data_LZL
# 
_chem_comp.id                                    LZL 
_chem_comp.name                                  7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C17 H15 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-02 
_chem_comp.pdbx_modified_date                    2009-01-09 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        289.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZL 
_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        2V5A 
_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 
LZL N22  N22  N 0 1 N N N 1.720 -27.658 24.534 1.720 -27.658 24.534 N22  LZL 1  
LZL C21  C21  C 0 1 Y N N 2.164 -26.390 24.694 2.164 -26.390 24.694 C21  LZL 2  
LZL N20  N20  N 0 1 Y N N 1.484 -25.534 25.507 1.484 -25.534 25.507 N20  LZL 3  
LZL C15  C15  C 0 1 Y N N 1.874 -24.263 25.709 1.874 -24.263 25.709 C15  LZL 4  
LZL C9   C9   C 0 1 Y N N 3.017 -23.805 25.065 3.017 -23.805 25.065 C9   LZL 5  
LZL C4   C4   C 0 1 Y N N 3.493 -22.510 25.223 3.493 -22.510 25.223 C4   LZL 6  
LZL N18  N18  N 0 1 Y N N 3.282 -26.006 24.034 3.282 -26.006 24.034 N18  LZL 7  
LZL C12  C12  C 0 1 Y N N 3.749 -24.749 24.178 3.749 -24.749 24.178 C12  LZL 8  
LZL N6   N6   N 0 1 Y N N 4.862 -24.352 23.530 4.862 -24.352 23.530 N6   LZL 9  
LZL C2   C2   C 0 1 Y N N 5.359 -23.097 23.651 5.359 -23.097 23.651 C2   LZL 10 
LZL N5   N5   N 0 1 N N N 6.527 -22.810 22.904 6.527 -22.810 22.904 N5   LZL 11 
LZL C11  C11  C 0 1 N N N 6.834 -21.794 21.960 6.834 -21.794 21.960 C11  LZL 12 
LZL C17  C17  C 0 1 N N N 8.153 -22.012 21.609 8.153 -22.012 21.609 C17  LZL 13 
LZL C16  C16  C 0 1 N N N 8.292 -23.358 21.735 8.292 -23.358 21.735 C16  LZL 14 
LZL C10  C10  C 0 1 N N N 7.664 -23.677 22.938 7.664 -23.677 22.938 C10  LZL 15 
LZL C1   C1   C 0 1 Y N N 4.642 -22.117 24.537 4.642 -22.117 24.537 C1   LZL 16 
LZL C3   C3   C 0 1 Y N N 5.136 -20.734 24.742 5.136 -20.734 24.742 C3   LZL 17 
LZL C8   C8   C 0 1 Y N N 4.447 -19.625 24.253 4.447 -19.625 24.253 C8   LZL 18 
LZL C14  C14  C 0 1 Y N N 4.956 -18.346 24.478 4.956 -18.346 24.478 C14  LZL 19 
LZL C19  C19  C 0 1 Y N N 6.141 -18.186 25.196 6.141 -18.186 25.196 C19  LZL 20 
LZL C13  C13  C 0 1 Y N N 6.826 -19.292 25.693 6.826 -19.292 25.693 C13  LZL 21 
LZL C7   C7   C 0 1 Y N N 6.318 -20.570 25.470 6.318 -20.570 25.470 C7   LZL 22 
LZL H221 H221 H 0 0 N N N 1.610 -27.853 23.559 1.610 -27.853 23.559 H221 LZL 23 
LZL H222 H222 H 0 0 N N N 2.382 -28.295 24.929 2.382 -28.295 24.929 H222 LZL 24 
LZL H15  H15  H 0 1 N N N 1.310 -23.611 26.359 1.310 -23.611 26.359 H15  LZL 25 
LZL H4   H4   H 0 1 N N N 2.979 -21.815 25.870 2.979 -21.815 25.870 H4   LZL 26 
LZL H111 H111 H 0 0 N N N 6.177 -21.863 21.081 6.177 -21.863 21.081 H111 LZL 27 
LZL H112 H112 H 0 0 N N N 6.683 -20.788 22.378 6.683 -20.788 22.378 H112 LZL 28 
LZL H101 H101 H 0 0 N N N 8.309 -23.484 23.808 8.309 -23.484 23.808 H101 LZL 29 
LZL H102 H102 H 0 0 N N N 7.409 -24.742 23.039 7.409 -24.742 23.039 H102 LZL 30 
LZL H17  H17  H 0 1 N N N 8.895 -21.287 21.307 8.895 -21.287 21.307 H17  LZL 31 
