data_BND
# 
_chem_comp.id                                    BND 
_chem_comp.name                                  ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 N2 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        426.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BND 
_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        1OD9 
_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 
BND CY1  CY1  C 0 1 N N N 66.117 39.999 35.798 3.663  1.098  -1.181 CY1  BND 1  
BND CX1  CX1  C 0 1 N N N 63.387 39.150 34.815 2.351  -0.914 -2.535 CX1  BND 2  
BND O1A  O1A  O 0 1 N N N 62.477 39.701 35.476 2.186  -1.468 -1.474 O1A  BND 3  
BND O1B  O1B  O 0 1 N N N 63.561 39.332 33.572 2.833  -1.601 -3.582 O1B  BND 4  
BND CX2  CX2  C 0 1 N N R 64.357 38.218 35.587 2.016  0.547  -2.681 CX2  BND 5  
BND OX2  OX2  O 0 1 N N N 65.131 39.029 36.424 3.203  1.325  -2.515 OX2  BND 6  
BND CX3  CX3  C 0 1 N N N 63.629 37.210 36.493 1.434  0.798  -4.074 CX3  BND 7  
BND CX4  CX4  C 0 1 N N S 62.943 36.101 35.644 0.181  -0.066 -4.255 CX4  BND 8  
BND OX4  OX4  O 0 1 N N N 62.499 35.060 36.486 -0.456 0.266  -5.490 OX4  BND 9  
BND CX5  CX5  C 0 1 N N R 63.857 35.467 34.578 -0.775 0.206  -3.089 CX5  BND 10 
BND NX5  NX5  N 0 1 N N N 63.007 34.579 33.780 -1.910 -0.717 -3.159 NX5  BND 11 
BND C10  C10  C 0 1 N N N 63.327 33.281 33.649 -3.015 -0.374 -3.850 C10  BND 12 
BND O10  O10  O 0 1 N N N 64.346 32.762 34.157 -3.071 0.698  -4.413 O10  BND 13 
BND C11  C11  C 0 1 N N N 62.393 32.404 32.845 -4.183 -1.324 -3.923 C11  BND 14 
BND CX6  CX6  C 0 1 N N R 64.487 36.601 33.741 -0.025 0.000  -1.770 CX6  BND 15 
BND OX6  OX6  O 0 1 N N N 65.202 37.530 34.625 1.064  0.916  -1.686 OX6  BND 16 
BND CX7  CX7  C 0 1 N N R 65.415 36.171 32.616 -0.981 0.239  -0.600 CX7  BND 17 
BND OX7  OX7  O 0 1 N N N 66.484 35.434 33.170 -1.482 1.575  -0.659 OX7  BND 18 
BND CX8  CX8  C 0 1 N N R 66.038 37.376 31.888 -0.233 0.033  0.718  CX8  BND 19 
BND OX8  OX8  O 0 1 N N N 65.072 38.309 31.454 0.268  -1.303 0.778  OX8  BND 20 
BND CX9  CX9  C 0 1 N N N 66.872 36.852 30.701 -1.188 0.271  1.889  CX9  BND 21 
BND NX6  NX6  N 0 1 N N N 67.583 37.943 30.034 -0.472 0.074  3.152  NX6  BND 22 
BND C12  C12  C 0 1 N N N 68.812 38.318 30.384 -1.117 0.232  4.324  C12  BND 23 
BND O12  O12  O 0 1 N N N 69.525 37.552 31.004 -2.294 0.538  4.334  O12  BND 24 
BND C1G  C1G  C 0 1 Y N N 69.411 39.656 30.072 -0.395 0.033  5.599  C1G  BND 25 
BND CD1  CD1  C 0 1 Y N N 68.780 40.542 29.199 -1.060 0.196  6.815  CD1  BND 26 
BND CE1  CE1  C 0 1 Y N N 69.339 41.777 28.901 -0.380 0.008  8.000  CE1  BND 27 
