data_BMO
# 
_chem_comp.id                                    BMO 
_chem_comp.name                                  "N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE-1,3-DIAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H31 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1,3-PROPANEDIAMINE, N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMINO)PROPYL]" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        485.622 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BMO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
BMO N17  N17  N 0 1 N N N 19.748 12.875 -6.438  -5.833  0.562  -4.517 N17  BMO 1  
BMO C19  C19  C 0 1 N N N 18.381 13.193 -5.658  -4.432  0.775  -4.754 C19  BMO 2  
BMO C36  C36  C 0 1 N N N 17.157 12.814 -6.440  -4.083  0.780  -6.241 C36  BMO 3  
BMO C22  C22  C 0 1 N N N 17.115 11.309 -6.462  -2.604  1.029  -6.526 C22  BMO 4  
BMO N20  N20  N 0 1 N N N 15.708 10.956 -6.556  -1.758  0.059  -5.915 N20  BMO 5  
BMO C21  C21  C 0 1 Y N N 15.175 10.469 -7.662  -0.461  0.374  -5.428 C21  BMO 6  
BMO C27  C27  C 0 1 Y N N 14.996 9.129  -7.753  0.195   1.519  -5.892 C27  BMO 7  
BMO C26  C26  C 0 1 Y N N 15.428 8.389  -6.668  -0.395  2.378  -6.836 C26  BMO 8  
BMO C25  C25  C 0 1 Y N N 15.283 7.026  -6.739  0.284   3.510  -7.278 C25  BMO 9  
BMO C24  C24  C 0 1 Y N N 14.666 6.464  -7.856  1.550   3.786  -6.780 C24  BMO 10 
BMO C23  C23  C 0 1 Y N N 14.199 7.206  -8.944  2.133   2.930  -5.842 C23  BMO 11 
BMO C28  C28  C 0 1 Y N N 14.397 8.570  -8.893  1.476   1.792  -5.384 C28  BMO 12 
BMO N29  N29  N 0 1 Y N N 13.988 9.329  -9.914  2.068   0.989  -4.478 N29  BMO 13 
BMO C31  C31  C 0 1 Y N N 14.195 10.664 -9.826  1.432   -0.112 -4.034 C31  BMO 14 
BMO C30  C30  C 0 1 Y N N 14.753 11.257 -8.698  0.149   -0.463 -4.488 C30  BMO 15 
BMO C34  C34  C 0 1 Y N N 14.943 12.640 -8.613  -0.486  -1.620 -4.005 C34  BMO 16 
BMO C35  C35  C 0 1 Y N N 14.534 13.464 -9.688  0.148   -2.432 -3.069 C35  BMO 17 
BMO C32  C32  C 0 1 Y N N 13.939 12.864 -10.795 1.416   -2.092 -2.615 C32  BMO 18 
BMO C33  C33  C 0 1 Y N N 13.763 11.470 -10.847 2.045   -0.942 -3.098 C33  BMO 19 
BMO C1   C1   C 0 1 N N N ?      ?      ?       -6.143  0.550  -3.086 C1   BMO 20 
BMO C2   C2   C 0 1 N N N ?      ?      ?       -7.622  0.287  -2.809 C2   BMO 21 
BMO C3   C3   C 0 1 N N N ?      ?      ?       -8.127  -1.041 -3.367 C3   BMO 22 
BMO N1   N1   N 0 1 N N N ?      ?      ?       -7.407  -2.170 -2.844 N1   BMO 23 
BMO C4   C4   C 0 1 Y N N ?      ?      ?       -7.149  -3.328 -3.567 C4   BMO 24 
BMO C5   C5   C 0 1 Y N N ?      ?      ?       -7.918  -3.657 -4.708 C5   BMO 25 
BMO C6   C6   C 0 1 Y N N ?      ?      ?       -8.961  -2.817 -5.136 C6   BMO 26 
BMO C7   C7   C 0 1 Y N N ?      ?      ?       -9.713  -3.146 -6.259 C7   BMO 27 
BMO C8   C8   C 0 1 Y N N ?      ?      ?       -9.427  -4.313 -6.957 C8   BMO 28 
BMO C9   C9   C 0 1 Y N N ?      ?      ?       -8.390  -5.145 -6.528 C9   BMO 29 
BMO C10  C10  C 0 1 Y N N ?      ?      ?       -7.622  -4.839 -5.408 C10  BMO 30 
BMO N2   N2   N 0 1 Y N N ?      ?      ?       -6.629  -5.664 -5.024 N2   BMO 31 
BMO C11  C11  C 0 1 Y N N ?      ?      ?       -5.886  -5.368 -3.940 C11  BMO 32 
BMO C12  C12  C 0 1 Y N N ?      ?      ?       -4.859  -6.221 -3.544 C12  BMO 33 
BMO C13  C13  C 0 1 Y N N ?      ?      ?       -4.068  -5.947 -2.426 C13  BMO 34 
