data_NOV
# 
_chem_comp.id                                    NOV 
_chem_comp.name                                  NOVOBIOCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H36 N2 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        612.624 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NOV 
_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        1AJ6 
_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 
NOV C1   C1   C 0 1 N N N 60.208 -1.177  37.838 1.485  0.691  9.276   C1   NOV 1  
NOV O1   O1   O 0 1 N N N 60.309 -2.425  37.138 1.595  0.413  7.879   O1   NOV 2  
NOV N1   N1   N 0 1 N N N 58.487 -3.022  41.378 -4.166 1.155  6.563   N1   NOV 3  
NOV C12  C12  C 0 1 N N N 58.544 -3.804  40.332 -3.096 0.491  7.044   C12  NOV 4  
NOV O4   O4   O 0 1 N N N 58.706 -4.986  40.406 -3.251 -0.425 7.826   O4   NOV 5  
NOV O5   O5   O 0 1 N N N 58.450 -3.164  39.196 -1.855 0.845  6.657   O5   NOV 6  
NOV C27  C27  C 0 1 N N R 59.025 -2.985  36.835 0.502  1.075  7.239   C27  NOV 7  
NOV C28  C28  C 0 1 N N S 58.587 -3.919  37.957 -0.703 0.130  7.176   C28  NOV 8  
NOV C29  C29  C 0 1 N N R 57.181 -4.381  37.605 -0.359 -1.040 6.248   C29  NOV 9  
NOV O6   O6   O 0 1 N N N 56.295 -3.281  37.757 -1.518 -1.855 6.058   O6   NOV 10 
NOV C30  C30  C 0 1 N N S 57.198 -5.074  36.249 0.106  -0.487 4.899   C30  NOV 11 
NOV O7   O7   O 0 1 N N N 57.702 -4.255  35.185 1.278  0.304  5.081   O7   NOV 12 
NOV C31  C31  C 0 1 N N N 58.931 -3.577  35.401 0.904  1.470  5.816   C31  NOV 13 
NOV C23  C23  C 0 1 N N N 60.134 -4.517  35.150 -0.278 2.150  5.124   C23  NOV 14 
NOV C26  C26  C 0 1 N N N 58.880 -2.410  34.374 2.086  2.439  5.869   C26  NOV 15 
NOV O8   O8   O 0 1 N N N 58.113 -6.107  36.516 0.400  -1.572 4.017   O8   NOV 16 
NOV C3   C3   C 0 1 Y N N 58.237 -7.159  35.625 0.540  -1.041 2.775   C3   NOV 17 
NOV C4   C4   C 0 1 Y N N 59.009 -8.190  36.154 0.797  -1.873 1.697   C4   NOV 18 
NOV C2   C2   C 0 1 N N N 59.618 -8.180  37.496 0.919  -3.361 1.903   C2   NOV 19 
NOV C5   C5   C 0 1 Y N N 59.165 -9.313  35.425 0.934  -1.333 0.427   C5   NOV 20 
NOV C9   C9   C 0 1 Y N N 58.637 -9.434  34.125 0.822  0.057  0.253   C9   NOV 21 
NOV C10  C10  C 0 1 Y N N 57.799 -8.431  33.599 0.569  0.883  1.353   C10  NOV 22 
NOV C11  C11  C 0 1 Y N N 57.580 -7.284  34.371 0.431  0.335  2.596   C11  NOV 23 
NOV O10  O10  O 0 1 Y N N 59.960 -10.295 36.039 1.179  -2.129 -0.635  O10  NOV 24 
NOV C6   C6   C 0 1 Y N N 60.271 -11.385 35.362 1.321  -1.634 -1.874  C6   NOV 25 
NOV O11  O11  O 0 1 N N N 61.022 -12.203 35.797 1.540  -2.398 -2.798  O11  NOV 26 
