O27 C26 DOUB N N 1  
ZV1 C26 C25 SING N N 2  
ZV1 C26 O28 SING N N 3  
ZV1 C25 C24 SING N N 4  
ZV1 C24 C20 SING N N 5  
ZV1 F35 C13 SING N N 6  
ZV1 C20 N19 SING N N 7  
ZV1 C20 C21 SING N N 8  
ZV1 N03 C04 SING N N 9  
ZV1 N03 C02 SING N N 10 
ZV1 N19 C17 SING N N 11 
ZV1 N11 C02 SING N N 12 
ZV1 O17 C04 DOUB N N 13 
ZV1 C13 C15 DOUB Y N 14 
ZV1 C13 C12 SING Y N 15 
ZV1 C15 C34 SING Y N 16 
ZV1 C04 C08 SING N N 17 
ZV1 C17 C12 SING N N 18 
ZV1 C17 O18 DOUB N N 19 
ZV1 C02 N01 DOUB N N 20 
ZV1 C12 C14 DOUB Y N 21 
ZV1 C34 C33 SING N N 22 
ZV1 C34 C16 DOUB Y N 23 
ZV1 C33 C32 SING N N 24 
ZV1 C21 O22 DOUB N N 25 
ZV1 C21 O23 SING N N 26 
ZV1 C14 C16 SING Y N 27 
ZV1 N01 C09 SING N N 28 
ZV1 C08 C09 DOUB Y N 29 
ZV1 C08 N07 SING Y N 30 
ZV1 C32 C31 SING N N 31 
ZV1 C30 C29 SING N N 32 
ZV1 C30 C31 SING N N 33 
ZV1 C29 N07 SING N N 34 
ZV1 C09 C05 SING Y N 35 
ZV1 N07 C06 SING Y N 36 
ZV1 C05 C06 DOUB Y N 37 
ZV1 C14 H1  SING N N 38 
ZV1 C15 H2  SING N N 39 
ZV1 C16 H3  SING N N 40 
ZV1 C20 H4  SING N N 41 
ZV1 C24 H5  SING N N 42 
ZV1 C24 H6  SING N N 43 
ZV1 C25 H7  SING N N 44 
ZV1 C25 H8  SING N N 45 
ZV1 C29 H9  SING N N 46 
ZV1 C29 H10 SING N N 47 
ZV1 C30 H11 SING N N 48 
ZV1 C30 H12 SING N N 49 
ZV1 C31 H13 SING N N 50 
ZV1 C31 H14 SING N N 51 
ZV1 C32 H15 SING N N 52 
ZV1 C32 H16 SING N N 53 
ZV1 C33 H17 SING N N 54 
ZV1 C33 H18 SING N N 55 
ZV1 C05 H19 SING N N 56 
ZV1 C06 H20 SING N N 57 
ZV1 N11 H22 SING N N 58 
ZV1 N11 H23 SING N N 59 
ZV1 N19 H24 SING N N 60 
ZV1 O23 H25 SING N N 61 
ZV1 O28 H26 SING N N 62 
ZV1 N03 H21 SING N N 63 
# 
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 
ZV1 SMILES           ACDLabs              12.01 "O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCCn1ccc2N=C(N)NC(=O)c21"                                                                                                                                                        
ZV1 InChI            InChI                1.06  "InChI=1S/C23H26FN5O6/c24-15-12-13(5-6-14(15)20(32)26-17(22(34)35)7-8-18(30)31)4-2-1-3-10-29-11-9-16-19(29)21(33)28-23(25)27-16/h5-6,9,11-12,17H,1-4,7-8,10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t17-/m1/s1" 
ZV1 InChIKey         InChI                1.06  SPSKTOLBULFCQW-QGZVFWFLSA-N                                                                                                                                                                                           
ZV1 SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O)N1"                                                                                                                                                  
ZV1 SMILES           CACTVS               3.385 "NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1"                                                                                                                                                   
ZV1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CCCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@H](CCC(=O)O)C(=O)O"                                                                                                                                                  
ZV1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CCCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=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 
ZV1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid"                              
ZV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[[4-[5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluoranyl-phenyl]carbonylamino]pentanedioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZV1 "Create component" 2023-04-05 RCSB 
ZV1 "Initial release"  2024-03-20 RCSB 
# 
