data_EBI
#

_chem_comp.id                                   EBI
_chem_comp.name                                 
;1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli
namide
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H24 F N9 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BMS-754807
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-07-10
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       461.495
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EBI
_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       3I81
_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
EBI  N1    N1    N  0  1  Y  N  N  -18.378   3.452  13.770   5.082   1.467   1.452  N1    EBI   1  
EBI  C2    C2    C  0  1  Y  N  N  -17.639   3.773  12.679   3.902   1.276   0.807  C2    EBI   2  
EBI  C3    C3    C  0  1  Y  N  N  -17.204   2.505  12.173   3.772  -0.060   0.578  C3    EBI   3  
EBI  C4    C4    C  0  1  Y  N  N  -17.718   1.464  13.004   4.903  -0.695   1.098  C4    EBI   4  
EBI  N5    N5    N  0  1  Y  N  N  -18.422   2.113  13.956   5.686   0.214   1.619  N5    EBI   5  
EBI  N6    N6    N  0  1  N  N  N  -17.411   5.150  12.228   2.990   2.267   0.447  N6    EBI   6  
EBI  C7    C7    C  0  1  N  N  N  -17.535  -0.071  12.885   5.174  -2.177   1.064  C7    EBI   7  
EBI  C8    C8    C  0  1  N  N  N  -18.668  -0.166  11.912   4.571  -3.032   2.180  C8    EBI   8  
EBI  C9    C9    C  0  1  N  N  N  -17.261  -0.271  11.439   3.995  -3.105   0.764  C9    EBI   9  
EBI  C10   C10   C  0  1  Y  N  N  -15.804   8.864  10.090  -0.993   3.647  -1.483  C10   EBI  10  
EBI  C11   C11   C  0  1  Y  N  N  -16.543   9.285  11.217  -0.335   4.737  -1.005  C11   EBI  11  
EBI  C12   C12   C  0  1  Y  N  N  -17.031   8.153  11.865   0.859   4.299  -0.430  C12   EBI  12  
EBI  C13   C13   C  0  1  Y  N  N  -16.555   7.038  11.083   0.893   2.925  -0.578  C13   EBI  13  
EBI  N14   N14   N  0  1  Y  N  N  -15.811   7.501  10.008  -0.264   2.545  -1.227  N14   EBI  14  
EBI  C15   C15   C  0  1  Y  N  N  -16.679   5.640  11.172   1.823   1.926  -0.208  C15   EBI  15  
EBI  N16   N16   N  0  1  Y  N  N  -16.106   4.794  10.263   1.564   0.662  -0.497  N16   EBI  16  
EBI  N17   N17   N  0  1  Y  N  N  -15.249   6.611   9.111  -0.463   1.183  -1.493  N17   EBI  17  
EBI  C18   C18   C  0  1  Y  N  N  -15.393   5.277   9.233   0.442   0.305  -1.131  C18   EBI  18  
EBI  C19   C19   C  0  1  N  N  N  -13.885   4.918   7.356   1.137  -2.144  -1.066  C19   EBI  19  
EBI  C20   C20   C  0  1  N  N  N  -13.293   3.671   6.732   0.230  -3.398  -0.990  C20   EBI  20  
EBI  C21   C21   C  0  1  N  N  N  -14.310   2.576   7.049  -0.776  -3.124  -2.139  C21   EBI  21  
EBI  C22   C22   C  0  1  N  N  S  -15.138   3.005   8.261  -0.958  -1.593  -2.081  C22   EBI  22  
EBI  N23   N23   N  0  1  N  N  N  -14.830   4.439   8.337   0.223  -1.038  -1.405  N23   EBI  23  
EBI  C24   C24   C  0  1  N  N  N  -14.609   2.097   9.426  -2.202  -1.254  -1.301  C24   EBI  24  
EBI  N25   N25   N  0  1  N  N  N  -13.547   2.621  10.115  -2.157  -1.193   0.045  N25   EBI  25  
EBI  O26   O26   O  0  1  N  N  N  -15.149   1.014   9.651  -3.243  -1.036  -1.883  O26   EBI  26  
EBI  C27   C27   C  0  1  N  N  N  -16.656   2.812   8.003  -1.060  -1.027  -3.499  C27   EBI  27  
EBI  C28   C28   C  0  1  Y  N  N  -12.802   1.970  11.041  -3.286  -0.782   0.766  C28   EBI  28  