NOV C7   C7   C 0 1 Y N N 59.730 -11.588 33.996 1.224  -0.253 -2.135  C7   NOV 27 
NOV C8   C8   C 0 1 Y N N 58.964 -10.672 33.396 0.975  0.619  -1.094  C8   NOV 28 
NOV O9   O9   O 0 1 N N N 58.503 -10.879 32.147 0.875  1.953  -1.310  O9   NOV 29 
NOV N2   N2   N 0 1 N N N 59.972 -12.874 33.374 1.378  0.231  -3.445  N2   NOV 30 
NOV C13  C13  C 0 1 N N N 60.964 -13.271 32.562 0.573  -0.215 -4.429  C13  NOV 31 
NOV O2   O2   O 0 1 N N N 60.938 -14.412 32.177 -0.346 -0.966 -4.167  O2   NOV 32 
NOV C14  C14  C 0 1 Y N N 62.044 -12.409 32.093 0.807  0.207  -5.823  C14  NOV 33 
NOV C15  C15  C 0 1 Y N N 61.786 -11.175 31.463 -0.023 -0.258 -6.845  C15  NOV 34 
NOV C16  C16  C 0 1 Y N N 62.880 -10.436 30.982 0.194  0.142  -8.144  C16  NOV 35 
NOV C17  C17  C 0 1 Y N N 64.175 -10.913 31.170 1.246  1.001  -8.441  C17  NOV 36 
NOV O3   O3   O 0 1 N N N 65.239 -10.176 30.719 1.461  1.390  -9.723  O3   NOV 37 
NOV C18  C18  C 0 1 Y N N 64.434 -12.148 31.798 2.078  1.463  -7.428  C18  NOV 38 
NOV C19  C19  C 0 1 Y N N 63.342 -12.903 32.251 1.863  1.071  -6.126  C19  NOV 39 
NOV C20  C20  C 0 1 N N N 62.694 -9.081  30.349 -0.703 -0.355 -9.247  C20  NOV 40 
NOV C21  C21  C 0 1 N N N 62.796 -7.897  31.292 -1.860 0.594  -9.420  C21  NOV 41 
NOV C22  C22  C 0 1 N N N 61.812 -7.062  31.682 -3.084 0.182  -9.203  C22  NOV 42 
NOV C24  C24  C 0 1 N N N 62.052 -5.926  32.654 -4.251 1.079  -9.529  C24  NOV 43 
NOV C25  C25  C 0 1 N N N 60.398 -7.148  31.199 -3.327 -1.188 -8.627  C25  NOV 44 
NOV H11A 1H1  H 0 0 N N N 61.206 -0.741  38.073 0.533  0.312  9.648   H11A NOV 45 
NOV H12  2H1  H 0 1 N N N 59.574 -0.451  37.276 2.302  0.204  9.809   H12  NOV 46 
NOV H13  3H1  H 0 1 N N N 59.587 -1.280  38.758 1.536  1.767  9.438   H13  NOV 47 
NOV HN11 1HN1 H 0 0 N N N 58.560 -3.521  42.264 -5.060 0.900  6.841   HN11 NOV 48 
NOV HN12 2HN1 H 0 0 N N N 58.348 -2.013  41.314 -4.042 1.887  5.938   HN12 NOV 49 
NOV H27  H27  H 0 1 N N N 58.275 -2.160  36.800 0.235  1.968  7.804   H27  NOV 50 
NOV H28  H28  H 0 1 N N N 59.321 -4.749  38.074 -0.924 -0.247 8.174   H28  NOV 51 
NOV H29  H29  H 0 1 N N N 56.789 -5.162  38.297 0.436  -1.636 6.692   H29  NOV 52 
NOV HO6  HO6  H 0 1 N N N 55.417 -3.569  37.537 -1.258 -2.577 5.469   HO6  NOV 53 
NOV H30  H30  H 0 1 N N N 56.181 -5.372  35.901 -0.682 0.127  4.467   H30  NOV 54 
NOV H231 1H23 H 0 0 N N N 60.066 -4.941  34.121 -1.105 1.444  5.040   H231 NOV 55 
NOV H232 2H23 H 0 0 N N N 61.110 -4.010  35.333 -0.595 3.013  5.710   H232 NOV 56 
NOV H233 3H23 H 0 0 N N N 60.217 -5.310  35.928 0.022  2.477  4.129   H233 NOV 57 