BMO C14  C14  C 0 1 Y N N ?      ?      ?       -4.297  -4.798 -1.679 C14  BMO 35 
BMO C15  C15  C 0 1 Y N N ?      ?      ?       -5.317  -3.929 -2.054 C15  BMO 36 
BMO C16  C16  C 0 1 Y N N ?      ?      ?       -6.111  -4.208 -3.180 C16  BMO 37 
BMO H171 1H17 H 0 0 N N N 20.256 13.155 -7.252  -6.385  1.304  -4.960 H171 BMO 38 
BMO H191 1H19 H 0 0 N N N 18.380 12.624 -4.717  -4.178  1.742  -4.308 H191 BMO 39 
BMO H192 2H19 H 0 0 N N N 18.342 14.279 -5.488  -3.880  -0.001 -4.215 H192 BMO 40 
BMO H361 1H36 H 0 0 N N N 16.253 13.218 -5.960  -4.367  -0.183 -6.683 H361 BMO 41 
BMO H362 2H36 H 0 0 N N N 17.194 13.225 -7.460  -4.683  1.553  -6.737 H362 BMO 42 
BMO H221 1H22 H 0 0 N N N 17.674 10.916 -7.324  -2.396  1.025  -7.600 H221 BMO 43 
BMO H222 2H22 H 0 0 N N N 17.581 10.878 -5.563  -2.306  2.005  -6.128 H222 BMO 44 
BMO HN20 HN20 H 0 0 N N N 15.563 10.253 -5.860  -2.054  -0.888 -5.808 HN20 BMO 45 
BMO H26  H26  H 0 1 N N N 15.862 8.864  -5.800  -1.385  2.188  -7.243 H26  BMO 46 
BMO H25  H25  H 0 1 N N N 15.643 6.396  -5.939  -0.174  4.173  -8.006 H25  BMO 47 
BMO H24  H24  H 0 1 N N N 14.542 5.391  -7.882  2.088   4.668  -7.117 H24  BMO 48 
BMO H23  H23  H 0 1 N N N 13.708 6.735  -9.783  3.127   3.168  -5.467 H23  BMO 49 
BMO H34  H34  H 0 1 N N N 15.398 13.075 -7.735  -1.478  -1.912 -4.342 H34  BMO 50 
BMO H35  H35  H 0 1 N N N 14.680 14.533 -9.651  -0.344  -3.325 -2.697 H35  BMO 51 
BMO H32  H32  H 0 1 N N N 13.609 13.476 -11.622 1.920   -2.720 -1.886 H32  BMO 52 
BMO H33  H33  H 0 1 N N N 13.280 11.027 -11.705 3.038   -0.697 -2.728 H33  BMO 53 
BMO H11  1H1  H 0 1 N N N ?      ?      ?       -5.534  -0.240 -2.636 H11  BMO 54 
BMO H12A 2H1  H 0 0 N N N ?      ?      ?       -5.820  1.507  -2.666 H12A BMO 55 
BMO H21  1H2  H 0 1 N N N ?      ?      ?       -7.795  0.300  -1.726 H21  BMO 56 
BMO H22  2H2  H 0 1 N N N ?      ?      ?       -8.209  1.108  -3.238 H22  BMO 57 
BMO H31  1H3  H 0 1 N N N ?      ?      ?       -9.189  -1.191 -3.148 H31  BMO 58 
BMO H32A 2H3  H 0 0 N N N ?      ?      ?       -8.001  -1.060 -4.454 H32A BMO 59 
BMO HN1  HN1  H 0 1 N N N ?      ?      ?       -7.062  -2.123 -1.889 HN1  BMO 60 
BMO H6   H6   H 0 1 N N N ?      ?      ?       -9.208  -1.898 -4.611 H6   BMO 61 
BMO H7   H7   H 0 1 N N N ?      ?      ?       -10.518 -2.496 -6.588 H7   BMO 62 
BMO H8   H8   H 0 1 N N N ?      ?      ?       -10.007 -4.579 -7.835 H8   BMO 63 
BMO H9   H9   H 0 1 N N N ?      ?      ?       -8.186  -6.054 -7.092 H9   BMO 64 
BMO H12  H12  H 0 1 N N N ?      ?      ?       -4.660  -7.128 -4.113 H12  BMO 65 
BMO H13  H13  H 0 1 N N N ?      ?      ?       -3.275  -6.632 -2.142 H13  BMO 66 
BMO H14  H14  H 0 1 N N N ?      ?      ?       -3.685  -4.581 -0.809 H14  BMO 67 
BMO H15  H15  H 0 1 N N N ?      ?      ?       -5.473  -3.039 -1.450 H15  BMO 68 
# 
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 
BMO N17 C19  SING N N 1  
BMO N17 C1   SING N N 2  
BMO N17 H171 SING N N 3  
BMO C19 C36  SING N N 4  
BMO C19 H191 SING N N 5  
BMO C19 H192 SING N N 6  
BMO C36 C22  SING N N 7  
BMO C36 H361 SING N N 8  
BMO C36 H362 SING N N 9  
BMO C22 N20  SING N N 10 
BMO C22 H221 SING N N 11 
BMO C22 H222 SING N N 12 
BMO N20 C21  SING N N 13 
BMO N20 HN20 SING N N 14 
BMO C21 C27  DOUB Y N 15 
BMO C21 C30  SING Y N 16 
BMO C27 C26  SING Y N 17 
BMO C27 C28  SING Y N 18 
BMO C26 C25  DOUB Y N 19 
BMO C26 H26  SING N N 20 
BMO C25 C24  SING Y N 21 
BMO C25 H25  SING N N 22 
