data_GZ7 # _chem_comp.id GZ7 _chem_comp.name "10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H30 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-06-06 _chem_comp.pdbx_modified_date 2018-08-31 _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 440.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZ7 _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 6DN1 _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 GZ7 C4 C1 C 0 1 Y N N 67.174 72.653 -73.169 4.455 2.721 -0.318 C4 GZ7 1 GZ7 O4 O1 O 0 1 N N N 68.056 72.857 -72.217 5.700 2.666 -0.843 O4 GZ7 2 GZ7 C6 C2 C 0 1 Y N N 64.576 70.232 -69.990 3.685 -2.013 -0.849 C6 GZ7 3 GZ7 N1 N1 N 0 1 Y N N 65.269 72.253 -75.075 1.908 2.912 0.759 N1 GZ7 4 GZ7 C7 C3 C 0 1 Y N N 63.391 69.627 -69.577 2.857 -3.076 -0.697 C7 GZ7 5 GZ7 C8 C4 C 0 1 Y N N 62.316 69.577 -70.482 1.576 -2.936 -0.142 C8 GZ7 6 GZ7 C9 C5 C 0 1 Y N N 62.465 70.031 -71.794 1.105 -1.711 0.273 C9 GZ7 7 GZ7 C10 C6 C 0 1 Y N N 65.073 71.758 -73.845 2.290 1.678 0.391 C10 GZ7 8 GZ7 C11 C7 C 0 1 N N N 59.009 66.822 -71.109 -2.954 -4.174 0.083 C11 GZ7 9 GZ7 C12 C8 C 0 1 N N N 58.609 67.399 -69.846 -2.577 -5.183 1.183 C12 GZ7 10 GZ7 N3 N2 N 0 1 Y N N 67.372 73.180 -74.413 3.936 3.865 0.097 N3 GZ7 11 GZ7 C13 C9 C 0 1 N N N 58.644 68.861 -70.145 -1.036 -5.272 1.190 C13 GZ7 12 GZ7 C01 C10 C 0 1 N N N 62.918 69.682 -75.396 -0.848 1.066 -0.023 C01 GZ7 13 GZ7 N01 N3 N 0 1 N N N 61.077 69.164 -70.020 0.765 -4.059 -0.009 N01 GZ7 14 GZ7 O01 O2 O 0 1 N N N 57.068 66.178 -77.254 -7.194 2.023 0.697 O01 GZ7 15 GZ7 C02 C11 C 0 1 N N N 62.788 70.935 -74.553 0.153 0.784 1.100 C02 GZ7 16 GZ7 C2 C12 C 0 1 Y N N 66.394 72.935 -75.281 2.714 3.940 0.610 C2 GZ7 17 GZ7 O02 O3 O 0 1 N N N 58.958 65.113 -76.905 -8.072 2.379 -1.299 O02 GZ7 18 GZ7 O2 O4 O 0 1 N N N 66.460 73.425 -76.521 2.269 5.155 1.007 O2 GZ7 19 GZ7 C03 C13 C 0 1 N N N 62.008 68.511 -74.997 -2.248 1.231 0.571 C03 GZ7 20 GZ7 C04 C14 C 0 1 N N N 60.595 68.582 -75.555 -3.248 1.514 -0.552 C04 GZ7 21 GZ7 C4A C15 C 0 1 Y N N 66.032 71.910 -72.814 3.628 1.516 -0.191 C4A GZ7 22 GZ7 C05 C16 C 0 1 N N N 60.371 67.555 -76.627 -4.648 1.678 0.042 C05 GZ7 23 GZ7 C5A C17 C 0 1 Y N N 64.714 70.767 -71.282 3.260 -0.729 -0.443 C5A GZ7 24 GZ7 N5 N4 N 0 1 Y N N 65.891 71.419 -71.542 4.054 0.329 -0.581 N5 GZ7 25 GZ7 C06 C18 C 0 1 N N N 58.951 67.516 -77.163 -5.649 1.961 -1.081 C06 GZ7 26 GZ7 C07 C19 C 0 1 N N N 58.284 66.163 -77.097 -7.028 2.123 -0.496 C07 GZ7 27 GZ7 C7M C20 C 0 1 N N N 63.295 69.026 -68.201 3.324 -4.440 -1.135 C7M GZ7 28 GZ7 C08 C21 C 0 1 N N N 59.916 69.032 -70.881 -0.575 -3.930 0.569 C08 GZ7 29 GZ7 C09 C22 C 0 1 N N N 60.029 67.771 -71.686 -1.629 -3.687 -0.540 C09 GZ7 30 GZ7 C9A C23 C 0 1 Y N N 63.654 70.615 -72.214 1.921 -0.574 0.139 C9A GZ7 31 GZ7 N10 N5 N 1 1 Y N N 63.841 71.094 -73.533 1.493 0.626 0.532 N10 GZ7 32 GZ7 H41 H1 H 0 1 N N N 68.769 73.387 -72.554 5.728 2.794 -1.801 H41 GZ7 33 GZ7 H61 H2 H 0 1 N N N 65.407 70.291 -69.302 4.666 -2.148 -1.279 H61 GZ7 34 GZ7 H91 H3 H 0 1 N N N 61.646 69.927 -72.491 0.116 -1.624 0.697 H91 GZ7 35 GZ7 H111 H4 H 0 0 N N N 58.143 66.734 -71.782 -3.566 -4.661 -0.675 H111 GZ7 36 GZ7 H112 H5 H 0 0 N N N 59.455 65.828 -70.953 -3.495 -3.334 0.517 H112 GZ7 37 GZ7 H121 H6 H 0 0 N N N 57.598 67.074 -69.561 -2.934 -4.831 2.151 H121 GZ7 38 GZ7 H122 H7 H 0 0 N N N 59.317 67.138 -69.046 -3.007 -6.159 0.959 H122 GZ7 39 GZ7 H132 H8 H 0 0 N N N 58.644 69.452 -69.217 -0.664 -5.368 2.210 H132 GZ7 40 GZ7 H131 H9 H 0 0 N N N 57.787 69.156 -70.768 -0.701 -6.112 0.582 H131 GZ7 41 GZ7 H012 H10 H 0 0 N N N 63.960 69.337 -75.330 -0.563 1.982 -0.541 H012 GZ7 42 GZ7 H011 H11 H 0 0 N N N 62.686 69.950 -76.437 -0.847 0.235 -0.727 H011 GZ7 43 GZ7 H013 H12 H 0 0 N N N 60.818 69.815 -69.306 1.087 -4.927 -0.298 H013 GZ7 44 GZ7 H022 H13 H 0 0 N N N 62.824 71.806 -75.224 0.152 1.615 1.805 H022 GZ7 45 GZ7 H021 H14 H 0 0 N N N 61.815 70.906 -74.041 -0.132 -0.132 1.618 H021 GZ7 46 GZ7 H1 H15 H 0 1 N N N 58.379 64.360 -76.903 -8.937 2.475 -0.878 H1 GZ7 47 GZ7 H21 H16 H 0 1 N N N 65.678 73.179 -77.001 2.469 5.365 1.929 H21 GZ7 48 GZ7 H031 H17 H 0 0 N N N 61.942 68.488 -73.899 -2.533 0.315 1.090 H031 GZ7 49 GZ7 H032 H18 H 0 0 N N N 62.471 67.580 -75.356 -2.248 2.063 1.276 H032 GZ7 50 GZ7 H042 H19 H 0 0 N N N 60.429 69.583 -75.980 -2.963 2.429 -1.070 H042 GZ7 51 GZ7 H041 H20 H 0 0 N N N 59.880 68.407 -74.738 -3.248 0.682 -1.256 H041 GZ7 52 GZ7 H051 H21 H 0 0 N N N 60.611 66.565 -76.212 -4.933 0.763 0.561 H051 GZ7 53 GZ7 H052 H22 H 0 0 N N N 61.050 67.776 -77.464 -4.649 2.510 0.747 H052 GZ7 54 GZ7 H061 H23 H 0 0 N N N 58.974 67.835 -78.216 -5.364 2.876 -1.599 H061 GZ7 55 GZ7 H062 H24 H 0 0 N N N 58.346 68.224 -76.579 -5.648 1.129 -1.785 H062 GZ7 56 GZ7 H7M1 H25 H 0 0 N N N 63.614 67.974 -68.237 3.824 -4.937 -0.304 H7M1 GZ7 57 GZ7 H7M3 H26 H 0 0 N N N 63.946 69.584 -67.511 2.466 -5.034 -1.450 H7M3 GZ7 58 GZ7 H7M2 H27 H 0 0 N N N 62.254 69.081 -67.849 4.019 -4.336 -1.968 H7M2 GZ7 59 GZ7 H081 H28 H 0 0 N N N 59.843 69.896 -71.558 -0.600 -3.132 1.311 H081 GZ7 60 GZ7 H091 H29 H 0 0 N N N 61.040 67.348 -71.595 -1.389 -4.269 -1.429 H091 GZ7 61 GZ7 H092 H30 H 0 0 N N N 59.809 67.972 -72.745 -1.690 -2.626 -0.782 H092 GZ7 62 # 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 GZ7 O01 C07 DOUB N N 1 GZ7 C06 C07 SING N N 2 GZ7 C06 C05 SING N N 3 GZ7 C07 O02 SING N N 4 GZ7 C05 