NOV H261 1H26 H 0 0 N N N 58.812 -2.834  33.345 2.369  2.724  4.856   H261 NOV 58 
NOV H262 2H26 H 0 0 N N N 58.057 -1.689  34.590 1.801  3.329  6.431   H262 NOV 59 
NOV H263 3H26 H 0 0 N N N 59.737 -1.706  34.487 2.931  1.956  6.360   H263 NOV 60 
NOV H21A 1H2  H 0 0 N N N 60.236 -9.005  37.919 1.959  -3.615 2.107   H21A NOV 61 
NOV H22  2H2  H 0 1 N N N 60.230 -7.250  37.565 0.299  -3.663 2.747   H22  NOV 62 
NOV H23  3H2  H 0 1 N N N 58.794 -7.988  38.222 0.587  -3.880 1.004   H23  NOV 63 
NOV H10  H10  H 0 1 N N N 57.326 -8.540  32.608 0.483  1.951  1.219   H10  NOV 64 
NOV H11  H11  H 0 1 N N N 56.904 -6.495  33.999 0.235  0.973  3.445   H11  NOV 65 
NOV HO9  HO9  H 0 1 N N N 58.713 -11.677 31.677 0.926  2.086  -2.266  HO9  NOV 66 
NOV HN2  HN2  H 0 1 N N N 59.322 -13.643 33.538 2.065  0.887  -3.641  HN2  NOV 67 
NOV H15  H15  H 0 1 N N N 60.755 -10.797 31.349 -0.840 -0.926 -6.616  H15  NOV 68 
NOV HO3  HO3  H 0 1 N N N 66.122 -10.501 30.847 2.063  0.743  -10.114 HO3  NOV 69 
NOV H18  H18  H 0 1 N N N 65.465 -12.514 31.931 2.894  2.130  -7.662  H18  NOV 70 
NOV H19  H19  H 0 1 N N N 63.503 -13.883 32.730 2.510  1.430  -5.339  H19  NOV 71 
NOV H201 1H20 H 0 0 N N N 63.407 -8.955  29.501 -0.139 -0.414 -10.177 H201 NOV 72 
NOV H202 2H20 H 0 0 N N N 61.724 -9.047  29.798 -1.081 -1.344 -8.989  H202 NOV 73 
NOV H21  H21  H 0 1 N N N 63.740 -7.593  31.773 -1.680 1.615  -9.723  H21  NOV 74 
NOV H241 1H24 H 0 0 N N N 61.238 -5.235  32.976 -5.182 0.569  -9.283  H241 NOV 75 
NOV H242 2H24 H 0 0 N N N 62.511 -6.359  33.572 -4.175 1.998  -8.949  H242 NOV 76 
NOV H243 3H24 H 0 0 N N N 62.882 -5.302  32.247 -4.238 1.319  -10.593 H243 NOV 77 
NOV H251 1H25 H 0 0 N N N 59.584 -6.457  31.521 -2.373 -1.647 -8.366  H251 NOV 78 
NOV H252 2H25 H 0 0 N N N 60.430 -7.116  30.084 -3.945 -1.103 -7.734  H252 NOV 79 
NOV H253 3H25 H 0 0 N N N 60.045 -8.186  31.403 -3.837 -1.807 -9.365  H253 NOV 80 
# 
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 
NOV C1  O1   SING N N 1  
NOV C1  H11A SING N N 2  
NOV C1  H12  SING N N 3  
NOV C1  H13  SING N N 4  
NOV O1  C27  SING N N 5  
NOV N1  C12  SING N N 6  
NOV N1  HN11 SING N N 7  
NOV N1  HN12 SING N N 8  
NOV C12 O4   DOUB N N 9  
NOV C12 O5   SING N N 10 
NOV O5  C28  SING N N 11 
NOV C27 C28  SING N N 12 
NOV C27 C31  SING N N 13 
NOV C27 H27  SING N N 14 
NOV C28 C29  SING N N 15 
NOV C28 H28  SING N N 16 
NOV C29 O6   SING N N 17 
NOV C29 C30  SING N N 18 
NOV C29 H29  SING N N 19 
NOV O6  HO6  SING N N 20 
NOV C30 O7   SING N N 21 
NOV C30 O8   SING N N 22 
NOV C30 H30  SING N N 23 
