data_7XP # _chem_comp.id 7XP _chem_comp.name "(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H34 N4 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-12 _chem_comp.pdbx_modified_date 2017-10-27 _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 454.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XP _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 5U0N _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 7XP C4 C1 C 0 1 N N S 59.626 85.856 19.295 -5.337 -0.529 0.553 C4 7XP 1 7XP C5 C2 C 0 1 N N R 59.749 86.268 17.825 -4.234 0.419 1.031 C5 7XP 2 7XP C6 C3 C 0 1 N N N 58.980 87.566 17.611 -4.718 1.185 2.264 C6 7XP 3 7XP N2 N1 N 0 1 N N N 62.465 83.392 19.150 -3.008 -2.800 -1.395 N2 7XP 4 7XP C3 C4 C 0 1 N N R 60.344 84.546 19.450 -4.823 -1.334 -0.644 C3 7XP 5 7XP OAH O1 O 0 1 N N N 63.001 78.547 12.251 4.793 -1.785 -1.080 OAH 7XP 6 7XP CAX C5 C 0 1 N N R 64.026 78.541 13.243 5.018 -0.403 -0.797 CAX 7XP 7 7XP CAU C6 C 0 1 N N S 63.570 77.609 14.346 6.191 -0.264 0.178 CAU 7XP 8 7XP NAC N2 N 0 1 N N N 63.450 76.262 13.801 6.465 1.159 0.418 NAC 7XP 9 7XP CAT C7 C 0 1 N N S 64.568 77.656 15.488 5.825 -0.945 1.500 CAT 7XP 10 7XP OAF O2 O 0 1 N N N 64.171 76.771 16.551 5.621 -2.342 1.278 OAF 7XP 11 7XP CAL C8 C 0 1 N N N 64.602 79.069 15.980 4.538 -0.322 2.047 CAL 7XP 12 7XP OAN O3 O 0 1 N N N 65.096 79.911 14.911 3.495 -0.457 1.079 OAN 7XP 13 7XP CBC C9 C 0 1 N N R 64.246 79.955 13.757 3.762 0.200 -0.161 CBC 7XP 14 7XP OAQ O4 O 0 1 N N N 63.013 80.592 14.096 2.651 0.024 -1.042 OAQ 7XP 15 7XP CBE C10 C 0 1 N N S 63.149 82.044 14.280 1.474 0.729 -0.641 CBE 7XP 16 7XP CAZ C11 C 0 1 N N S 62.253 82.482 15.434 0.241 -0.128 -0.935 CAZ 7XP 17 7XP OAJ O5 O 0 1 N N N 62.629 81.809 16.638 0.331 -1.357 -0.210 OAJ 7XP 18 7XP CAS C12 C 0 1 N N R 62.720 82.816 12.998 1.378 2.044 -1.418 CAS 7XP 19 7XP NAB N3 N 0 1 N N N 63.541 82.443 11.840 2.561 2.867 -1.136 NAB 7XP 20 7XP CAM C13 C 0 1 N N N 62.760 84.342 13.216 0.118 2.798 -0.988 CAM 7XP 21 7XP CAR C14 C 0 1 N N S 61.843 84.715 14.378 -1.115 1.941 -1.282 CAR 7XP 22 7XP NAA N4 N 0 1 N N N 61.741 86.185 14.543 -2.325 2.665 -0.870 NAA 7XP 23 7XP CBD C15 C 0 1 N N R 62.314 84.003 15.658 -1.019 0.626 -0.506 CBD 7XP 24 7XP O1 O6 O 0 1 N N N 61.424 84.312 16.720 -2.170 -0.175 -0.780 O1 7XP 25 7XP C1 C16 C 0 1 N N S 61.933 85.261 17.653 -2.517 -1.074 0.274 C1 7XP 26 7XP O5 O7 O 0 1 N N N 61.147 86.465 17.494 -3.069 -0.338 1.367 O5 7XP 27 7XP O6 O8 O 0 1 N N N 59.075 87.976 16.240 -3.735 2.152 2.641 O6 7XP 28 7XP O4 O9 O 0 1 N N N 58.234 85.704 19.705 -6.482 0.231 0.162 O4 7XP 29 7XP O3 O10 O 0 1 N N N 60.234 84.081 20.811 -5.820 -2.274 -1.051 O3 7XP 30 7XP C2 C17 