data_5VF
# 
_chem_comp.id                                    5VF 
_chem_comp.name                                  "~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 Cl F N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-09 
_chem_comp.pdbx_modified_date                    2016-03-25 
_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                        488.946 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5VF 
_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        5F4R 
_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 
5VF CAA  C1  C  0 1 Y N N -11.517 -53.441 18.098 4.906  1.067  0.253  CAA  5VF 1  
5VF CAB  C2  C  0 1 Y N N -10.991 -52.171 17.824 6.187  0.821  0.712  CAB  5VF 2  
5VF FAC  F1  F  0 1 N N N -11.345 -51.116 18.605 6.664  1.498  1.780  FAC  5VF 3  
5VF CAD  C3  C  0 1 Y N N -10.096 -52.002 16.746 6.983  -0.120 0.078  CAD  5VF 4  
5VF CLAE CL1 CL 0 0 N N N -9.439  -50.475 16.383 8.590  -0.428 0.656  CLAE 5VF 5  
5VF CAF  C4  C  0 1 Y N N -9.725  -53.087 15.942 6.497  -0.815 -1.015 CAF  5VF 6  
5VF CAG  C5  C  0 1 Y N N -10.254 -54.354 16.215 5.219  -0.573 -1.478 CAG  5VF 7  
5VF CAH  C6  C  0 1 Y N N -11.146 -54.528 17.286 4.416  0.366  -0.841 CAH  5VF 8  
5VF NAI  N1  N  0 1 N N N -11.671 -55.889 17.527 3.122  0.613  -1.308 NAI  5VF 9  
5VF CAJ  C7  C  0 1 N N N -12.996 -56.162 17.938 2.135  0.902  -0.437 CAJ  5VF 10 
5VF OAK  O1  O  0 1 N N N -13.789 -55.309 18.130 2.386  1.031  0.744  OAK  5VF 11 
5VF CAL  C8  C  0 1 N N N -13.333 -57.601 18.120 0.733  1.063  -0.924 CAL  5VF 12 
5VF OAM  O2  O  0 1 N N N -12.462 -58.462 17.904 0.482  0.934  -2.104 OAM  5VF 13 
5VF NAN  N2  N  0 1 N N N -14.664 -58.035 18.545 -0.254 1.352  -0.053 NAN  5VF 14 
5VF CAO  C9  C  0 1 N N R -14.866 -59.416 18.677 -1.630 1.510  -0.531 CAO  5VF 15 
5VF CAP  C10 C  0 1 Y N N -15.860 -59.666 19.763 -2.325 0.167  -0.584 CAP  5VF 16 
5VF CAQ  C11 C  0 1 Y N N -15.703 -59.671 21.173 -2.236 -0.854 -1.516 CAQ  5VF 17 
5VF CAR  C12 C  0 1 Y N N -16.816 -59.933 21.981 -2.977 -2.008 -1.355 CAR  5VF 18 
5VF CAS  C13 C  0 1 Y N N -18.073 -60.186 21.392 -3.810 -2.147 -0.261 CAS  5VF 19 
5VF CAT  C14 C  0 1 N N N -19.308 -60.476 22.288 -4.619 -3.406 -0.083 CAT  5VF 20 
5VF NAU  N3  N  0 1 N N N -18.940 -61.334 23.354 -3.845 -4.378 0.692  NAU  5VF 21 
5VF CBE  C15 C  0 1 N N N -17.648 -61.867 23.453 -3.947 -4.399 2.153  CBE  5VF 22 
5VF CBF  C16 C  0 1 N N N -19.884 -61.625 24.280 -3.022 -5.272 0.048  CBF  5VF 23 
5VF NBH  N4  N  0 1 N N N -21.049 -61.125 24.169 -2.931 -5.254 -1.252 NBH  5VF 24 
5VF NBG  N5  N  0 1 N N N -19.600 -62.399 25.267 -2.295 -6.185 0.775  NBG  5VF 25 
5VF CAV  C17 C  0 1 Y N N -18.225 -60.178 19.995 -3.900 -1.130 0.670  CAV  5VF 26 
5VF CAW  C18 C  0 1 Y N N -17.110 -59.915 19.174 -3.158 0.029  0.511  CAW  5VF 27 
5VF CAX  C19 C  0 1 N N N -16.963 -59.848 17.646 -3.080 1.270  1.374  CAX  5VF 28 
5VF CAY  C20 C  0 1 N N R -15.493 -59.942 17.410 -2.451 2.351  0.470  CAY  5VF 29 
5VF CAZ  C21 C  0 1 N N N -15.087 -61.379 17.187 -3.535 3.152  -0.254 CAZ  5VF 30 
5VF NBA  N6  N  0 1 N N N -14.216 -61.485 16.054 -4.304 3.927  0.723  NBA  5VF 31 
5VF CBB  C22 C  0 1 N N N -12.851 -61.998 16.172 -5.339 4.729  0.303  CBB  5VF 32 
5VF NBD  N7  N  0 1 N N N -12.110 -62.069 15.123 -6.023 5.419  1.173  NBD  5VF 33 
5VF NBC  N8  N  0 1 N N N -12.372 -62.385 17.352 -5.652 4.804  -1.033 NBC  5VF 34 
5VF H1   H1  H  0 1 N N N -12.199 -53.583 18.923 4.286  1.801  0.747  H1   5VF 35 