NOV O7  C31  SING N N 24 
NOV C31 C23  SING N N 25 
NOV C31 C26  SING N N 26 
NOV C23 H231 SING N N 27 
NOV C23 H232 SING N N 28 
NOV C23 H233 SING N N 29 
NOV C26 H261 SING N N 30 
NOV C26 H262 SING N N 31 
NOV C26 H263 SING N N 32 
NOV O8  C3   SING N N 33 
NOV C3  C4   DOUB Y N 34 
NOV C3  C11  SING Y N 35 
NOV C4  C2   SING N N 36 
NOV C4  C5   SING Y N 37 
NOV C2  H21A SING N N 38 
NOV C2  H22  SING N N 39 
NOV C2  H23  SING N N 40 
NOV C5  C9   DOUB Y N 41 
NOV C5  O10  SING Y N 42 
NOV C9  C10  SING Y N 43 
NOV C9  C8   SING Y N 44 
NOV C10 C11  DOUB Y N 45 
NOV C10 H10  SING N N 46 
NOV C11 H11  SING N N 47 
NOV O10 C6   SING Y N 48 
NOV C6  O11  DOUB N N 49 
NOV C6  C7   SING Y N 50 
NOV C7  C8   DOUB Y N 51 
NOV C7  N2   SING N N 52 
NOV C8  O9   SING N N 53 
NOV O9  HO9  SING N N 54 
NOV N2  C13  SING N N 55 
NOV N2  HN2  SING N N 56 
NOV C13 O2   DOUB N N 57 
NOV C13 C14  SING N N 58 
NOV C14 C15  DOUB Y N 59 
NOV C14 C19  SING Y N 60 
NOV C15 C16  SING Y N 61 
NOV C15 H15  SING N N 62 
NOV C16 C17  DOUB Y N 63 
NOV C16 C20  SING N N 64 
NOV C17 O3   SING N N 65 
NOV C17 C18  SING Y N 66 
NOV O3  HO3  SING N N 67 
NOV C18 C19  DOUB Y N 68 
NOV C18 H18  SING N N 69 
NOV C19 H19  SING N N 70 
NOV C20 C21  SING N N 71 
NOV C20 H201 SING N N 72 
NOV C20 H202 SING N N 73 
NOV C21 C22  DOUB N N 74 
NOV C21 H21  SING N N 75 
NOV C22 C24  SING N N 76 
NOV C22 C25  SING N N 77 
NOV C24 H241 SING N N 78 
NOV C24 H242 SING N N 79 
NOV C24 H243 SING N N 80 
NOV C25 H251 SING N N 81 
NOV C25 H252 SING N N 82 
NOV C25 H253 SING N N 83 
# 
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 
NOV SMILES           ACDLabs              10.04 O=C(c1ccc(O)c(c1)C\C=C(/C)C)NC3=C(O)c4ccc(OC2OC(C(OC)C(OC(=O)N)C2O)(C)C)c(c4OC3=O)C 
NOV InChI            InChI                1.02b 
InChI=1/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1/f/h33H,32H2 
NOV InChIKey         InChI                1.02b YJQPYGGHQPGBLI-QAVRQHGKDJ 
NOV SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C 
NOV SMILES           CACTVS               3.341 CO[CH]1[CH](OC(N)=O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C 
NOV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O 
NOV SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)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 
NOV "SYSTEMATIC NAME" ACDLabs              10.04 N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide             
NOV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]carbonylamino]-8-methyl-2-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-oxan-4-yl] carbamate" 
# 
