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 
# 
