data_J4G # _chem_comp.id J4G _chem_comp.name "3'-deoxy-3'-[(L-alpha-glutamyl)amino]adenosine 5'-(dihydrogen phosphate)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N7 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-09 _chem_comp.pdbx_modified_date 2019-06-14 _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 475.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J4G _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 6EC8 _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 J4G N12 N1 N 0 1 N N N 69.581 -8.514 248.216 -3.556 3.745 -1.425 N12 J4G 1 J4G C15 C1 C 0 1 N N N 65.164 -7.637 252.441 -0.579 -2.432 -0.486 C15 J4G 2 J4G C22 C2 C 0 1 N N R 67.797 -7.328 254.822 1.618 0.275 0.394 C22 J4G 3 J4G C24 C3 C 0 1 Y N N 68.308 -8.966 256.549 3.882 1.406 0.450 C24 J4G 4 J4G C26 C4 C 0 1 Y N N 69.998 -8.967 258.122 4.701 3.478 1.014 C26 J4G 5 J4G C28 C5 C 0 1 Y N N 68.490 -10.782 258.080 6.235 1.909 0.299 C28 J4G 6 J4G O01 O1 O 0 1 N N N 69.039 -5.890 253.508 0.745 2.185 -0.877 O01 J4G 7 J4G C02 C6 C 0 1 N N R 68.597 -7.299 253.729 0.892 0.763 -0.885 C02 J4G 8 J4G C03 C7 C 0 1 N N S 67.668 -7.735 252.654 -0.484 0.065 -0.764 C03 J4G 9 J4G N04 N2 N 0 1 N N N 67.938 -7.297 251.357 -1.479 0.981 -0.202 N04 J4G 10 J4G C05 C8 C 0 1 N N N 68.414 -8.227 250.320 -2.216 1.759 -1.019 C05 J4G 11 J4G C06 C9 C 0 1 N N S 68.641 -7.687 248.903 -3.240 2.702 -0.441 C06 J4G 12 J4G C07 C10 C 0 1 N N N 67.262 -7.572 248.172 -4.512 1.924 -0.096 C07 J4G 13 J4G C08 C11 C 0 1 N N N 67.245 -7.911 246.639 -5.504 2.855 0.604 C08 J4G 14 J4G C09 C12 C 0 1 N N N 68.356 -7.354 245.752 -6.757 2.089 0.944 C09 J4G 15 J4G O10 O2 O 0 1 N N N 69.429 -8.010 245.525 -7.773 2.706 1.567 O10 J4G 16 J4G O11 O3 O 0 1 N N N 68.191 -6.225 245.222 -6.847 0.919 0.655 O11 J4G 17 J4G O13 O4 O 0 1 N N N 68.560 -9.386 250.561 -2.056 1.700 -2.220 O13 J4G 18 J4G C14 C13 C 0 1 N N S 66.388 -6.911 253.045 -0.227 -1.110 0.200 C14 J4G 19 J4G O16 O5 O 0 1 N N N 63.972 -7.001 252.886 -0.450 -3.503 0.451 O16 J4G 20 J4G P17 P1 P 0 1 N N N 62.787 -6.733 251.694 -0.743 -5.040 0.071 P17 J4G 21 J4G O18 O6 O 0 1 N N N 63.223 -5.620 250.755 -2.108 -5.158 -0.490 O18 J4G 22 J4G O19 O7 O 0 1 N N N 62.674 -7.975 250.837 0.330 -5.537 -1.021 O19 J4G 23 J4G O20 O8 O 0 1 N N N 61.555 -6.337 252.500 -0.625 -5.952 1.393 O20 J4G 24 J4G O21 O9 O 0 1 N N N 66.374 -6.850 254.334 1.171 -1.090 0.539 O21 J4G 25 J4G N23 N3 N 0 1 Y N N 67.548 -8.584 255.487 3.072 0.325 0.213 N23 J4G 26 J4G N25 N4 N 0 1 Y N N 69.418 -8.363 257.089 3.688 2.648 0.880 N25 J4G 27 J4G N27 N5 N 0 1 Y N N 69.549 -10.140 258.572 5.944 3.130 0.735 N27 J4G 28 J4G N29 N6 N 0 1 N N N 68.087 -11.975 258.677 7.541 1.554 0.009 N29 J4G 29 J4G C30 C14 C 0 1 Y N N 67.807 -10.199 256.982 5.187 0.987 0.139 C30 J4G 30 J4G N31 N7 N 0 1 Y N N 66.735 -10.480 256.221 5.106 -0.302 -0.269 N31 J4G 31 J4G C32 C15 C 0 1 Y N N 66.594 -9.482 255.352 3.866 -0.694 -0.221 C32 J4G 32 J4G H1 H1 H 0 1 N N N 70.437 -8.546 248.732 -2.746 4.314 -1.621 H1 J4G 33 J4G H2 H2 H 0 1 N N N 69.210 -9.438 248.128 -3.929 3.343 -2.272 H2 J4G 34 J4G H4 H4 H 0 1 N N N 65.163 -8.688 252.766 -1.606 -2.390 -0.850 H4 J4G 35 J4G H5 H5 H 0 1 N N N 65.216 -7.593 251.343 0.097 -2.598 -1.324 H5 J4G 36 J4G H6 H6 H 0 1 N N N 68.147 -6.597 255.565 1.319 0.871 1.256 H6 J4G 37 J4G H7 H7 H 0 1 N N N 70.845 -8.501 258.604 4.509 4.481 1.366 H7 J4G 38 J4G H8 H8 H 0 1 N N N 69.631 -5.630 254.204 1.584 2.667 -0.861 H8 J4G 39 J4G H9 H9 H 0 1 N N N 69.461 -7.976 253.805 1.419 0.434 -1.781 H9 J4G 40 J4G H10 H10 H 0 1 N N N 67.461 -8.814 252.711 -0.810 -0.304 -1.737 H10 J4G 41 J4G H11 H11 