data_GOP # _chem_comp.id GOP _chem_comp.name Glucopine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-12 _chem_comp.pdbx_modified_date 2016-09-16 _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 310.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GOP _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 5L9O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GOP OAN O1 O 0 1 N N N 54.018 -65.569 77.185 -7.076 0.540 -0.160 OAN GOP 1 GOP CAM C1 C 0 1 N N N 54.773 -64.607 76.441 -5.842 0.879 0.476 CAM GOP 2 GOP CAL C2 C 0 1 N N R 53.964 -63.389 75.942 -4.674 0.375 -0.373 CAL GOP 3 GOP OAT O2 O 0 1 N N N 54.869 -62.527 75.234 -4.659 1.070 -1.622 OAT GOP 4 GOP CAK C3 C 0 1 N N R 52.623 -63.633 75.185 -3.359 0.627 0.367 CAK GOP 5 GOP OAS O3 O 0 1 N N N 52.001 -62.358 75.001 -3.375 -0.067 1.616 OAS GOP 6 GOP CAJ C4 C 0 1 N N R 52.556 -64.404 73.845 -2.191 0.123 -0.482 CAJ GOP 7 GOP OAR O4 O 0 1 N N N 51.221 -64.335 73.298 -2.402 -1.250 -0.816 OAR GOP 8 GOP CAI C5 C 0 1 N N S 52.973 -65.884 73.991 -0.888 0.261 0.308 CAI GOP 9 GOP OAQ O5 O 0 1 N N N 52.248 -66.546 75.025 -1.017 -0.417 1.560 OAQ GOP 10 GOP CAH C6 C 0 1 N N N 52.919 -66.683 72.685 0.261 -0.357 -0.490 CAH GOP 11 GOP N N1 N 0 1 N N N 53.656 -67.945 72.840 1.512 -0.225 0.269 N GOP 12 GOP CA C7 C 0 1 N N S 53.647 -68.818 71.665 2.640 -0.809 -0.469 CA GOP 13 GOP C C8 C 0 1 N N N 52.339 -69.619 71.683 2.706 -2.290 -0.196 C GOP 14 GOP O O6 O 0 1 N N N 52.151 -70.276 70.657 1.897 -2.806 0.538 O GOP 15 GOP CB C9 C 0 1 N N N 54.877 -69.747 71.624 3.943 -0.148 -0.015 CB GOP 16 GOP CG C10 C 0 1 N N N 54.892 -70.779 72.767 3.927 1.332 -0.405 CG GOP 17 GOP CD C11 C 0 1 N N N 56.196 -71.575 72.934 5.210 1.983 0.042 CD GOP 18 GOP OE1 O7 O 0 1 N N N 56.467 -72.042 74.047 6.055 1.328 0.616 OE1 GOP 19 GOP NE2 N2 N 0 1 N N N 56.976 -71.763 71.865 5.419 3.293 -0.195 NE2 GOP 20 GOP OXT O8 O 0 1 N N N 51.601 -69.585 72.709 3.665 -3.035 -0.768 OXT GOP 21 GOP H1 H1 H 0 1 N N N 54.587 -66.281 77.452 -7.861 0.830 0.324 H1 GOP 22 GOP H2 H2 H 0 1 N N N 55.203 -65.114 75.564 -5.774 1.962 0.582 H2 GOP 23 GOP H3 H3 H 0 1 N N N 55.584 -64.237 77.085 -5.802 0.415 1.462 H3 GOP 24 GOP H4 H4 H 0 1 N N N 53.677 -62.846 76.855 -4.791 -0.693 -0.553 H4 GOP 25 GOP H5 H5 H 0 1 N N N 55.664 -62.416 75.742 -4.557 2.028 -1.538 H5 GOP 26 GOP H6 H6 H 0 1 N N N 51.990 -64.200 75.884 -3.243 1.696 0.547 H6 GOP 27 GOP H7 H7 H 0 1 N N N 52.033 -61.869 75.815 -3.476 -1.025 1.532 H7 GOP 28 GOP H8 H8 H 0 1 N N N 53.257 -63.924 73.146 -2.125 0.713 -1.397 H8 GOP 29 GOP H9 H9 H 0 1 N N N 50.962 -63.425 73.207 -2.471 -1.835 -0.050 H9 GOP 30 GOP H10 H10 H 0 1 N N N 54.031 -65.869 74.293 -0.681 1.316 0.486 H10 GOP 31 GOP H11 H11 H 0 1 N N N 52.295 -66.034 