C04 SING N N 5 GZ7 O2 C2 SING N N 6 GZ7 C04 C03 SING N N 7 GZ7 C01 C03 SING N N 8 GZ7 C01 C02 SING N N 9 GZ7 C2 N1 DOUB Y N 10 GZ7 C2 N3 SING Y N 11 GZ7 N1 C10 SING Y N 12 GZ7 C02 N10 SING N N 13 GZ7 N3 C4 DOUB Y N 14 GZ7 C10 N10 DOUB Y N 15 GZ7 C10 C4A SING Y N 16 GZ7 N10 C9A SING Y N 17 GZ7 C4 C4A SING Y N 18 GZ7 C4 O4 SING N N 19 GZ7 C4A N5 DOUB Y N 20 GZ7 C9A C9 DOUB Y N 21 GZ7 C9A C5A SING Y N 22 GZ7 C9 C8 SING Y N 23 GZ7 C09 C11 SING N N 24 GZ7 C09 C08 SING N N 25 GZ7 N5 C5A SING Y N 26 GZ7 C5A C6 DOUB Y N 27 GZ7 C11 C12 SING N N 28 GZ7 C08 C13 SING N N 29 GZ7 C08 N01 SING N N 30 GZ7 C8 N01 SING N N 31 GZ7 C8 C7 DOUB Y N 32 GZ7 C13 C12 SING N N 33 GZ7 C6 C7 SING Y N 34 GZ7 C7 C7M SING N N 35 GZ7 O4 H41 SING N N 36 GZ7 C6 H61 SING N N 37 GZ7 C9 H91 SING N N 38 GZ7 C11 H111 SING N N 39 GZ7 C11 H112 SING N N 40 GZ7 C12 H121 SING N N 41 GZ7 C12 H122 SING N N 42 GZ7 C13 H132 SING N N 43 GZ7 C13 H131 SING N N 44 GZ7 C01 H012 SING N N 45 GZ7 C01 H011 SING N N 46 GZ7 N01 H013 SING N N 47 GZ7 C02 H022 SING N N 48 GZ7 C02 H021 SING N N 49 GZ7 O02 H1 SING N N 50 GZ7 O2 H21 SING N N 51 GZ7 C03 H031 SING N N 52 GZ7 C03 H032 SING N N 53 GZ7 C04 H042 SING N N 54 GZ7 C04 H041 SING N N 55 GZ7 C05 H051 SING N N 56 GZ7 C05 H052 SING N N 57 GZ7 C06 H061 SING N N 58 GZ7 C06 H062 SING N N 59 GZ7 C7M H7M1 SING N N 60 GZ7 C7M H7M3 SING N N 61 GZ7 C7M H7M2 SING N N 62 GZ7 C08 H081 SING N N 63 GZ7 C09 H091 SING N N 64 GZ7 C09 H092 SING N N 65 # 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 GZ7 SMILES ACDLabs 12.01 "c1(c2c(nc(n1)O)[n+](CCCCCCC(=O)O)c3cc(c(cc3n2)C)NC4CCCC4)O" GZ7 InChI InChI 1.03 "InChI=1S/C23H29N5O4/c1-14-12-17-18(13-16(14)24-15-8-5-6-9-15)28(11-7-3-2-4-10-19(29)30)21-20(25-17)22(31)27-23(32)26-21/h12-13,15H,2-11H2,1H3,(H3,24,26,27,29,30,31,32)/p+1" GZ7 InChIKey InChI 1.03 AJTKEKBUVMMJJR-UHFFFAOYSA-O GZ7 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nc3c(O)nc(O)nc3[n+](CCCCCCC(O)=O)c2cc1NC4CCCC4" GZ7 SMILES CACTVS 3.385 "Cc1cc2nc3c(O)nc(O)nc3[n+](CCCCCCC(O)=O)c2cc1NC4CCCC4" GZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1NC3CCCC3)[n+](c4c(n2)c(nc(n4)O)O)CCCCCCC(=O)O" GZ7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1NC3CCCC3)[n+](c4c(n2)c(nc(n4)O)O)CCCCCCC(=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 GZ7 "SYSTEMATIC NAME" ACDLabs 12.01 "10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium" GZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[8-(cyclopentylamino)-7-methyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-ium-10-yl]heptanoic 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 GZ7 "Create component" 2018-06-06 RCSB GZ7 "Initial release" 2018-09-05 RCSB #