H 0 1 N N N 67.806 -6.333 251.128 -1.607 1.028 0.759 H11 J4G 42 J4G H12 H12 H 0 1 N N N 69.052 -6.671 248.992 -2.840 3.163 0.462 H12 J4G 43 J4G H13 H13 H 0 1 N N N 66.909 -6.537 248.288 -4.961 1.537 -1.011 H13 J4G 44 J4G H14 H14 H 0 1 N N N 66.562 -8.257 248.672 -4.263 1.094 0.565 H14 J4G 45 J4G H15 H15 H 0 1 N N N 66.292 -7.539 246.236 -5.056 3.241 1.519 H15 J4G 46 J4G H16 H16 H 0 1 N N N 67.278 -9.007 246.549 -5.754 3.684 -0.057 H16 J4G 47 J4G H17 H17 H 0 1 N N N 69.989 -7.510 244.943 -8.556 2.174 1.764 H17 J4G 48 J4G H18 H18 H 0 1 N N N 66.466 -5.917 252.581 -0.829 -0.988 1.101 H18 J4G 49 J4G H19 H19 H 0 1 N N N 62.898 -7.762 249.939 1.248 -5.488 -0.722 H19 J4G 50 J4G H20 H20 H 0 1 N N N 61.288 -5.457 252.260 -0.790 -6.892 1.238 H20 J4G 51 J4G H21 H21 H 0 1 N N N 68.696 -12.188 259.441 8.256 2.199 0.124 H21 J4G 52 J4G H22 H22 H 0 1 N N N 67.150 -11.879 259.014 7.741 0.659 -0.309 H22 J4G 53 J4G H23 H23 H 0 1 N N N 65.797 -9.417 254.626 3.517 -1.681 -0.490 H23 J4G 54 # # 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 J4G O11 C09 DOUB N N 1 J4G O10 C09 SING N N 2 J4G C09 C08 SING N N 3 J4G C08 C07 SING N N 4 J4G C07 C06 SING N N 5 J4G N12 C06 SING N N 6 J4G C06 C05 SING N N 7 J4G C05 O13 DOUB N N 8 J4G C05 N04 SING N N 9 J4G O18 P17 DOUB N N 10 J4G O19 P17 SING N N 11 J4G N04 C03 SING N N 12 J4G P17 O20 SING N N 13 J4G P17 O16 SING N N 14 J4G C15 O16 SING N N 15 J4G C15 C14 SING N N 16 J4G C03 C14 SING N N 17 J4G C03 C02 SING N N 18 J4G C14 O21 SING N N 19 J4G O01 C02 SING N N 20 J4G C02 C22 SING N N 21 J4G O21 C22 SING N N 22 J4G C22 N23 SING N N 23 J4G C32 N23 SING Y N 24 J4G C32 N31 DOUB Y N 25 J4G N23 C24 SING Y N 26 J4G N31 C30 SING Y N 27 J4G C24 C30 DOUB Y N 28 J4G C24 N25 SING Y N 29 J4G C30 C28 SING Y N 30 J4G N25 C26 DOUB Y N 31 J4G C28 N27 DOUB Y N 32 J4G C28 N29 SING N N 33 J4G C26 N27 SING Y N 34 J4G N12 H1 SING N N 35 J4G N12 H2 SING N N 36 J4G C15 H4 SING N N 37 J4G C15 H5 SING N N 38 J4G C22 H6 SING N N 39 J4G C26 H7 SING N N 40 J4G O01 H8 SING N N 41 J4G C02 H9 SING N N 42 J4G C03 H10 SING N N 43 J4G N04 H11 SING N N 44 J4G C06 H12 SING N N 45 J4G C07 H13 SING N N 46 J4G C07 H14 SING N N 47 J4G C08 H15 SING N N 48 J4G C08 H16 SING N N 49 J4G O10 H17 SING N N 50 J4G C14 H18 SING N N 51 J4G O19 H19 SING N N 52 J4G O20 H20 SING N N 53 J4G N29 H21 SING N N 54 J4G N29 H22 SING N N 55 J4G C32 H23 SING N N 56 # # 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 J4G SMILES ACDLabs 12.01 "NC(C(NC3C(C(n2c1c(c(ncn1)N)nc2)OC3COP(O)(=O)O)O)=O)CCC(O)=O" J4G InChI InChI 1.03 "InChI=1S/C15H22N7O9P/c16-6(1-2-8(23)24)14(26)21-9-7(3-30-32(27,28)29)31-15(11(9)25)22-5-20-10-12(17)18-4-19-13(10)22/h4-7,9,11,15,25H,1-3,16H2,(H,21,26)(H,23,24)(H2,17,18,19)(H2,27,28,29)/t6-,7+,9+,11+,15+/m0/s1" J4G InChIKey InChI 1.03 SDRBGGWQNQDMBH-HQMNMZSFSA-N J4G SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC(O)=O)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23" J4G SMILES CACTVS 3.385 "N[CH](CCC(O)=O)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23" J4G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)NC(=O)[C@H](CCC(=O)O)N)O)N" J4G SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)NC(=O)C(CCC(=O)O)N)O)N" # # 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 J4G "SYSTEMATIC NAME" ACDLabs 12.01 "3'-deoxy-3'-[(L-alpha-glutamyl)amino]adenosine 5'-(dihydrogen phosphate)" J4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl]amino]-4-azanyl-5-oxidanylidene-pentanoic 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 J4G "Create component" 2018-08-09 RCSB J4G "Initial release" 2019-06-19 RCSB ##