75.824 -1.202 -1.363 1.478 H11 GOP 32 GOP H12 H12 H 0 1 N N N 53.374 -66.092 71.877 0.054 -1.413 -0.668 H12 GOP 33 GOP H13 H13 H 0 1 N N N 51.870 -66.901 72.434 0.359 0.160 -1.445 H13 GOP 34 GOP H14 H14 H 0 1 N N N 53.251 -68.449 73.603 1.424 -0.641 1.184 H14 GOP 35 GOP H16 H16 H 0 1 N N N 53.657 -68.198 70.756 2.501 -0.642 -1.537 H16 GOP 36 GOP H17 H17 H 0 1 N N N 54.877 -70.286 70.665 4.038 -0.238 1.067 H17 GOP 37 GOP H18 H18 H 0 1 N N N 55.785 -69.130 71.697 4.787 -0.641 -0.496 H18 GOP 38 GOP H19 H19 H 0 1 N N N 54.701 -70.243 73.708 3.831 1.422 -1.487 H19 GOP 39 GOP H20 H20 H 0 1 N N N 54.079 -71.497 72.583 3.082 1.825 0.077 H20 GOP 40 GOP H21 H21 H 0 1 N N N 57.816 -72.299 71.947 4.744 3.817 -0.654 H21 GOP 41 GOP H22 H22 H 0 1 N N N 56.720 -71.367 70.983 6.245 3.712 0.093 H22 GOP 42 GOP H23 H23 H 0 1 N N N 50.852 -70.155 72.580 3.667 -3.980 -0.563 H23 GOP 43 # 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 GOP O C DOUB N N 1 GOP CB CA SING N N 2 GOP CB CG SING N N 3 GOP CA C SING N N 4 GOP CA N SING N N 5 GOP C OXT SING N N 6 GOP NE2 CD SING N N 7 GOP CAH N SING N N 8 GOP CAH CAI SING N N 9 GOP CG CD SING N N 10 GOP CD OE1 DOUB N N 11 GOP OAR CAJ SING N N 12 GOP CAJ CAI SING N N 13 GOP CAJ CAK SING N N 14 GOP CAI OAQ SING N N 15 GOP OAS CAK SING N N 16 GOP CAK CAL SING N N 17 GOP OAT CAL SING N N 18 GOP CAL CAM SING N N 19 GOP CAM OAN SING N N 20 GOP OAN H1 SING N N 21 GOP CAM H2 SING N N 22 GOP CAM H3 SING N N 23 GOP CAL H4 SING N N 24 GOP OAT H5 SING N N 25 GOP CAK H6 SING N N 26 GOP OAS H7 SING N N 27 GOP CAJ H8 SING N N 28 GOP OAR H9 SING N N 29 GOP CAI H10 SING N N 30 GOP OAQ H11 SING N N 31 GOP CAH H12 SING N N 32 GOP CAH H13 SING N N 33 GOP N H14 SING N N 34 GOP CA H16 SING N N 35 GOP CB H17 SING N N 36 GOP CB H18 SING N N 37 GOP CG H19 SING N N 38 GOP CG H20 SING N N 39 GOP NE2 H21 SING N N 40 GOP NE2 H22 SING N N 41 GOP OXT H23 SING N N 42 # 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 GOP InChI InChI 1.03 "InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6-,7+,9+,10+/m0/s1" GOP InChIKey InChI 1.03 VPRLICVDSGMIKO-ZSAGQLGGSA-N GOP SMILES_CANONICAL CACTVS 3.385 "NC(=O)CC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" GOP SMILES CACTVS 3.385 "NC(=O)CC[CH](NC[CH](O)[CH](O)[CH](O)[CH](O)CO)C(O)=O" GOP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C(CC(=O)N)[C@@H](C(=O)O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O" GOP SMILES "OpenEye OEToolkits" 2.0.5 "C(CC(=O)N)C(C(=O)O)NCC(C(C(C(CO)O)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 GOP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]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 GOP "Create component" 2016-06-12 EBI GOP "Initial release" 2016-09-21 RCSB #