data_3V6
# 
_chem_comp.id                                    3V6 
_chem_comp.name                                  "Bactobolin A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 Cl2 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-11 
_chem_comp.pdbx_modified_date                    2015-01-16 
_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                        381.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3V6 
_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        4WWE 
_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 
3V6 CLI CL1 CL 0 0 N N N -36.066 130.607 154.942 -3.624 -1.504 -0.459 CLI 3V6 1  
3V6 CAT C1  C  0 1 N N N -36.127 128.884 154.723 -2.223 -0.381 -0.299 CAT 3V6 2  
3V6 CLJ CL2 CL 0 0 N N N -37.395 128.670 153.567 -2.825 1.310  -0.124 CLJ 3V6 3  
3V6 CAX C2  C  0 1 N N S -36.400 128.149 156.073 -1.403 -0.761 0.936  CAX 3V6 4  
3V6 CAC C3  C  0 1 N N N -37.798 128.435 156.634 -2.254 -0.514 2.184  CAC 3V6 5  
3V6 OAM O1  O  0 1 N N N -36.340 126.693 155.807 -1.086 -2.144 0.865  OAM 3V6 6  
3V6 CAO C4  C  0 1 N N N -35.445 125.836 156.397 -0.144 -2.513 -0.041 CAO 3V6 7  
3V6 OAE O2  O  0 1 N N N -35.237 124.728 155.941 -0.322 -3.414 -0.839 OAE 3V6 8  
3V6 CAQ C5  C  0 1 N N N -34.816 126.229 157.584 1.073  -1.764 0.012  CAQ 3V6 9  
3V6 CAN C6  C  0 1 N N N -33.949 125.277 158.188 2.078  -2.064 -0.805 CAN 3V6 10 
3V6 OAG O3  O  0 1 N N N -33.765 124.052 157.538 1.909  -3.080 -1.675 OAG 3V6 11 
3V6 CAK C7  C  0 1 N N N -33.256 125.541 159.427 3.390  -1.335 -0.812 CAK 3V6 12 
3V6 CAS C8  C  0 1 N N R -33.913 126.820 160.225 3.559  -0.558 0.496  CAS 3V6 13 
3V6 CAB C9  C  0 1 N N N -33.195 127.275 161.543 4.777  0.362  0.394  CAB 3V6 14 
3V6 CAU C10 C  0 1 N N S -34.094 127.997 159.227 2.297  0.280  0.728  CAU 3V6 15 
3V6 OAH O4  O  0 1 N N N -34.550 129.158 159.917 2.506  1.163  1.832  OAH 3V6 16 
3V6 CAW C11 C  0 1 N N R -35.123 127.536 158.176 1.128  -0.659 1.036  CAW 3V6 17 
3V6 CAV C12 C  0 1 N N R -35.331 128.648 157.131 -0.175 0.131  0.999  CAV 3V6 18 
3V6 NAL N1  N  0 1 N N N -34.071 129.073 156.436 -0.164 1.005  -0.177 NAL 3V6 19 
3V6 C   C13 C  0 1 N N N -33.673 130.377 156.362 -0.089 2.342  -0.022 C   3V6 20 
3V6 O   O5  O  0 1 N N N -34.312 131.290 156.899 0.060  2.816  1.085  O   3V6 21 
3V6 CA  C14 C  0 1 N N S -32.411 130.723 155.499 -0.190 3.246  -1.222 CA  3V6 22 
3V6 CB  C15 C  0 1 N N N -31.897 129.539 154.725 0.941  2.923  -2.201 CB  3V6 23 
3V6 N   N2  N  0 1 N N N -31.327 131.256 156.309 -0.079 4.646  -0.791 N   3V6 24 
3V6 H1  H1  H  0 1 N N N -35.179 128.550 154.277 -1.596 -0.453 -1.188 H1  3V6 25 
3V6 H2  H2  H  0 1 N N N -37.932 127.892 157.581 -3.155 -1.125 2.135  H2  3V6 26 
3V6 H3  H3  H  0 1 N N N -37.908 129.515 156.812 -1.681 -0.781 3.072  H3  3V6 27 
3V6 H4  H4  H  0 1 N N N -38.558 128.103 155.911 -2.531 0.539  2.233  H4  3V6 28 
3V6 H5  H5  H  0 1 N N N -34.301 124.025 156.754 2.651  -3.283 -2.262 H5  3V6 29 
3V6 H6  H6  H  0 1 N N N -33.318 124.649 160.068 4.203  -2.053 -0.915 H6  3V6 30 
3V6 H7  H7  H  0 1 N N N -32.201 125.761 159.206 3.414  -0.640 -1.652 H7  3V6 31 
3V6 H8  H8  H  0 1 N N N -34.924 126.499 160.517 3.695  -1.257 1.321  H8  3V6 32 
3V6 H9  H9  H  0 1 N N N -33.088 126.414 162.219 4.634  1.064  -0.427 H9  3V6 33 
3V6 H10 H10 H  0 1 N N N -32.200 127.675 161.299 4.894  0.914  1.327  H10 3V6 34 
3V6 H11 H11 H  0 1 N N N -33.794 128.055 162.036 5.669  -0.235 0.210  H11 3V6 35 
3V6 H12 H12 H  0 1 N N N -33.133 128.193 158.728 2.075  0.861  -0.167 H12 3V6 36 
3V6 H13 H13 H  0 1 N N N -33.900 129.422 160.558 3.239  1.781  1.709  H13 3V6 37 
3V6 H14 H14 H  0 1 N N N -36.080 127.432 158.708 1.261  -1.090 2.028  H14 3V6 38 
