data_RCB # _chem_comp.id RCB _chem_comp.name "4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H35 N O18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "p-nitrophenyl beta-D-cellotrioside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 625.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RCB _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 3A9A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 RCB C1A C1A C 0 1 N N S -16.651 3.538 -0.022 5.790 0.573 -0.007 C1A RCB 1 RCB O1A O1A O 0 1 N N N -15.702 2.758 0.548 4.608 0.887 0.732 O1A RCB 2 RCB C1B C1B C 0 1 N N S -12.145 0.610 -0.110 0.677 -0.495 0.450 C1B RCB 3 RCB O1B O1B O 0 1 N N N -11.065 -0.018 -0.822 -0.557 -0.910 -0.137 O1B RCB 4 RCB C1C C1C C 0 1 N N S -8.752 -3.461 0.015 -4.298 0.929 -0.393 C1C RCB 5 RCB O1C O1C O 0 1 N N N -8.238 -4.582 0.744 -5.457 1.666 -0.001 O1C RCB 6 RCB C1D C1D C 0 1 Y N N -6.954 -5.087 0.664 -6.648 1.012 -0.043 C1D RCB 7 RCB N1D N1D N 1 1 N N N -3.095 -6.771 0.405 -10.368 -1.032 -0.175 N1D RCB 8 RCB C2A C2A C 0 1 N N R -17.867 3.839 0.850 6.997 1.249 0.648 C2A RCB 9 RCB O2A O2A O 0 1 N N N -18.503 2.605 1.182 6.831 2.668 0.605 O2A RCB 10 RCB C2B C2B C 0 1 N N R -12.142 2.106 -0.404 1.778 -1.495 0.086 C2B RCB 11 RCB O2B O2B O 0 1 N N N -10.881 2.657 -0.021 1.457 -2.776 0.630 O2B RCB 12 RCB C2C C2C C 0 1 N N R -10.255 -3.639 -0.208 -3.081 1.858 -0.401 C2C RCB 13 RCB O2C O2C O 0 1 N N N -10.498 -4.849 -0.940 -3.276 2.892 -1.367 O2C RCB 14 RCB C2D C2D C 0 1 Y N N -5.809 -4.278 0.769 -7.814 1.668 0.324 C2D RCB 15 RCB O2D O2D O -1 1 N N N -2.982 -8.147 0.214 -11.391 -0.455 0.148 O2D RCB 16 RCB C3A C3A C 0 1 N N S -18.834 4.766 0.123 8.268 0.859 -0.113 C3A RCB 17 RCB O3A O3A O 0 1 N N N -19.984 5.064 0.926 9.407 1.426 0.535 O3A RCB 18 RCB C3B C3B C 0 1 N N R -13.293 2.786 0.340 3.110 -1.011 0.669 C3B RCB 19 RCB O3B O3B O 0 1 N N N -13.320 4.194 0.074 4.156 -1.900 0.272 O3B RCB 20 RCB C3C C3C C 0 1 N N R -10.810 -2.437 -0.966 -1.832 1.048 -0.763 C3C RCB 21 RCB O3C O3C O 0 1 N N N -12.219 -2.580 -1.175 -0.681 1.891 -0.702 O3C RCB 22 RCB C3D C3D C 0 1 Y N N -4.516 -4.835 0.683 -9.023 1.000 0.281 C3D RCB 23 RCB O3D O3D O 0 1 N N N -1.908 -6.027 0.501 -10.412 -2.194 -0.535 O3D RCB 24 RCB C4A C4A C 0 1 N N S -18.066 6.049 -0.182 8.393 -0.668 -0.127 C4A RCB 25 RCB O4A O4A O 0 1 N N N -18.926 6.980 -0.851 9.536 -1.046 -0.896 O4A RCB 26 RCB C4B C4B C 0 1 N N S -14.595 2.134 -0.120 3.404 0.396 0.139 C4B RCB 27 RCB C4C C4C C 0 1 N N S -10.536 -1.176 -0.155 -1.678 -0.105 0.234 C4C RCB 28 RCB C4D C4D C 0 1 Y N N -4.345 -6.208 0.492 -9.071 -0.319 -0.129 C4D RCB 29 RCB C5A C5A C 0 1 N N R -16.836 5.719 -1.046 7.132 -1.270 -0.752 C5A RCB 30 RCB O5A O5A O 0 1 N N N -15.982 4.762 -0.386 5.985 -0.843 -0.014 O5A RCB 31 RCB C5B C5B C 0 1 N N R -14.541 0.620 0.181 2.241 1.323 0.500 C5B RCB 32 RCB O5B O5B O 0 1 N N N -13.413 0.031 -0.484 1.029 0.799 -0.045 O5B RCB 33 RCB C5C C5C C 0 1 N N R -9.021 -1.047 0.085 -2.949 -0.958 0.218 C5C RCB 34 RCB O5C O5C O 0 1 N N N -8.520 -2.235 0.754 -4.076 -0.137 0.533 O5C RCB 35 RCB C5D C5D C 0 1 Y N N -5.496 -7.014 0.388 -7.911 -0.975 -0.495 C5D RCB 36 RCB C6A C6A C 0 1 N N N -15.984 6.948 -1.372 7.223 -2.797 -0.714 C6A RCB 37 RCB O6A O6A O 0 1 N N N -16.765 7.946 -2.035 6.103 -3.358 -1.401 O6A RCB 38 RCB C6B C6B C 0 1 N N N -15.799 -0.113 -0.294 2.500 2.716 -0.077 C6B RCB 39 RCB O6B O6B O 0 1 N N N -16.967 0.420 0.334 1.474 3.611 0.357 O6B RCB 40 RCB C6C C6C C 0 1 N N N -8.693 0.183 0.927 -2.826 -2.076 1.255 C6C RCB 41 RCB O6C O6C O 0 1 N N N -9.225 0.047 2.254 -3.960 -2.940 1.160 O6C RCB 42 RCB C6D C6D C 0 1 Y N N -6.783 -6.466 0.472 -6.700 -0.311 -0.458 C6D RCB 43 RCB H1A H1A H 0 1 N N N -17.077 2.994 -0.878 5.685 0.930 -1.031 H1A RCB 44 RCB H1B H1B H 0 1 N N N -12.002 0.447 0.968 0.568 -0.452 1.534 H1B RCB 45 RCB H1C H1C H 0 1 N N N -8.237 -3.402 -0.955 -4.449 0.518 -1.391 H1C RCB 46 RCB H2A H2A H 0 1 N N N -17.547 4.350 1.770 7.079 0.923 1.685 H2A RCB 47 RCB HO2A HO2A H 0 0 N N N -19.263 2.776 1.726 6.042 2.986 1.065 HO2A RCB 48 RCB H2B H2B H 0 1 N N N -12.288 2.278 -1.481 1.859 -1.569 -0.998 H2B RCB 49 RCB HO2B HO2B H 0 0 N N N -10.874 3.590 -0.202 0.622 -3.142 0.308 HO2B RCB 50 RCB H2C H2C H 0 1 N N N -10.763 -3.708 0.765 -2.954 2.301 0.587 H2C RCB 51 RCB HO2C HO2C H 0 0 N N N -11.432 -4.955 -1.076 -4.054 3.443 -1.202 HO2C RCB 52 RCB H2D H2D H 0 1 N N N -5.921 -3.214 0.918 -7.777 2.698 0.645 H2D RCB 53 RCB H3A H3A H 0 1 N N N -19.202 4.283 -0.794 8.208 1.230 -1.136 H3A RCB 54 RCB HO3A HO3A H 0 0 N N N -20.565 5.642 0.446 9.391 2.392 0.586 HO3A RCB 55 RCB H3B H3B H 0 1 N N N -13.160 2.662 1.425 3.045 -0.986 1.756 H3B RCB 56 RCB HO3B HO3B H 0 0 N N N -14.042 4.592 0.546 4.030 -2.812 0.568 HO3B RCB 57 RCB H3C H3C H 0 1 N N N -10.320 -2.370 -1.948 -1.938 0.647 -1.772 H3C RCB 58 RCB HO3C HO3C H 0 0 N N N -12.548 -1.824 -1.647 -0.714 2.647 -1.304 HO3C RCB 59 RCB H3D H3D H 0 1 N N N -3.651 -4.194 0.766 -9.931 1.510 0.567 H3D RCB 60 RCB H4A H4A H 0 1 N N N -17.722 6.508 0.756 8.504 -1.033 0.894 H4A RCB 61 RCB HO4A HO4A H 0 0 N N N -18.445 7.777 -1.039 10.371 -0.695 -0.559 HO4A RCB 62 RCB H4B H4B H 0 1 N N N -14.726 2.268 -1.204 3.520 0.361 -0.944 H4B RCB 63 RCB H4C H4C H 0 1 N N N -11.042 -1.248 0.819 -1.521 0.298 1.235 H4C RCB 64 RCB H5A H5A H 0 1 N N N -17.242 5.308 -1.982 7.044 -0.937 -1.786 H5A RCB 65 RCB H5B H5B H 0 1 N N N -14.461 0.517 1.273 2.153 1.390 1.585 H5B RCB 66 RCB H5C H5C H 0 1 N N N -8.535 -0.937 -0.896 -3.082 -1.393 -0.773 H5C RCB 67 RCB H5D H5D H 0 1 N N N -5.384 -8.078 0.240 -7.951 -2.006 -0.814 H5D RCB 68 RCB H6A H6A H 0 1 N N N -15.586 7.367 -0.436 8.145 -3.118 -1.200 H6A RCB 69 RCB H6AA H6AA H 0 0 N N N -15.155 6.646 -2.029 7.221 -3.136 0.322 H6AA RCB 70 RCB HO6A HO6A H 0 0 N N N -16.219 8.699 -2.228 6.096 -4.325 -1.417 HO6A RCB 71 RCB H6B H6B H 0 1 N N N -15.893 0.005 -1.384 3.468 3.079 0.269 H6B RCB 72 RCB H6BA H6BA H 0 0 N N N -15.710 -1.179 -0.039 2.500 2.664 -1.166 H6BA RCB 73 RCB HO6B HO6B H 0 0 N N N -17.734 -0.048 0.026 1.574 4.514 0.028 HO6B RCB 74 RCB H6C H6C H 0 1 N N N -7.600 0.296 0.988 -1.917 -2.647 1.067 H6C RCB 75 RCB H6CA H6CA H 0 0 N N N -9.135 1.071 0.452 -2.783 -1.642 2.254 H6CA RCB 76 RCB HO6C HO6C H 0 0 N N N -9.011 0.821 2.762 -3.950 -3.674 1.789 HO6C RCB 77 RCB H6D H6D H 0 1 N N N -7.647 -7.108 0.389 -5.794 -0.822 -0.748 H6D RCB 78 # # 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 RCB C1A O1A SING N N 1 RCB C1A C2A SING N N 2 RCB C1A O5A SING N N 3 RCB O1A C4B SING N N 4 RCB C1B O1B SING