data_NPJ # _chem_comp.id NPJ _chem_comp.name "4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACTOPYRANOSIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "P-NITROPHENYL MALTOSIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 463.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GGX _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 NPJ C1A C1A C 0 1 N N R 36.913 53.998 1.427 -3.342 -0.859 0.065 C1A NPJ 1 NPJ C2A C2A C 0 1 N N R 38.100 54.644 0.667 -4.374 -0.808 -1.064 C2A NPJ 2 NPJ C3A C3A C 0 1 N N S 39.236 53.579 0.530 -4.462 0.627 -1.596 C3A NPJ 3 NPJ C4A C4A C 0 1 N N S 39.689 53.175 1.948 -4.735 1.570 -0.418 C4A NPJ 4 NPJ C5A C5A C 0 1 N N R 38.459 52.567 2.691 -3.674 1.340 0.661 C5A NPJ 5 NPJ C6A C6A C 0 1 N N N 38.871 52.171 4.110 -3.917 2.302 1.826 C6A NPJ 6 NPJ O1A O1A O 0 1 N N N 36.461 52.867 0.653 -2.074 -0.426 -0.433 O1A NPJ 7 NPJ O2A O2A O 0 1 N N N 37.650 55.042 -0.633 -3.975 -1.687 -2.117 O2A NPJ 8 NPJ O3A O3A O 0 1 N N N 40.355 54.143 -0.167 -5.525 0.722 -2.546 O3A NPJ 9 NPJ O4A O4A O 0 1 N N N 40.743 52.189 1.842 -4.674 2.925 -0.867 O4A NPJ 10 NPJ O5A O5A O 0 1 N N N 37.372 53.569 2.772 -3.749 -0.004 1.132 O5A NPJ 11 NPJ O6A O6A O 0 1 N N N 37.722 51.663 4.801 -2.860 2.172 2.779 O6A NPJ 12 NPJ C1B C1B C 0 1 N N R 32.513 51.667 -0.572 1.592 -1.624 1.012 C1B NPJ 13 NPJ C2B C2B C 0 1 N N R 32.866 53.159 -0.673 0.472 -2.653 1.186 C2B NPJ 14 NPJ C3B C3B C 0 1 N N R 34.392 53.313 -0.668 -0.691 -2.288 0.256 C3B NPJ 15 NPJ C4B C4B C 0 1 N N S 34.940 52.700 0.642 -1.094 -0.833 0.523 C4B NPJ 16 NPJ C5B C5B C 0 1 N N R 34.524 51.209 0.677 0.143 0.059 0.401 C5B NPJ 17 NPJ C6B C6B C 0 1 N N N 35.051 50.576 1.966 -0.255 1.518 0.635 C6B NPJ 18 NPJ O1B O1B O 0 1 N N N 32.992 50.940 -1.713 2.019 -1.613 -0.352 O1B NPJ 19 NPJ O2B O2B O 0 1 N N N 32.327 53.703 -1.883 0.960 -3.954 0.853 O2B NPJ 20 NPJ O3B O3B O 0 1 N N N 34.736 54.705 -0.749 -1.802 -3.148 0.513 O3B NPJ 21 NPJ O5B O5B O 0 1 N N N 33.070 51.093 0.654 1.116 -0.328 1.369 O5B NPJ 22 NPJ O6B O6B O 0 1 N N N 34.679 49.195 2.008 0.877 2.362 0.415 O6B NPJ 23 NPJ C1C C1C C 0 1 Y N N 32.104 47.235 -3.641 5.479 0.628 -0.500 C1C NPJ 24 NPJ C2C C2C C 0 1 Y N N 31.758 47.459 -2.262 4.840 0.424 0.709 C2C NPJ 25 NPJ C3C C3C C 0 1 Y N N 32.058 48.666 -1.659 3.681 -0.326 0.761 C3C NPJ 26 NPJ C4C C4C C 0 1 Y N N 32.708 49.696 -2.390 3.158 -0.875 -0.401 C4C NPJ 27 NPJ C5C