EBI  C29   C29   C  0  1  Y  N  N  -11.387   2.041  11.084  -4.565  -1.113   0.323  C29   EBI  29  
EBI  C30   C30   C  0  1  Y  N  N  -10.626   1.375  12.034  -5.650  -0.686   1.069  C30   EBI  30  
EBI  C31   C31   C  0  1  Y  N  N  -11.333   0.618  12.963  -5.431   0.051   2.221  C31   EBI  31  
EBI  N32   N32   N  0  1  Y  N  N  -12.705   0.526  12.952  -4.206   0.348   2.612  N32   EBI  32  
EBI  C33   C33   C  0  1  Y  N  N  -13.430   1.187  12.013  -3.146  -0.045   1.933  C33   EBI  33  
EBI  F34   F34   F  0  1  N  N  N  -10.570  -0.018  13.873  -6.485   0.472   2.954  F34   EBI  34  
EBI  H3    H3    H  0  1  N  N  N  -16.585   2.360  11.300   2.942  -0.542   0.084  H3    EBI  35  
EBI  HN6   HN6   H  0  1  N  N  N  -17.864   5.850  12.781   3.176   3.195   0.656  HN6   EBI  36  
EBI  H7    H7    H  0  1  N  N  N  -17.129  -0.537  13.795   6.153  -2.467   0.681  H7    EBI  37  
EBI  H8    H8    H  0  1  N  N  N  -19.507  -0.874  11.847   5.153  -3.884   2.532  H8    EBI  38  
EBI  H8A   H8A   H  0  1  N  N  N  -19.464   0.549  11.658   3.978  -2.522   2.940  H8A   EBI  39  
EBI  H9    H9    H  0  1  N  N  N  -16.697   0.347  10.724   3.023  -2.643   0.591  H9    EBI  40  
EBI  H9A   H9A   H  0  1  N  N  N  -16.740  -1.086  10.914   4.198  -4.005   0.184  H9A   EBI  41  
EBI  H10   H10   H  0  1  N  N  N  -15.306   9.523   9.395  -1.949   3.662  -1.984  H10   EBI  42  
EBI  H11   H11   H  0  1  N  N  N  -16.702  10.308  11.524  -0.676   5.760  -1.061  H11   EBI  43  
EBI  H12   H12   H  0  1  N  N  N  -17.635   8.118  12.760   1.611   4.915   0.040  H12   EBI  44  
EBI  H19   H19   H  0  1  N  N  N  -13.103   5.529   7.830   1.612  -1.962  -0.102  H19   EBI  45  
EBI  H19A  H19A  H  0  0  N  N  N  -14.386   5.537   6.597   1.891  -2.266  -1.843  H19A  EBI  46  
EBI  H20   H20   H  0  1  N  N  N  -13.161   3.792   5.647   0.802  -4.306  -1.181  H20   EBI  47  
EBI  H20A  H20A  H  0  0  N  N  N  -12.308   3.438   7.163  -0.280  -3.454  -0.029  H20A  EBI  48  
EBI  H21   H21   H  0  1  N  N  N  -14.972   2.424   6.184  -0.358  -3.427  -3.099  H21   EBI  49  
EBI  H21A  H21A  H  0  0  N  N  N  -13.784   1.636   7.274  -1.722  -3.632  -1.952  H21A  EBI  50  
EBI  HN25  HN25  H  0  0  N  N  N  -13.299   3.569   9.917  -1.343  -1.433   0.515  HN25  EBI  51  
EBI  H27   H27   H  0  1  N  N  N  -17.223   3.129   8.891  -1.931  -1.452  -3.999  H27   EBI  52  
EBI  H27A  H27A  H  0  0  N  N  N  -16.961   3.419   7.138  -1.163   0.057  -3.451  H27A  EBI  53  
EBI  H27B  H27B  H  0  0  N  N  N  -16.861   1.751   7.797  -0.160  -1.283  -4.058  H27B  EBI  54  
EBI  H29   H29   H  0  1  N  N  N  -10.878   2.641  10.344  -4.706  -1.689  -0.580  H29   EBI  55  
EBI  H30   H30   H  0  1  N  N  N   -9.548   1.440  12.051  -6.656  -0.924   0.755  H30   EBI  56  
EBI  H33   H33   H  0  1  N  N  N  -14.507   1.106  12.018  -2.159   0.213   2.286  H33   EBI  57  
EBI  HN1   HN1   H  0  1  N  N  N  -18.832   4.119  14.361   5.444   2.319   1.740  HN1   EBI  58  
#   #
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
EBI  C2   N1    SING  Y  N   1  
EBI  N1   N5    SING  Y  N   2  
EBI  C3   C2    DOUB  Y  N   3  
EBI  N6   C2    SING  N  N   4  
EBI  C3   C4    SING  Y  N   5  
EBI  C3   H3    SING  N  N   6  
EBI  C7   C4    SING  N  N   7  
EBI  C4   N5    DOUB  Y  N   8  