C 0 1 N N R 61.811 84.704 19.062 -3.551 -2.082 -0.234 C2 7XP 31 7XP H1 H1 H 0 1 N N N 60.118 86.616 19.920 -5.609 -1.209 1.360 H1 7XP 32 7XP H2 H2 H 0 1 N N N 59.315 85.480 17.192 -3.991 1.125 0.237 H2 7XP 33 7XP H3 H3 H 0 1 N N N 59.404 88.350 18.255 -5.655 1.691 2.033 H3 7XP 34 7XP H4 H4 H 0 1 N N N 57.923 87.409 17.871 -4.875 0.487 3.087 H4 7XP 35 7XP H5 H5 H 0 1 N N N 62.378 83.037 20.081 -2.164 -3.297 -1.151 H5 7XP 36 7XP H6 H6 H 0 1 N N N 62.030 82.759 18.510 -3.695 -3.425 -1.788 H6 7XP 37 7XP H8 H8 H 0 1 N N N 59.884 83.811 18.773 -4.600 -0.658 -1.470 H8 7XP 38 7XP H9 H9 H 0 1 N N N 62.865 77.663 11.931 4.060 -1.948 -1.689 H9 7XP 39 7XP H10 H10 H 0 1 N N N 64.968 78.163 12.818 5.247 0.126 -1.722 H10 7XP 40 7XP H11 H11 H 0 1 N N N 62.591 77.947 14.716 7.075 -0.741 -0.245 H11 7XP 41 7XP H12 H12 H 0 1 N N N 63.149 75.636 14.521 7.236 1.276 1.059 H12 7XP 42 7XP H13 H13 H 0 1 N N N 62.781 76.262 13.058 6.639 1.645 -0.449 H13 7XP 43 7XP H15 H15 H 0 1 N N N 65.562 77.376 15.110 6.632 -0.803 2.219 H15 7XP 44 7XP H16 H16 H 0 1 N N N 64.808 76.815 17.255 5.386 -2.837 2.075 H16 7XP 45 7XP H17 H17 H 0 1 N N N 65.270 79.144 16.851 4.249 -0.831 2.967 H17 7XP 46 7XP H18 H18 H 0 1 N N N 63.589 79.388 16.266 4.706 0.735 2.255 H18 7XP 47 7XP H19 H19 H 0 1 N N N 64.745 80.531 12.964 3.920 1.264 0.017 H19 7XP 48 7XP H20 H20 H 0 1 N N N 64.193 82.298 14.515 1.523 0.940 0.427 H20 7XP 49 7XP H21 H21 H 0 1 N N N 61.216 82.219 15.179 0.192 -0.340 -2.003 H21 7XP 50 7XP H22 H22 H 0 1 N N N 62.064 82.090 17.348 1.135 -1.862 -0.392 H22 7XP 51 7XP H23 H23 H 0 1 N N N 61.676 82.541 12.785 1.328 1.832 -2.486 H23 7XP 52 7XP H24 H24 H 0 1 N N N 63.506 81.452 11.711 2.521 3.741 -1.637 H24 7XP 53 7XP H25 H25 H 0 1 N N N 63.190 82.898 11.022 2.665 3.023 -0.144 H25 7XP 54 7XP H27 H27 H 0 1 N N N 63.790 84.652 13.447 0.167 3.010 0.080 H27 7XP 55 7XP H28 H28 H 0 1 N N N 62.420 84.852 12.302 0.049 3.735 -1.542 H28 7XP 56 7XP H29 H29 H 0 1 N N N 60.840 84.331 14.141 -1.164 1.730 -2.350 H29 7XP 57 7XP H30 H30 H 0 1 N N N 61.135 86.393 15.310 -2.361 3.580 -1.295 H30 7XP 58 7XP H31 H31 H 0 1 N N N 62.649 86.564 14.723 -3.155 2.134 -1.084 H31 7XP 59 7XP H33 H33 H 0 1 N N N 63.345 84.304 15.894 -0.969 0.838 0.562 H33 7XP 60 7XP H34 H34 H 0 1 N N N 62.992 85.473 17.443 -1.625 -1.605 0.607 H34 7XP 61 7XP H35 H35 H 0 1 N N N 58.593 88.785 16.117 -3.976 2.676 3.417 H35 7XP 62 7XP H36 H36 H 0 1 N N N 58.199 85.449 20.619 -6.861 0.766 0.873 H36 7XP 63 7XP H37 H37 H 0 1 N N N 59.317 83.987 21.041 -6.656 -1.869 -1.318 H37 7XP 64 7XP H38 H38 H 0 1 N N N 62.290 85.402 19.764 -3.785 -2.795 0.557 H38 7XP 65 # 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 