3V6 H15 H15 H  0 1 N N N -35.758 129.522 157.645 -0.235 0.749  1.894  H15 3V6 39 
3V6 H16 H16 H  0 1 N N N -33.499 128.372 156.009 -0.212 0.622  -1.066 H16 3V6 40 
3V6 H17 H17 H  0 1 N N N -32.716 131.493 154.774 -1.151 3.092  -1.714 H17 3V6 41 
3V6 H18 H18 H  0 1 N N N -32.707 129.125 154.107 0.859  1.885  -2.521 H18 3V6 42 
3V6 H19 H19 H  0 1 N N N -31.067 129.857 154.077 0.868  3.578  -3.069 H19 3V6 43 
3V6 H20 H20 H  0 1 N N N -31.541 128.770 155.426 1.902  3.077  -1.710 H20 3V6 44 
3V6 H21 H21 H  0 1 N N N -31.655 132.044 156.829 0.775  4.800  -0.276 H21 3V6 45 
3V6 H22 H22 H  0 1 N N N -31.005 130.551 156.941 -0.144 5.273  -1.579 H22 3V6 46 
# 
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 
3V6 CLJ CAT SING N N 1  
3V6 CAT CLI SING N N 2  
3V6 CAT CAX SING N N 3  
3V6 CB  CA  SING N N 4  
3V6 CA  N   SING N N 5  
3V6 CA  C   SING N N 6  
3V6 OAM CAX SING N N 7  
3V6 OAM CAO SING N N 8  
3V6 OAE CAO DOUB N N 9  
3V6 CAX CAC SING N N 10 
3V6 CAX CAV SING N N 11 
3V6 C   NAL SING N N 12 
3V6 C   O   DOUB N N 13 
3V6 CAO CAQ SING N N 14 
3V6 NAL CAV SING N N 15 
3V6 CAV CAW SING N N 16 
3V6 OAG CAN SING N N 17 
3V6 CAQ CAW SING N N 18 
3V6 CAQ CAN DOUB N N 19 
3V6 CAW CAU SING N N 20 
3V6 CAN CAK SING N N 21 
3V6 CAU OAH SING N N 22 
3V6 CAU CAS SING N N 23 
3V6 CAK CAS SING N N 24 
3V6 CAS CAB SING N N 25 
3V6 CAT H1  SING N N 26 
3V6 CAC H2  SING N N 27 
3V6 CAC H3  SING N N 28 
3V6 CAC H4  SING N N 29 
3V6 OAG H5  SING N N 30 
3V6 CAK H6  SING N N 31 
3V6 CAK H7  SING N N 32 
3V6 CAS H8  SING N N 33 
3V6 CAB H9  SING N N 34 
3V6 CAB H10 SING N N 35 
3V6 CAB H11 SING N N 36 
3V6 CAU H12 SING N N 37 
3V6 OAH H13 SING N N 38 
3V6 CAW H14 SING N N 39 
3V6 CAV H15 SING N N 40 
3V6 NAL H16 SING N N 41 
3V6 CA  H17 SING N N 42 
3V6 CB  H18 SING N N 43 
3V6 CB  H19 SING N N 44 
3V6 CB  H20 SING N N 45 
3V6 N   H21 SING N N 46 
3V6 N   H22 SING N N 47 
# 
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 
3V6 SMILES           ACDLabs              12.01 "ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2NC(=O)C(N)C)C)C"                                                                                                                 
3V6 InChI            InChI                1.03  "InChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1" 
3V6 InChIKey         InChI                1.03  RREHSYIRMHYJHY-RQGKCFPDSA-N                                                                                                                                         
3V6 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C@H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O"                                                                                       
3V6 SMILES           CACTVS               3.385 "C[CH](N)C(=O)N[CH]1[CH]2[CH](O)[CH](C)CC(=C2C(=O)O[C]1(C)C(Cl)Cl)O"                                                                                                
3V6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1CC(=C2[C@@H]([C@H]1O)[C@H]([C@@](OC2=O)(C)C(Cl)Cl)NC(=O)[C@H](C)N)O"                                                                                       
3V6 SMILES           "OpenEye OEToolkits" 1.9.2 "CC1CC(=C2C(C1O)C(C(OC2=O)(C)C(Cl)Cl)NC(=O)C(C)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 
3V6 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamide"                              
3V6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-N-[(3S,4R,4aR,5S,6R)-3-[bis(chloranyl)methyl]-3,6-dimethyl-5,8-bis(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-azanyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3V6 "Create component" 2014-11-11 EBI  
3V6 "Initial release"  2015-01-21 RCSB 
# 