C5C C 0 1 Y N N 33.062 49.502 -3.751 3.804 -0.673 -1.612 C5C NPJ 28 NPJ C6C C6C C 0 1 Y N N 32.768 48.290 -4.377 4.960 0.082 -1.660 C6C NPJ 29 NPJ N1C N1C N 1 1 N N N 31.802 46.043 -4.228 6.720 1.433 -0.553 N1C NPJ 30 NPJ O2C O2C O -1 1 N N N 32.085 45.830 -5.397 7.178 1.914 0.467 O2C NPJ 31 NPJ O3C O3C O 0 1 N N N 31.240 45.167 -3.587 7.284 1.613 -1.618 O3C NPJ 32 NPJ H1A H1A H 0 1 N N N 36.086 54.711 1.558 -3.257 -1.881 0.432 H1A NPJ 33 NPJ H2A H2A H 0 1 N N N 38.479 55.523 1.209 -5.348 -1.115 -0.681 H2A NPJ 34 NPJ H3A H3A H 0 1 N N N 38.864 52.708 -0.028 -3.520 0.899 -2.072 H3A NPJ 35 NPJ H4A H4A H 0 1 N N N 40.069 54.045 2.503 -5.724 1.365 -0.009 H4A NPJ 36 NPJ H5A H5A H 0 1 N N N 38.105 51.684 2.138 -2.685 1.522 0.241 H5A NPJ 37 NPJ H6A1 1H6A H 0 0 N N N 39.650 51.396 4.067 -4.867 2.062 2.302 H6A1 NPJ 38 NPJ H6A2 2H6A H 0 0 N N N 39.268 53.048 4.642 -3.946 3.325 1.452 H6A2 NPJ 39 NPJ HO2A HO2A H 0 0 N N N 36.704 55.130 -0.628 -3.927 -2.574 -1.737 HO2A NPJ 40 NPJ HO3A HO3A H 0 0 N N N 40.129 54.268 -1.081 -5.317 0.104 -3.261 HO3A NPJ 41 NPJ HO4A HO4A H 0 0 N N N 40.884 51.973 0.928 -5.352 3.024 -1.549 HO4A NPJ 42 NPJ HO6A HO6A H 0 0 N N N 37.929 51.551 5.721 -3.051 2.793 3.494 HO6A NPJ 43 NPJ H1B H1B H 0 1 N N N 31.417 51.583 -0.545 2.432 -1.891 1.652 H1B NPJ 44 NPJ H2B H2B H 0 1 N N N 32.437 53.700 0.183 0.128 -2.646 2.220 H2B NPJ 45 NPJ H3B H3B H 0 1 N N N 34.832 52.794 -1.532 -0.377 -2.396 -0.782 H3B NPJ 46 NPJ H4B H4B H 0 1 N N N 34.535 53.200 1.534 -1.507 -0.748 1.528 H4B NPJ 47 NPJ H5B H5B H 0 1 N N N 34.943 50.696 -0.201 0.565 -0.045 -0.599 H5B NPJ 48 NPJ H6B1 1H6B H 0 0 N N N 36.147 50.661 1.994 -1.052 1.792 -0.055 H6B1 NPJ 49 NPJ H6B2 2H6B H 0 0 N N N 34.619 51.098 2.833 -0.604 1.639 1.661 H6B2 NPJ 50 NPJ HO2B HO2B H 0 0 N N N 32.208 54.640 -1.784 1.689 -4.144 1.460 HO2B NPJ 51 NPJ HO3B HO3B H 0 0 N N N 34.812 55.064 0.127 -1.505 -4.051 0.333 HO3B NPJ 52 NPJ HO6B HO6B H 0 0 N N N 34.597 48.862 1.122 0.584 3.270 0.573 HO6B NPJ 53 NPJ H2C H2C H 0 1 N N N 31.263 46.683 -1.697 5.248 0.851 1.613 H2C NPJ 54 NPJ H3C H3C H 0 1 N N N 31.796 48.827 -0.624 3.182 -0.485 1.706 H3C NPJ 55 NPJ H5C H5C H 0 1 N N N 33.557 50.289 -4.300 3.399 -1.099 -2.518 H5C NPJ 56 NPJ H6C H6C H 0 1 N N N 33.036 48.139 -5.412 5.461 0.244 -2.603 H6C NPJ 57 # # 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 NPJ C1A C2A SING N N 1 NPJ C1A O1A SING N N 2 NPJ C1A O5A SING N N 3 NPJ C1A H1A SING N N 4 NPJ C2A C3A SING N N 5 NPJ C2A O2A SING N N 6 NPJ C2A H2A SING N N 7 NPJ C3A C4A SING N N 8 NPJ C3A O3A SING N N 9 NPJ C3A H3A SING N N 10 NPJ C4A C5A SING N N 11 NPJ C4A O4A SING N N 12 NPJ C4A H4A SING N N 13 NPJ C5A C6A SING N N 14 NPJ C5A O5A SING N N 15 NPJ C5A H5A SING N N 16 NPJ C6A O6A SING N N 17 NPJ C6A H6A1 SING N N 18 NPJ C6A H6A2 SING N N 19 NPJ O1A C4B SING N N 20 NPJ O2A HO2A SING N N 21 NPJ O3A HO3A SING N N 22 NPJ O4A HO4A SING N N 23 NPJ O6A HO6A SING N N 24 NPJ C1B C2B SING N N 25 NPJ C1B O1B SING N N 26 NPJ C1B O5B SING N N 27 NPJ C1B H1B SING N N 28 NPJ C2B C3B SING N N 29 NPJ C2B O2B SING N N 30 NPJ C2B H2B SING N N 31 NPJ C3B C4B SING N N 32 NPJ C3B O3B SING N N 33 NPJ C3B H3B SING N N 34 NPJ C4B C5B SING N N 35 NPJ C4B H4B SING N N 36 NPJ C5B C6B SING N N 37 NPJ C5B O5B SING N N 38 NPJ C5B H5B SING N N 39 NPJ C6B O6B SING N N 40 NPJ C6B H6B1 SING N N 41 NPJ C6B H6B2 SING N N 42 NPJ O1B C4C SING N N 43 NPJ O2B HO2B SING N N 44 NPJ O3B HO3B SING N N 45 NPJ O6B HO6B SING N N 46 NPJ C1C C2C DOUB Y N 47 NPJ C1C C6C SING Y N 48 NPJ C1C N1C SING N N 49 NPJ C2C C3C SING Y N 50 NPJ C2C H2C SING N N 51 NPJ C3C C4C DOUB Y N 52 NPJ C3C H3C SING N N 53 NPJ C4C C5C SING Y N 54 NPJ C5C C6C DOUB Y N 55 NPJ C5C H5C SING N N 56 NPJ C6C H6C SING N N 57 NPJ N1C O2C SING N N 58 NPJ N1C O3C DOUB N N 59 # # 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 NPJ SMILES ACDLabs 10.04 "[O-][N+](=O)c3ccc(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)cc3" NPJ SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" NPJ SMILES CACTVS 3.341 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O" NPJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O" NPJ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O" NPJ InChI InChI 1.03 "InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1" NPJ InChIKey InChI 1.03 IAYJZWFYUSNIPN-LTHBGAKLSA-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 NPJ "SYSTEMATIC NAME" ACDLabs 10.04 "4-nitrophenyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside" NPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NPJ "Create component" 2006-04-07 RCSB NPJ "Modify descriptor" 2011-06-04 RCSB NPJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NPJ _pdbx_chem_comp_synonyms.name "P-NITROPHENYL MALTOSIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##