data_G0P # _chem_comp.id G0P _chem_comp.name "N-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-galactopyranosyloxy)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H35 N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-20 _chem_comp.pdbx_modified_date 2015-09-04 _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 481.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0P _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 4YW6 _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 G0P C12 C1 C 0 1 N N N -10.237 13.691 54.885 -6.827 1.086 -0.755 C12 G0P 1 G0P C13 C2 C 0 1 N N N -10.783 13.584 53.473 -7.802 2.129 -1.355 C13 G0P 2 G0P C14 C3 C 0 1 N N N -9.989 12.410 52.954 -7.919 3.150 -0.193 C14 G0P 3 G0P C15 C4 C 0 1 N N N -8.625 12.612 53.632 -6.501 3.147 0.415 C15 G0P 4 G0P N16 N1 N 0 1 N N N -8.813 13.576 54.698 -5.864 1.875 0.034 N16 G0P 5 G0P C17 C5 C 0 1 N N N -7.757 14.294 55.443 -4.610 1.498 0.354 C17 G0P 6 G0P O18 O1 O 0 1 N N N -8.037 15.074 56.330 -3.905 2.233 1.012 O18 G0P 7 G0P C19 C6 C 0 1 N N S -6.302 14.000 55.100 -4.085 0.162 -0.105 C19 G0P 8 G0P C20 C7 C 0 1 N N N -5.608 13.403 56.337 -4.964 -0.954 0.464 C20 G0P 9 G0P C21 C8 C 0 1 N N N -4.832 14.404 57.221 -4.507 -2.301 -0.101 C21 G0P 10 G0P C22 C9 C 0 1 N N N -5.176 14.207 58.721 -5.386 -3.417 0.467 C22 G0P 11 G0P C23 C10 C 0 1 N N N -4.009 13.603 59.495 -4.929 -4.763 -0.098 C23 G0P 12 G0P N24 N2 N 0 1 N N N -4.463 13.090 60.754 -5.773 -5.835 0.447 N24 G0P 13 G0P N25 N3 N 0 1 N N N -5.564 15.093 54.514 -2.709 -0.011 0.369 N25 G0P 14 G0P C26 C11 C 0 1 N N N -4.468 14.688 53.674 -1.683 0.493 -0.345 C26 G0P 15 G0P O27 O2 O 0 1 N N N -4.297 13.491 53.564 -1.898 1.090 -1.382 O27 G0P 16 G0P C28 C12 C 0 1 Y N N -3.460 15.542 52.876 -0.297 0.319 0.132 C28 G0P 17 G0P C29 C13 C 0 1 Y N N -3.538 17.034 52.536 0.769 0.840 -0.606 C29 G0P 18 G0P C30 C14 C 0 1 Y N N -2.531 17.613 51.778 2.060 0.675 -0.158 C30 G0P 19 G0P C31 C15 C 0 1 Y N N -1.379 16.749 51.304 2.305 -0.008 1.027 C31 G0P 20 G0P C32 C16 C 0 1 Y N N -1.330 15.438 51.596 1.247 -0.528 1.765 C32 G0P 21 G0P C33 C17 C 0 1 Y N N -2.426 14.806 52.415 -0.047 -0.363 1.326 C33 G0P 22 G0P O34 O3 O 0 1 N N N -0.256 17.193 50.511 3.579 -0.174 1.463 O34 G0P 23 G0P C35 C18 C 0 1 N N S -0.336 18.439 49.855 4.618 0.386 0.656 C35 G0P 24 G0P O36 O4 O 0 1 N N N -1.232 18.351 48.761 4.654 -0.282 -0.606 O36 G0P 25 G0P C37 C19 C 0 1 N N R -1.356 19.607 48.119 5.645 0.220 -1.504 C37 G0P 26 G0P C38 C20 C 0 1 N N N -2.360 19.439 47.008 5.572 -0.546 -2.826 C38 G0P 27 G0P O39 O5 O 0 1 N N N -3.618 19.105 47.560 4.319 -0.282 -3.461 O39 G0P 28 G0P C40 C21 C 0 1 N N R -0.034 20.096 47.564 7.033 0.037 -0.884 C40 G0P 29 G0P O41 O6 O 0 1 N N N 0.457 19.272 46.524 7.290 -1.355 -0.692 O41 G0P 30 G0P C42 C22 C 0 1 N N S 1.000 20.099 48.668 7.079 0.757 0.467 C42 G0P 31 G0P O43 O7 O 0 1 N N N 2.249 20.340 48.095 8.346 0.530 1.087 O43 G0P 32 G0P C44 C23 C 0 1 N N R 1.036 18.765 49.359 