N N 5 RCB C1B C2B SING N N 6 RCB C1B O5B SING N N 7 RCB O1B C4C SING N N 8 RCB C1C O1C SING N N 9 RCB C1C C2C SING N N 10 RCB C1C O5C SING N N 11 RCB O1C C1D SING N N 12 RCB C1D C2D DOUB Y N 13 RCB C1D C6D SING Y N 14 RCB N1D O2D SING N N 15 RCB N1D O3D DOUB N N 16 RCB N1D C4D SING N N 17 RCB C2A O2A SING N N 18 RCB C2A C3A SING N N 19 RCB C2B O2B SING N N 20 RCB C2B C3B SING N N 21 RCB C2C O2C SING N N 22 RCB C2C C3C SING N N 23 RCB C2D C3D SING Y N 24 RCB C3A O3A SING N N 25 RCB C3A C4A SING N N 26 RCB C3B O3B SING N N 27 RCB C3B C4B SING N N 28 RCB C3C O3C SING N N 29 RCB C3C C4C SING N N 30 RCB C3D C4D DOUB Y N 31 RCB C4A O4A SING N N 32 RCB C4A C5A SING N N 33 RCB C4B C5B SING N N 34 RCB C4C C5C SING N N 35 RCB C4D C5D SING Y N 36 RCB C5A O5A SING N N 37 RCB C5A C6A SING N N 38 RCB C5B O5B SING N N 39 RCB C5B C6B SING N N 40 RCB C5C O5C SING N N 41 RCB C5C C6C SING N N 42 RCB C5D C6D DOUB Y N 43 RCB C6A O6A SING N N 44 RCB C6B O6B SING N N 45 RCB C6C O6C SING N N 46 RCB C1A H1A SING N N 47 RCB C1B H1B SING N N 48 RCB C1C H1C SING N N 49 RCB C2A H2A SING N N 50 RCB O2A HO2A SING N N 51 RCB C2B H2B SING N N 52 RCB O2B HO2B SING N N 53 RCB C2C H2C SING N N 54 RCB O2C HO2C SING N N 55 RCB C2D H2D SING N N 56 RCB C3A H3A SING N N 57 RCB O3A HO3A SING N N 58 RCB C3B H3B SING N N 59 RCB O3B HO3B SING N N 60 RCB C3C H3C SING N N 61 RCB O3C HO3C SING N N 62 RCB C3D H3D SING N N 63 RCB C4A H4A SING N N 64 RCB O4A HO4A SING N N 65 RCB C4B H4B SING N N 66 RCB C4C H4C SING N N 67 RCB C5A H5A SING N N 68 RCB C5B H5B SING N N 69 RCB C5C H5C SING N N 70 RCB C5D H5D SING N N 71 RCB C6A H6A SING N N 72 RCB C6A H6AA SING N N 73 RCB O6A HO6A SING N N 74 RCB C6B H6B SING N N 75 RCB C6B H6BA SING N N 76 RCB O6B HO6B SING N N 77 RCB C6C H6C SING N N 78 RCB C6C H6CA SING N N 79 RCB O6C HO6C SING N N 80 RCB C6D H6D SING N N 81 # # 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 RCB SMILES ACDLabs 11.02 "[O-][N+](=O)c4ccc(OC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)cc4" RCB SMILES_CANONICAL CACTVS 3.352 "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)Oc4ccc(cc4)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RCB SMILES CACTVS 3.352 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)Oc4ccc(cc4)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O" RCB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O" RCB SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O" RCB InChI InChI 1.03 "InChI=1S/C24H35NO18/c26-5-10-13(29)14(30)17(33)23(39-10)42-21-12(7-28)41-24(19(35)16(21)32)43-20-11(6-27)40-22(18(34)15(20)31)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1" RCB InChIKey InChI 1.03 BETIRLUWOMCBBJ-ZENQEEDISA-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 RCB "SYSTEMATIC NAME" ACDLabs 11.02 "4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside" RCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)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 RCB "Create component" 2009-10-23 PDBJ RCB "Modify aromatic_flag" 2011-06-04 RCSB RCB "Modify descriptor" 2011-06-04 RCSB RCB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RCB _pdbx_chem_comp_synonyms.name "p-nitrophenyl beta-D-cellotrioside" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##