BND CD2  CD2  C 0 1 Y N N 70.620 40.030 30.647 0.954  -0.323 5.591  CD2  BND 28 
BND CE2  CE2  C 0 1 Y N N 71.202 41.275 30.362 1.624  -0.502 6.783  CE2  BND 29 
BND C1Z  C1Z  C 0 1 Y N N 70.553 42.144 29.487 0.958  -0.339 7.986  C1Z  BND 30 
BND HY11 1HY1 H 0 0 N N N 66.915 39.436 35.292 4.513  1.748  -0.974 HY11 BND 31 
BND HY12 2HY1 H 0 0 N N N 65.594 40.632 35.066 2.859  1.315  -0.478 HY12 BND 32 
BND HY13 3HY1 H 0 0 N N N 66.557 40.632 36.583 3.967  0.057  -1.075 HY13 BND 33 
BND H1B  H1B  H 0 1 N N N 64.251 38.914 33.070 3.048  -2.539 -3.488 H1B  BND 34 
BND HX31 1HX3 H 0 0 N N N 64.357 36.745 37.174 1.168  1.850  -4.174 HX31 BND 35 
BND HX32 2HX3 H 0 0 N N N 62.857 37.744 37.066 2.172  0.533  -4.831 HX32 BND 36 
BND HX4  HX4  H 0 1 N N N 62.114 36.604 35.125 0.461  -1.119 -4.260 HX4  BND 37 
BND HA   HA   H 0 1 N N N 61.509 35.044 36.499 0.185  0.090  -6.192 HA   BND 38 
BND HX5  HX5  H 0 1 N N N 64.685 34.882 35.005 -1.136 1.233  -3.146 HX5  BND 39 
BND HB   HB   H 0 1 N N N 62.193 34.938 33.335 -1.865 -1.575 -2.709 HB   BND 40 
BND H111 1H11 H 0 0 N N N 62.622 31.346 33.042 -4.978 -0.878 -4.520 H111 BND 41 
BND H112 2H11 H 0 0 N N N 61.353 32.614 33.135 -3.863 -2.258 -4.384 H112 BND 42 
BND H113 3H11 H 0 0 N N N 62.525 32.614 31.773 -4.552 -1.524 -2.917 H113 BND 43 
BND HX6  HX6  H 0 1 N N N 63.632 37.078 33.239 0.354  -1.020 -1.726 HX6  BND 44 
BND HX7  HX7  H 0 1 N N N 64.818 35.583 31.903 -1.812 -0.463 -0.660 HX7  BND 45 
BND HC   HC   H 0 1 N N N 66.302 34.465 33.076 -0.717 2.164  -0.603 HC   BND 46 
BND HX8  HX8  H 0 1 N N N 66.682 37.917 32.597 0.597  0.735  0.778  HX8  BND 47 
BND HD   HD   H 0 1 N N N 64.283 37.827 31.100 -0.497 -1.892 0.722  HD   BND 48 
BND HX91 1HX9 H 0 0 N N N 67.604 36.120 31.072 -1.571 1.291  1.844  HX91 BND 49 
BND HX92 2HX9 H 0 0 N N N 66.191 36.384 29.975 -2.019 -0.431 1.829  HX92 BND 50 
BND HE   HE   H 0 1 N N N 67.131 38.424 29.290 0.466  -0.169 3.144  HE   BND 51 
BND HD1  HD1  H 0 1 N N N 67.856 40.267 28.755 -2.105 0.468  6.828  HD1  BND 52 
BND HE1  HE1  H 0 1 N N N 68.847 42.438 28.232 -0.893 0.134  8.942  HE1  BND 53 
BND HD2  HD2  H 0 1 N N N 71.111 39.364 31.312 1.474  -0.451 4.653  HD2  BND 54 
BND HE2  HE2  H 0 1 N N N 72.125 41.551 30.807 2.669  -0.774 6.779  HE2  BND 55 
BND H1Z  H1Z  H 0 1 N N N 70.983 43.089 29.265 1.486  -0.485 8.916  H1Z  BND 56 
# 
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 
BND CY1 OX2  SING N N 1  
BND CY1 HY11 SING N N 2  
BND CY1 HY12 SING N N 3  
BND CY1 HY13 SING N N 4  
BND CX1 O1A  DOUB N N 5  
