data_LY4
# 
_chem_comp.id                                    LY4 
_chem_comp.name                                  (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIAZACYCLOHEXADECINE-18,20-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         LY333531 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-15 
_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                        468.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LY4 
_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        1UU3 
_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 
LY4 CBD  CBD  C 0 1 N N N 23.059 81.731 26.868 -1.893 3.042  -1.639 CBD  LY4 1  
LY4 CBB  CBB  C 0 1 N N N 23.050 80.408 26.142 -3.002 2.237  -0.998 CBB  LY4 2  
LY4 NAW  NAW  N 0 1 Y N N 23.855 79.307 26.698 -2.631 0.848  -0.736 NAW  LY4 3  
LY4 CAV  CAV  C 0 1 Y N N 25.176 79.425 27.087 -1.441 0.281  -0.795 CAV  LY4 4  
LY4 CAX  CAX  C 0 1 Y N N 23.569 78.022 26.687 -3.591 -0.124 -0.416 CAX  LY4 5  
LY4 CAY  CAY  C 0 1 Y N N 22.396 77.345 26.297 -4.939 -0.035 -0.225 CAY  LY4 6  
LY4 CAZ  CAZ  C 0 1 Y N N 22.346 75.938 26.414 -5.712 -1.189 -0.004 CAZ  LY4 7  
LY4 CAP  CAP  C 0 1 Y N N 23.411 75.190 26.923 -5.138 -2.447 -0.027 CAP  LY4 8  
LY4 CAO  CAO  C 0 1 Y N N 24.597 75.867 27.300 -3.774 -2.583 -0.216 CAO  LY4 9  
LY4 CAN  CAN  C 0 1 Y N N 24.669 77.295 27.167 -2.951 -1.380 -0.312 CAN  LY4 10 
LY4 CAM  CAM  C 0 1 Y N N 25.670 78.216 27.471 -1.557 -1.127 -0.344 CAM  LY4 11 
LY4 CAH  CAH  C 0 1 N N N 27.056 78.051 27.841 -0.575 -2.072 0.013  CAH  LY4 12 
LY4 CAE  CAE  C 0 1 N N N 27.916 77.044 27.289 -0.922 -3.472 0.572  CAE  LY4 13 
LY4 OAF  OAF  O 0 1 N N N 27.600 76.118 26.514 -1.981 -3.841 1.009  OAF  LY4 14 
LY4 NAD  NAD  N 0 1 N N N 29.196 77.202 27.729 0.189  -4.219 0.545  NAD  LY4 15 
LY4 CAC  CAC  C 0 1 N N N 29.211 78.268 28.503 1.250  -3.466 0.242  CAC  LY4 16 
LY4 OAB  OAB  O 0 1 N N N 30.255 78.709 29.007 2.372  -3.911 0.117  OAB  LY4 17 
LY4 CAG  CAG  C 0 1 N N N 27.920 78.853 28.656 0.833  -2.044 0.047  CAG  LY4 18 
LY4 CAL  CAL  C 0 1 Y N N 27.539 80.040 29.364 1.749  -0.970 -0.033 CAL  LY4 19 
LY4 CAU  CAU  C 0 1 Y N N 26.284 80.224 29.857 1.511  0.480  -0.171 CAU  LY4 20 
LY4 CAK  CAK  C 0 1 Y N N 28.235 81.245 29.633 3.226  -1.058 0.033  CAK  LY4 21 
LY4 CAJ  CAJ  C 0 1 Y N N 29.568 81.698 29.375 4.158  -2.000 0.400  CAJ  LY4 22 
LY4 CAI  CAI  C 0 1 Y N N 29.913 82.993 29.778 5.541  -1.745 0.200  CAI  LY4 23 
LY4 CAQ  CAQ  C 0 1 Y N N 28.997 83.846 30.415 5.975  -0.542 -0.344 CAQ  LY4 24 
LY4 CAR  CAR  C 0 1 Y N N 27.694 83.406 30.656 5.074  0.470  -0.677 CAR  LY4 25 
LY4 CAS  CAS  C 0 1 Y N N 27.327 82.104 30.257 3.689  0.279  -0.433 CAS  LY4 26 
LY4 NAT  NAT  N 0 1 Y N N 26.165 81.460 30.385 2.633  1.088  -0.518 NAT  LY4 27 
LY4 CBA  CBA  C 0 1 N N N 24.874 81.952 30.942 2.779  2.492  -0.897 CBA  LY4 28 
LY4 CBC  CBC  C 0 1 N N N 24.091 82.524 29.751 1.540  3.300  -0.512 CBC  LY4 29 
LY4 OBE  OBE  O 0 1 N N N 23.396 81.368 29.222 0.381  2.640  -1.011 OBE  LY4 30 
LY4 CBF  CBF  C 0 1 N N S 22.386 81.641 28.239 -0.769 3.418  -0.680 CBF  LY4 31 