7XP NAB CAS SING N N 1 7XP OAH CAX SING N N 2 7XP CAS CAM SING N N 3 7XP CAS CBE SING N N 4 7XP CAM CAR SING N N 5 7XP CAX CBC SING N N 6 7XP CAX CAU SING N N 7 7XP CBC OAQ SING N N 8 7XP CBC OAN SING N N 9 7XP NAC CAU SING N N 10 7XP OAQ CBE SING N N 11 7XP CBE CAZ SING N N 12 7XP CAU CAT SING N N 13 7XP CAR NAA SING N N 14 7XP CAR CBD SING N N 15 7XP OAN CAL SING N N 16 7XP CAZ CBD SING N N 17 7XP CAZ OAJ SING N N 18 7XP CAT CAL SING N N 19 7XP CAT OAF SING N N 20 7XP CBD O1 SING N N 21 7XP O6 C6 SING N N 22 7XP O1 C1 SING N N 23 7XP O5 C1 SING N N 24 7XP O5 C5 SING N N 25 7XP C6 C5 SING N N 26 7XP C1 C2 SING N N 27 7XP C5 C4 SING N N 28 7XP C2 N2 SING N N 29 7XP C2 C3 SING N N 30 7XP C4 C3 SING N N 31 7XP C4 O4 SING N N 32 7XP C3 O3 SING N N 33 7XP C4 H1 SING N N 34 7XP C5 H2 SING N N 35 7XP C6 H3 SING N N 36 7XP C6 H4 SING N N 37 7XP N2 H5 SING N N 38 7XP N2 H6 SING N N 39 7XP C3 H8 SING N N 40 7XP OAH H9 SING N N 41 7XP CAX H10 SING N N 42 7XP CAU H11 SING N N 43 7XP NAC H12 SING N N 44 7XP NAC H13 SING N N 45 7XP CAT H15 SING N N 46 7XP OAF H16 SING N N 47 7XP CAL H17 SING N N 48 7XP CAL H18 SING N N 49 7XP CBC H19 SING N N 50 7XP CBE H20 SING N N 51 7XP CAZ H21 SING N N 52 7XP OAJ H22 SING N N 53 7XP CAS H23 SING N N 54 7XP NAB H24 SING N N 55 7XP NAB H25 SING N N 56 7XP CAM H27 SING N N 57 7XP CAM H28 SING N N 58 7XP CAR H29 SING N N 59 7XP NAA H30 SING N N 60 7XP NAA H31 SING N N 61 7XP CBD H33 SING N N 62 7XP C1 H34 SING N N 63 7XP O6 H35 SING N N 64 7XP O4 H36 SING N N 65 7XP O3 H37 SING N N 66 7XP C2 H38 SING N N 67 # 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 7XP SMILES ACDLabs 12.01 "C3(C(O)C(N)C(OC2C(C(OC1C(O)C(C(CO1)O)N)C(CC2N)N)O)OC3CO)O" 7XP InChI InChI 1.03 "InChI=1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1" 7XP InChIKey InChI 1.03 RSLPMOUJEPMGIJ-FHNUIXEPSA-N 7XP SMILES_CANONICAL CACTVS 3.385 "N[C@H]1C[C@@H](N)[C@H](O[C@H]2OC[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N" 7XP SMILES CACTVS 3.385 "N[CH]1C[CH](N)[CH](O[CH]2OC[CH](O)[CH](N)[CH]2O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3N" 7XP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N" 7XP SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(C1N)OC2C(C(C(CO2)O)N)O)O)OC3C(C(C(C(O3)CO)O)O)N)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 7XP "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" 7XP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R},5~{R},6~{S})-5-azanyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{R},3~{R},4~{S},5~{S})-4-azanyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7XP "Create component" 2016-12-12 RCSB 7XP "Initial release" 2017-11-01 RCSB #