BND CX1 O1B  SING N N 6  
BND CX1 CX2  SING N N 7  
BND O1B H1B  SING N N 8  
BND CX2 OX2  SING N N 9  
BND CX2 CX3  SING N N 10 
BND CX2 OX6  SING N N 11 
BND CX3 CX4  SING N N 12 
BND CX3 HX31 SING N N 13 
BND CX3 HX32 SING N N 14 
BND CX4 OX4  SING N N 15 
BND CX4 CX5  SING N N 16 
BND CX4 HX4  SING N N 17 
BND OX4 HA   SING N N 18 
BND CX5 NX5  SING N N 19 
BND CX5 CX6  SING N N 20 
BND CX5 HX5  SING N N 21 
BND NX5 C10  SING N N 22 
BND NX5 HB   SING N N 23 
BND C10 O10  DOUB N N 24 
BND C10 C11  SING N N 25 
BND C11 H111 SING N N 26 
BND C11 H112 SING N N 27 
BND C11 H113 SING N N 28 
BND CX6 OX6  SING N N 29 
BND CX6 CX7  SING N N 30 
BND CX6 HX6  SING N N 31 
BND CX7 OX7  SING N N 32 
BND CX7 CX8  SING N N 33 
BND CX7 HX7  SING N N 34 
BND OX7 HC   SING N N 35 
BND CX8 OX8  SING N N 36 
BND CX8 CX9  SING N N 37 
BND CX8 HX8  SING N N 38 
BND OX8 HD   SING N N 39 
BND CX9 NX6  SING N N 40 
BND CX9 HX91 SING N N 41 
BND CX9 HX92 SING N N 42 
BND NX6 C12  SING N N 43 
BND NX6 HE   SING N N 44 
BND C12 O12  DOUB N N 45 
BND C12 C1G  SING N N 46 
BND C1G CD1  DOUB Y N 47 
BND C1G CD2  SING Y N 48 
BND CD1 CE1  SING Y N 49 
BND CD1 HD1  SING N N 50 
BND CE1 C1Z  DOUB Y N 51 
BND CE1 HE1  SING N N 52 
BND CD2 CE2  DOUB Y N 53 
BND CD2 HD2  SING N N 54 
BND CE2 C1Z  SING Y N 55 
BND CE2 HE2  SING N N 56 
BND C1Z H1Z  SING N N 57 
# 
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 
BND SMILES           ACDLabs              10.04 O=C(c1ccccc1)NCC(O)C(O)C2OC(OC)(C(=O)O)CC(O)C2NC(=O)C 
BND InChI            InChI                1.02b 
InChI=1/C19H26N2O9/c1-10(22)21-14-12(23)8-19(29-2,18(27)28)30-16(14)15(25)13(24)9-20-17(26)11-6-4-3-5-7-11/h3-7,12-16,23-25H,8-9H2,1-2H3,(H,20,26)(H,21,22)(H,27,28)/t12-,13+,14+,15+,16+,19+/m0/s1/f/h20-21,27H 
BND InChIKey         InChI                1.02b ULZLCALWUIQOMB-ARGAEAPEDV 
BND SMILES_CANONICAL CACTVS               3.341 CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccccc2)C(O)=O 
BND SMILES           CACTVS               3.341 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccccc2)C(O)=O 
BND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccccc2)O)O)(C(=O)O)OC)O 
BND SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccccc2)O)O)(C(=O)O)OC)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 
BND "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 5-(acetylamino)-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid" 
BND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxy-propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic acid"    
# 