LY4 CBG  CBG  C 0 1 N N N 21.457 80.414 28.401 -1.157 3.199  0.779  CBG  LY4 32 
LY4 NBH  NBH  N 0 1 N N N 20.668 80.424 29.678 -0.080 3.686  1.651  NBH  LY4 33 
LY4 CBI  CBI  C 0 1 N N N 19.406 79.690 29.482 -0.177 5.152  1.663  CBI  LY4 34 
LY4 CBJ  CBJ  C 0 1 N N N 21.358 79.660 30.750 -0.399 3.231  3.011  CBJ  LY4 35 
LY4 HBD1 1HBD H 0 0 N N N 22.602 82.536 26.246 -2.315 3.962  -2.069 HBD1 LY4 36 
LY4 HBD2 2HBD H 0 0 N N N 24.094 82.138 26.952 -1.465 2.466  -2.472 HBD2 LY4 37 
LY4 HBB1 1HBB H 0 0 N N N 23.342 80.573 25.079 -3.405 2.706  -0.106 HBB1 LY4 38 
LY4 HBB2 2HBB H 0 0 N N N 21.996 80.065 26.022 -3.851 2.208  -1.714 HBB2 LY4 39 
LY4 HAV  HAV  H 0 1 N N N 25.750 80.367 27.086 -0.544 0.748  -1.168 HAV  LY4 40 
LY4 HAY  HAY  H 0 1 N N N 21.530 77.905 25.906 -5.419 0.931  -0.245 HAY  LY4 41 
LY4 HAZ  HAZ  H 0 1 N N N 21.433 75.410 26.092 -6.769 -1.091 0.187  HAZ  LY4 42 
LY4 HAP  HAP  H 0 1 N N N 23.330 74.095 27.029 -5.754 -3.326 0.099  HAP  LY4 43 
LY4 HAO  HAO  H 0 1 N N N 25.459 75.301 27.693 -3.345 -3.567 -0.330 HAO  LY4 44 
LY4 HAD  HAD  H 0 1 N N N 29.993 76.607 27.502 0.218  -5.170 0.721  HAD  LY4 45 
LY4 HAU  HAU  H 0 1 N N N 25.479 79.470 29.829 0.571  0.960  0.043  HAU  LY4 46 
LY4 HAJ  HAJ  H 0 1 N N N 30.302 81.045 28.873 3.857  -2.920 0.879  HAJ  LY4 47 
LY4 HAI  HAI  H 0 1 N N N 30.938 83.355 29.589 6.263  -2.500 0.472  HAI  LY4 48 
LY4 HAQ  HAQ  H 0 1 N N N 29.306 84.859 30.723 7.030  -0.386 -0.509 HAQ  LY4 49 
LY4 HAR  HAR  H 0 1 N N N 26.963 84.067 31.151 5.427  1.389  -1.119 HAR  LY4 50 
LY4 HBA1 1HBA H 0 0 N N N 24.998 82.675 31.782 3.651  2.913  -0.395 HBA1 LY4 51 
LY4 HBA2 2HBA H 0 0 N N N 24.312 81.177 31.514 2.924  2.558  -1.978 HBA2 LY4 52 
LY4 HBC1 1HBC H 0 0 N N N 24.715 83.070 29.006 1.497  3.395  0.571  HBC1 LY4 53 
LY4 HBC2 2HBC H 0 0 N N N 23.431 83.386 30.002 1.614  4.297  -0.957 HBC2 LY4 54 
LY4 HBF  HBF  H 0 1 N N N 21.843 82.585 28.478 -0.527 4.481  -0.820 HBF  LY4 55 
LY4 HBG1 1HBG H 0 0 N N N 22.035 79.466 28.302 -1.315 2.135  0.957  HBG1 LY4 56 
LY4 HBG2 2HBG H 0 0 N N N 20.781 80.312 27.520 -2.075 3.743  0.997  HBG2 LY4 57 
LY4 HBI1 1HBI H 0 0 N N N 18.820 79.697 30.431 0.052  5.539  0.670  HBI1 LY4 58 
LY4 HBI2 2HBI H 0 0 N N N 19.575 78.657 29.099 -1.188 5.447  1.943  HBI2 LY4 59 
LY4 HBI3 3HBI H 0 0 N N N 18.818 80.085 28.621 0.533  5.557  2.384  HBI3 LY4 60 
LY4 HBJ1 1HBJ H 0 0 N N N 20.772 79.667 31.698 -1.361 3.643  3.315  HBJ1 LY4 61 
LY4 HBJ2 2HBJ H 0 0 N N N 22.398 80.030 30.910 -0.448 2.142  3.027  HBJ2 LY4 62 
LY4 HBJ3 3HBJ H 0 0 N N N 21.593 78.620 30.424 0.376  3.570  3.698  HBJ3 LY4 63 
# 
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 
LY4 CBD CBB  SING N N 1  
LY4 CBD CBF  SING N N 2  
LY4 CBD HBD1 SING N N 3  
LY4 CBD HBD2 SING N N 4  
LY4 CBB NAW  SING N N 5  
LY4 CBB HBB1 SING N N 6  
LY4 CBB HBB2 SING N N 7  
LY4 NAW CAV  SING Y N 8  
LY4 NAW CAX  SING Y N 9  
LY4 CAV CAM  DOUB Y N 10 
LY4 CAV HAV  SING N N 11 
LY4 CAX CAY  DOUB Y N 12 
LY4 CAX CAN  SING Y N 13 
LY4 CAY CAZ  SING Y N 14 
LY4 CAY HAY  SING N N 15 
LY4 CAZ CAP  DOUB Y N 16 