EBI  C15  N6    SING  N  N   9  
EBI  N6   HN6   SING  N  N  10  
EBI  C9   C7    SING  N  N  11  
EBI  C8   C7    SING  N  N  12  
EBI  C7   H7    SING  N  N  13  
EBI  C9   C8    SING  N  N  14  
EBI  C8   H8    SING  N  N  15  
EBI  C8   H8A   SING  N  N  16  
EBI  C9   H9    SING  N  N  17  
EBI  C9   H9A   SING  N  N  18  
EBI  N14  C10   SING  Y  N  19  
EBI  C10  C11   DOUB  Y  N  20  
EBI  C10  H10   SING  N  N  21  
EBI  C11  C12   SING  Y  N  22  
EBI  C11  H11   SING  N  N  23  
EBI  C13  C12   DOUB  Y  N  24  
EBI  C12  H12   SING  N  N  25  
EBI  N14  C13   SING  Y  N  26  
EBI  C13  C15   SING  Y  N  27  
EBI  N17  N14   SING  Y  N  28  
EBI  N16  C15   DOUB  Y  N  29  
EBI  C18  N16   SING  Y  N  30  
EBI  N17  C18   DOUB  Y  N  31  
EBI  N23  C18   SING  N  N  32  
EBI  C20  C19   SING  N  N  33  
EBI  C19  N23   SING  N  N  34  
EBI  C19  H19   SING  N  N  35  
EBI  C19  H19A  SING  N  N  36  
EBI  C20  C21   SING  N  N  37  
EBI  C20  H20   SING  N  N  38  
EBI  C20  H20A  SING  N  N  39  
EBI  C21  C22   SING  N  N  40  
EBI  C21  H21   SING  N  N  41  
EBI  C21  H21A  SING  N  N  42  
EBI  C27  C22   SING  N  N  43  
EBI  C22  N23   SING  N  N  44  
EBI  C22  C24   SING  N  N  45  
EBI  C24  O26   DOUB  N  N  46  
EBI  C24  N25   SING  N  N  47  
EBI  N25  C28   SING  N  N  48  
EBI  N25  HN25  SING  N  N  49  
EBI  C27  H27   SING  N  N  50  
EBI  C27  H27A  SING  N  N  51  
EBI  C27  H27B  SING  N  N  52  
EBI  C28  C29   DOUB  Y  N  53  
EBI  C28  C33   SING  Y  N  54  
EBI  C29  C30   SING  Y  N  55  
EBI  C29  H29   SING  N  N  56  
EBI  C30  C31   DOUB  Y  N  57  
EBI  C30  H30   SING  N  N  58  
EBI  N32  C31   SING  Y  N  59  
EBI  C31  F34   SING  N  N  60  
EBI  C33  N32   DOUB  Y  N  61  
EBI  C33  H33   SING  N  N  62  
EBI  N1   HN1   SING  N  N  63  
#   #
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
EBI  SMILES            ACDLabs               11.02  "Fc1ncc(cc1)NC(=O)C6(N(c3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5)CCC6)C"  
EBI  SMILES_CANONICAL  CACTVS                3.352  "C[C@]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6"  
EBI  SMILES            CACTVS                3.352  "C[C]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6"  
EBI  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C[C@]1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F"  
EBI  SMILES            "OpenEye OEToolkits"  1.7.0  "CC1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F"  
EBI  InChI             InChI                 1.03   "InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1"  
EBI  InChIKey          InChI                 1.03   LQVXSNNAFNGRAH-QHCPKHFHSA-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
EBI  "SYSTEMATIC NAME"  ACDLabs               11.02  "1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-prolinamide"  
EBI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "(2S)-1-[4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoropyridin-3-yl)-2-methyl-pyrrolidine-2-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EBI  "Create component"      2009-07-10  RCSB  
EBI  "Modify aromatic_flag"  2011-06-04  RCSB  
EBI  "Modify descriptor"     2011-06-04  RCSB  
EBI  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EBI
_pdbx_chem_comp_synonyms.name        BMS-754807
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