5.964 0.210 1.364 C44 G0P 33 G0P O45 O8 O 0 1 N N N 1.959 18.809 50.428 5.952 0.925 2.601 O45 G0P 34 G0P H121 H1 H 0 0 N N N -10.498 14.659 55.336 -7.365 0.390 -0.111 H121 G0P 35 G0P H122 H2 H 0 0 N N N -10.619 12.876 55.518 -6.313 0.545 -1.550 H122 G0P 36 G0P H132 H3 H 0 0 N N N -10.584 14.496 52.891 -7.376 2.596 -2.244 H132 G0P 37 G0P H131 H4 H 0 0 N N N -11.863 13.376 53.471 -8.768 1.678 -1.579 H131 G0P 38 G0P H141 H5 H 0 0 N N N -10.446 11.456 53.255 -8.174 4.139 -0.573 H141 G0P 39 G0P H142 H6 H 0 0 N N N -9.898 12.444 51.858 -8.654 2.817 0.540 H142 G0P 40 G0P H151 H7 H 0 0 N N N -8.265 11.658 54.046 -5.926 3.983 0.017 H151 G0P 41 G0P H152 H8 H 0 0 N N N -7.895 12.994 52.903 -6.563 3.220 1.501 H152 G0P 42 G0P H191 H9 H 0 0 N N N -6.325 13.194 54.352 -4.102 0.119 -1.194 H191 G0P 43 G0P H201 H10 H 0 0 N N N -6.380 12.929 56.961 -4.877 -0.968 1.550 H201 G0P 44 G0P H202 H11 H 0 0 N N N -4.898 12.639 55.989 -6.002 -0.776 0.185 H202 G0P 45 G0P H211 H12 H 0 0 N N N -3.753 14.249 57.077 -4.594 -2.287 -1.188 H211 G0P 46 G0P H212 H13 H 0 0 N N N -5.099 15.429 56.923 -3.469 -2.478 0.177 H212 G0P 47 G0P H222 H14 H 0 0 N N N -5.427 15.184 59.160 -5.299 -3.430 1.553 H222 G0P 48 G0P H221 H15 H 0 0 N N N -6.043 13.535 58.802 -6.425 -3.239 0.188 H221 G0P 49 G0P H231 H16 H 0 0 N N N -3.568 12.785 58.907 -5.017 -4.750 -1.185 H231 G0P 50 G0P H232 H17 H 0 0 N N N -3.249 14.379 59.671 -3.891 -4.941 0.181 H232 G0P 51 G0P H242 H18 H 0 0 N N N -3.690 12.697 61.252 -6.748 -5.659 0.257 H242 G0P 52 G0P H241 H19 H 0 0 N N N -4.863 13.832 61.291 -5.491 -6.735 0.089 H241 G0P 53 G0P H251 H21 H 0 0 N N N -5.795 16.052 54.678 -2.537 -0.488 1.196 H251 G0P 54 G0P H291 H22 H 0 0 N N N -4.369 17.629 52.883 0.580 1.371 -1.528 H291 G0P 55 G0P H301 H23 H 0 0 N N N -2.567 18.663 51.529 2.885 1.078 -0.728 H301 G0P 56 G0P H321 H24 H 0 0 N N N -0.505 14.837 51.244 1.441 -1.059 2.685 H321 G0P 57 G0P H331 H25 H 0 0 N N N -2.384 13.750 52.636 -0.868 -0.767 1.900 H331 G0P 58 G0P H351 H26 H 0 0 N N N -0.663 19.221 50.555 4.425 1.448 0.501 H351 G0P 59 G0P H371 H27 H 0 0 N N N -1.737 20.356 48.829 5.466 1.280 -1.688 H371 G0P 60 G0P H381 H28 H 0 0 N N N -2.030 18.635 46.333 6.384 -0.225 -3.478 H381 G0P 61 G0P H382 H29 H 0 0 N N N -2.445 20.380 46.444 5.662 -1.615 -2.632 H382 G0P 62 G0P H391 H30 H 0 0 N N N -4.253 18.999 46.861 4.203 -0.737 -4.306 H391 G0P 63 G0P H401 H31 H 0 0 N N N -0.164 21.126 47.200 7.787 0.459 -1.548 H401 G0P 64 G0P H411 H32 H 0 0 N N N 1.284 19.617 46.209 8.154 -1.546 -0.301 H411 G0P 65 G0P H421 H33 H 0 0 N N N 0.746 20.881 49.399 6.932 1.827 0.315 H421 G0P 66 G0P H431 H34 H 0 0 N N N 2.914 20.346 48.774 8.445 0.959 1.948 H431 G0P 67 G0P H441 H35 H 0 0 N N N 1.341 17.999 48.631 6.139 -0.849 1.556 H441 G0P 68 G0P H451 H36 H 0 0 N N N 1.980 17.965 50.863 5.269 0.630 3.219 H451 G0P 69 # 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 G0P O41 C40 SING N N 1 G0P C38 O39 SING N N 2 G0P C38 C37 SING N N 3 G0P C40 C37 SING N N 4 G0P C40 C42 SING N N 5 G0P O43 C42 SING N N 6 G0P C37 O36 SING N N 7 G0P C42 C44 SING N N 8 G0P O36 C35 SING N N 9 G0P C44 C35 SING N N 10 G0P C44 O45 SING N N 11 G0P C35 O34 SING N N 12 G0P O34 C31 SING N N 13 G0P C31 C32 DOUB Y N 14 G0P C31 C30 SING Y N 15 G0P C32 C33 SING Y N 16 G0P C30 C29 DOUB Y N 17 G0P C33 C28 DOUB Y N 18 G0P C29 C28 SING Y N 19 G0P C28 C26 SING N N 20 G0P C14 C13 SING N N 21 G0P C14 C15 SING N N 22 G0P C13 C12 SING N N 23 G0P O27 C26 DOUB N N 24 G0P C15 N16 SING N N 25 G0P C26 N25 SING N N 26 G0P N25 C19 SING N N 27 G0P N16 C12 SING N N 28 G0P N16 C17 SING N N 29 G0P C19 C17 SING N N 30 G0P C19 C20 SING N N 31 G0P C17 O18 DOUB N N 32 G0P C20 C21 SING N N 33 G0P C21 C22 SING N N 34 G0P C22 C23 SING N N 35 G0P C23 N24 SING N N 36 G0P C12 H121 SING N N 37 G0P C12 H122 SING N N 38 G0P C13 H132 SING N N 39 G0P C13 H131 SING N N 40 G0P C14 H141 SING N N 41 G0P C14 H142 SING N N 42 G0P C15 H151 SING N N 43 G0P C15 H152 SING N N 44 G0P C19 H191 SING N N 45 G0P C20 H201 SING N N 46 G0P C20 H202 SING N N 47 G0P C21 H211 SING N N 48 G0P C21 H212 SING N N 49 G0P C22 H222 SING N N 50 G0P C22 H221 SING N N 51 G0P C23 H231 SING N N 52 G0P C23 H232 SING N N 53 G0P N24 H242 SING N N 54 G0P N24 H241 SING N N 55 G0P N25 H251 SING N N 56 G0P C29 H291 SING N N 57 G0P C30 H301 SING N N 58 G0P C32 H321 SING N N 59 G0P C33 H331 SING N N 60 G0P C35 H351 SING N N 61 G0P C37 H371 SING N N 62 G0P C38 H381 SING N N 63 G0P C38 H382 SING N N 64 G0P O39 H391 SING N N 65 G0P C40 H401 SING N N 66 G0P O41 H411 SING N N 67 G0P C42 H421 SING N N 68 G0P O43 H431 SING N N 69 G0P C44 H441 SING N N 70 G0P O45 H451 SING N N 71 # 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 G0P SMILES ACDLabs 12.01 "C1CCCN1C(=O)C(CCCCN)NC(=O)c2ccc(cc2)OC3OC(CO)C(C(C3O)O)O" G0P InChI InChI 1.03 "InChI=1S/C23H35N3O8/c24-10-2-1-5-16(22(32)26-11-3-4-12-26)25-21(31)14-6-8-15(9-7-14)33-23-20(30)19(29)18(28)17(13-27)34-23/h6-9,16-20,23,27-30H,1-5,10-13,24H2,(H,25,31)/t16-,17+,18-,19-,20+,23+/m0/s1" G0P InChIKey InChI 1.03 GCYOKNSMKQYQAG-YWAVYKJCSA-N G0P SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@H](NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N3CCCC3" G0P SMILES CACTVS 3.385 "NCCCC[CH](NC(=O)c1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1)C(=O)N3CCCC3" G0P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)N[C@@H](CCCCN)C(=O)N2CCCC2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O" G0P SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)NC(CCCCN)C(=O)N2CCCC2)OC3C(C(C(C(O3)CO)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 G0P "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-galactopyranosyloxy)benzamide" G0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2S)-6-azanyl-1-oxidanylidene-1-pyrrolidin-1-yl-hexan-2-yl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G0P "Create component" 2015-03-20 EBI G0P "Initial release" 2015-09-09 RCSB #