LY4 CAZ HAZ  SING N N 17 
LY4 CAP CAO  SING Y N 18 
LY4 CAP HAP  SING N N 19 
LY4 CAO CAN  DOUB Y N 20 
LY4 CAO HAO  SING N N 21 
LY4 CAN CAM  SING Y N 22 
LY4 CAM CAH  SING N N 23 
LY4 CAH CAE  SING N N 24 
LY4 CAH CAG  DOUB N N 25 
LY4 CAE OAF  DOUB N N 26 
LY4 CAE NAD  SING N N 27 
LY4 NAD CAC  SING N N 28 
LY4 NAD HAD  SING N N 29 
LY4 CAC OAB  DOUB N N 30 
LY4 CAC CAG  SING N N 31 
LY4 CAG CAL  SING N E 32 
LY4 CAL CAU  DOUB Y N 33 
LY4 CAL CAK  SING Y N 34 
LY4 CAU NAT  SING Y N 35 
LY4 CAU HAU  SING N N 36 
LY4 CAK CAJ  DOUB Y N 37 
LY4 CAK CAS  SING Y N 38 
LY4 CAJ CAI  SING Y N 39 
LY4 CAJ HAJ  SING N N 40 
LY4 CAI CAQ  DOUB Y N 41 
LY4 CAI HAI  SING N N 42 
LY4 CAQ CAR  SING Y N 43 
LY4 CAQ HAQ  SING N N 44 
LY4 CAR CAS  DOUB Y N 45 
LY4 CAR HAR  SING N N 46 
LY4 CAS NAT  SING Y N 47 
LY4 NAT CBA  SING N N 48 
LY4 CBA CBC  SING N N 49 
LY4 CBA HBA1 SING N N 50 
LY4 CBA HBA2 SING N N 51 
LY4 CBC OBE  SING N N 52 
LY4 CBC HBC1 SING N N 53 
LY4 CBC HBC2 SING N N 54 
LY4 OBE CBF  SING N N 55 
LY4 CBF CBG  SING N N 56 
LY4 CBF HBF  SING N N 57 
LY4 CBG NBH  SING N N 58 
LY4 CBG HBG1 SING N N 59 
LY4 CBG HBG2 SING N N 60 
LY4 NBH CBI  SING N N 61 
LY4 NBH CBJ  SING N N 62 
LY4 CBI HBI1 SING N N 63 
LY4 CBI HBI2 SING N N 64 
LY4 CBI HBI3 SING N N 65 
LY4 CBJ HBJ1 SING N N 66 
LY4 CBJ HBJ2 SING N N 67 
LY4 CBJ HBJ3 SING N N 68 
# 
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 
LY4 SMILES           ACDLabs              10.04 O=C6NC(=O)C=5c1cn(c2ccccc12)CCOC(CN(C)C)CCn4c3ccccc3c(c4)C=56                                                                                                                                   
LY4 InChI            InChI                1.02b InChI=1/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1/f/h29H 
LY4 InChIKey         InChI                1.02b ZCBUQCWBWNUWSU-YULQENQPDH                                                                                                                                                                       
LY4 SMILES_CANONICAL CACTVS               3.341 CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56                                                                                                                               
LY4 SMILES           CACTVS               3.341 CN(C)C[CH]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56                                                                                                                                 
LY4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)C[C@@H]1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5cccc6)CCO1)C(=O)NC4=O                                                                                                                               
LY4 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CC1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5cccc6)CCO1)C(=O)NC4=O                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           LY4 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        (9S)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione 
# 