LZL H16  H16  H 0 1 N N N 8.783 -24.034 21.051 8.783 -24.034 21.051 H16  LZL 32 
LZL H8   H8   H 0 1 N N N 3.526 -19.755 23.704 3.526 -19.755 23.704 H8   LZL 33 
LZL H7   H7   H 0 1 N N N 6.837 -21.433 25.859 6.837 -21.433 25.859 H7   LZL 34 
LZL H14  H14  H 0 1 N N N 4.433 -17.481 24.097 4.433 -17.481 24.097 H14  LZL 35 
LZL H19  H19  H 0 1 N N N 6.531 -17.194 25.368 6.531 -17.194 25.368 H19  LZL 36 
LZL H13  H13  H 0 1 N N N 7.744 -19.160 26.247 7.744 -19.160 26.247 H13  LZL 37 
# 
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 
LZL N22 C21  SING N N 1  
LZL C21 N20  SING N N 2  
LZL C21 N18  DOUB N N 3  
LZL N20 C15  DOUB Y N 4  
LZL C15 C9   SING Y N 5  
LZL C9  C4   SING Y N 6  
LZL C9  C12  DOUB Y N 7  
LZL C4  C1   DOUB N N 8  
LZL N18 C12  SING Y N 9  
LZL C12 N6   SING Y N 10 
LZL N6  C2   DOUB Y N 11 
LZL C2  N5   SING N N 12 
LZL C2  C1   SING Y N 13 
LZL N5  C11  SING Y N 14 
LZL N5  C10  SING Y N 15 
LZL C11 C17  SING N N 16 
LZL C17 C16  DOUB Y N 17 
LZL C16 C10  SING N N 18 
LZL C1  C3   SING N N 19 
LZL C3  C8   SING N N 20 
LZL C3  C7   DOUB N N 21 
LZL C8  C14  DOUB N N 22 
LZL C14 C19  SING N N 23 
LZL C19 C13  DOUB N N 24 
LZL C13 C7   SING N N 25 
LZL N22 H221 SING N N 26 
LZL N22 H222 SING N N 27 
LZL C15 H15  SING N N 28 
LZL C4  H4   SING N N 29 
LZL C11 H111 SING Y N 30 
LZL C11 H112 SING Y N 31 
LZL C10 H101 SING Y N 32 
LZL C10 H102 SING N N 33 
LZL C17 H17  SING Y N 34 
LZL C16 H16  SING N N 35 
LZL C8  H8   SING Y N 36 
LZL C7  H7   SING N N 37 
LZL C14 H14  SING Y N 38 
LZL C19 H19  SING N N 39 
LZL C13 H13  SING N N 40 
# 
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 
LZL SMILES           ACDLabs              10.04 n3c2nc(c(c1ccccc1)cc2cnc3N)N4CC=CC4                                                                                               
LZL InChI            InChI                1.02b InChI=1/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)/f/h18H2 
LZL InChIKey         InChI                1.02b QFWNOFXQNCLFBC-DZQCGVKKCC                                                                                                         
LZL SMILES_CANONICAL CACTVS               3.341 Nc1ncc2cc(c3ccccc3)c(nc2n1)N4CC=CC4                                                                                               
LZL SMILES           CACTVS               3.341 Nc1ncc2cc(c3ccccc3)c(nc2n1)N4CC=CC4                                                                                               
LZL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cc3cnc(nc3nc2N4CC=CC4)N                                                                                               
LZL SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cc3cnc(nc3nc2N4CC=CC4)N                                                                                               
# 
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 
LZL "SYSTEMATIC NAME" ACDLabs              10.04 7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine 
LZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine    
# 