BMO C24 C23  DOUB Y N 23 
BMO C24 H24  SING N N 24 
BMO C23 C28  SING Y N 25 
BMO C23 H23  SING N N 26 
BMO C28 N29  DOUB Y N 27 
BMO N29 C31  SING Y N 28 
BMO C31 C30  SING Y N 29 
BMO C31 C33  DOUB Y N 30 
BMO C30 C34  DOUB Y N 31 
BMO C34 C35  SING Y N 32 
BMO C34 H34  SING N N 33 
BMO C35 C32  DOUB Y N 34 
BMO C35 H35  SING N N 35 
BMO C32 C33  SING Y N 36 
BMO C32 H32  SING N N 37 
BMO C33 H33  SING N N 38 
BMO C1  C2   SING N N 39 
BMO C1  H11  SING N N 40 
BMO C1  H12A SING N N 41 
BMO C2  C3   SING N N 42 
BMO C2  H21  SING N N 43 
BMO C2  H22  SING N N 44 
BMO C3  N1   SING N N 45 
BMO C3  H31  SING N N 46 
BMO C3  H32A SING N N 47 
BMO N1  C4   SING N N 48 
BMO N1  HN1  SING N N 49 
BMO C4  C5   DOUB Y N 50 
BMO C4  C16  SING Y N 51 
BMO C5  C6   SING Y N 52 
BMO C5  C10  SING Y N 53 
BMO C6  C7   DOUB Y N 54 
BMO C6  H6   SING N N 55 
BMO C7  C8   SING Y N 56 
BMO C7  H7   SING N N 57 
BMO C8  C9   DOUB Y N 58 
BMO C8  H8   SING N N 59 
BMO C9  C10  SING Y N 60 
BMO C9  H9   SING N N 61 
BMO C10 N2   DOUB Y N 62 
BMO N2  C11  SING Y N 63 
BMO C11 C12  DOUB Y N 64 
BMO C11 C16  SING Y N 65 
BMO C12 C13  SING Y N 66 
BMO C12 H12  SING N N 67 
BMO C13 C14  DOUB Y N 68 
BMO C13 H13  SING N N 69 
BMO C14 C15  SING Y N 70 
BMO C14 H14  SING N N 71 
BMO C15 C16  DOUB Y N 72 
BMO C15 H15  SING N N 73 
# 
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 
BMO SMILES           ACDLabs              10.04 n2c1c(cccc1)c(c3c2cccc3)NCCCNCCCNc4c6c(nc5c4cccc5)cccc6                                                                                                                                           
BMO InChI            InChI                1.02b InChI=1/C32H31N5/c1-5-15-27-23(11-1)31(24-12-2-6-16-28(24)36-27)34-21-9-19-33-20-10-22-35-32-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33H,9-10,19-22H2,(H,34,36)(H,35,37)/f/h34-35H 
BMO InChIKey         InChI                1.02b WGBHBVVVCBOHMA-YNDYHMGXCZ                                                                                                                                                                         
BMO SMILES_CANONICAL CACTVS               3.341 C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46                                                                                                                                               
BMO SMILES           CACTVS               3.341 C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46                                                                                                                                               
BMO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3ccccc3n2)NCCCNCCCNc4c5ccccc5nc6c4cccc6                                                                                                                                             
BMO SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3ccccc3n2)NCCCNCCCNc4c5ccccc5nc6c4cccc6                                                                                                                                             
# 
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 
BMO "SYSTEMATIC NAME" ACDLabs              10.04 "N-acridin-9-yl-N'-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine" 
BMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-acridin-9-yl-N-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine" 
# 