5VF H2   H2  H  0 1 N N N -9.038  -52.948 15.120 7.120  -1.545 -1.511 H2   5VF 36 
5VF H3   H3  H  0 1 N N N -9.976  -55.198 15.602 4.841  -1.116 -2.331 H3   5VF 37 
5VF H4   H4  H  0 1 N N N -11.052 -56.663 17.391 2.934  0.576  -2.259 H4   5VF 38 
5VF H5   H5  H  0 1 N N N -15.394 -57.378 18.732 -0.054 1.456  0.891  H5   5VF 39 
5VF H6   H6  H  0 1 N N N -13.927 -59.949 18.886 -1.636 1.979  -1.515 H6   5VF 40 
5VF H7   H7  H  0 1 N N N -14.738 -59.475 21.617 -1.586 -0.746 -2.371 H7   5VF 41 
5VF H8   H8  H  0 1 N N N -16.712 -59.941 23.056 -2.906 -2.802 -2.084 H8   5VF 42 
5VF H9   H9  H  0 1 N N N -19.692 -59.530 22.697 -5.543 -3.172 0.446  H9   5VF 43 
5VF H10  H10 H  0 1 N N N -20.091 -60.959 21.685 -4.856 -3.826 -1.060 H10  5VF 44 
5VF H11  H11 H  0 1 N N N -17.580 -62.501 24.349 -4.749 -5.073 2.452  H11  5VF 45 
5VF H12  H12 H  0 1 N N N -17.431 -62.471 22.559 -3.004 -4.744 2.579  H12  5VF 46 
5VF H13  H13 H  0 1 N N N -16.918 -61.047 23.528 -4.163 -3.394 2.517  H13  5VF 47 
5VF H14  H14 H  0 1 N N N -21.652 -61.411 24.914 -2.351 -5.884 -1.707 H14  5VF 48 
5VF H15  H15 H  0 1 N N N -20.296 -62.611 25.953 -2.363 -6.198 1.743  H15  5VF 49 
5VF H16  H16 H  0 1 N N N -18.683 -62.789 25.349 -1.715 -6.815 0.321  H16  5VF 50 
5VF H17  H17 H  0 1 N N N -19.191 -60.372 19.553 -4.551 -1.239 1.525  H17  5VF 51 
5VF H18  H18 H  0 1 N N N -17.360 -58.898 17.258 -4.077 1.574  1.690  H18  5VF 52 
5VF H19  H19 H  0 1 N N N -17.489 -60.687 17.167 -2.447 1.086  2.243  H19  5VF 53 
5VF H20  H20 H  0 1 N N N -15.198 -59.323 16.550 -1.802 3.010  1.047  H20  5VF 54 
5VF H21  H21 H  0 1 N N N -15.987 -61.986 17.010 -3.070 3.830  -0.970 H21  5VF 55 
5VF H22  H22 H  0 1 N N N -14.565 -61.750 18.081 -4.201 2.469  -0.781 H22  5VF 56 
5VF H23  H23 H  0 1 N N N -14.551 -61.200 15.156 -4.083 3.874  1.666  H23  5VF 57 
5VF H24  H24 H  0 1 N N N -11.201 -62.430 15.330 -6.753 5.984  0.876  H24  5VF 58 
5VF H25  H25 H  0 1 N N N -12.947 -62.327 18.168 -5.143 4.291  -1.680 H25  5VF 59 
5VF H26  H26 H  0 1 N N N -11.438 -62.734 17.422 -6.382 5.370  -1.329 H26  5VF 60 
# 
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 
5VF NBD  CBB DOUB N N 1  
5VF CAF  CAG DOUB Y N 2  
5VF CAF  CAD SING Y N 3  
5VF NBA  CBB SING N N 4  
5VF NBA  CAZ SING N N 5  
5VF CBB  NBC SING N N 6  
5VF CAG  CAH SING Y N 7  
5VF CLAE CAD SING N N 8  
5VF CAD  CAB DOUB Y N 9  
5VF CAZ  CAY SING N N 10 
5VF CAH  NAI SING N N 11 
5VF CAH  CAA DOUB Y N 12 
5VF CAY  CAX SING N N 13 
5VF CAY  CAO SING N N 14 
5VF NAI  CAJ SING N N 15 
5VF CAX  CAW SING N N 16 
5VF CAB  CAA SING Y N 17 
5VF CAB  FAC SING N N 18 
5VF OAM  CAL DOUB N N 19 
5VF CAJ  CAL SING N N 20 
5VF CAJ  OAK DOUB N N 21 
5VF CAL  NAN SING N N 22 
5VF NAN  CAO SING N N 23 
5VF CAO  CAP SING N N 24 
5VF CAW  CAP DOUB Y N 25 
5VF CAW  CAV SING Y N 26 
5VF CAP  CAQ SING Y N 27 
5VF CAV  CAS DOUB Y N 28 
5VF CAQ  CAR DOUB Y N 29 
5VF CAS  CAR SING Y N 30 
5VF CAS  CAT SING N N 31 
5VF CAT  NAU SING N N 32 
5VF NAU  CBE SING N N 33 
5VF NAU  CBF SING N N 34 
5VF NBH  CBF DOUB N N 35 
5VF CBF  NBG SING N N 36 
5VF CAA  H1  SING N N 37 
5VF CAF  H2  SING N N 38 
5VF CAG  H3  SING N N 39 
5VF NAI  H4  SING N N 40 
5VF NAN  H5  SING N N 41 
5VF CAO  H6  SING N N 42 
5VF CAQ  H7  SING N N 43 
5VF CAR  H8  SING N N 44 
5VF CAT  H9  SING N N 45 
5VF CAT  H10 SING N N 46 
5VF CBE  H11 SING N N 47 
5VF CBE  H12 SING N N 48 
5VF CBE  H13 SING N N 49 
5VF NBH  H14 SING N N 50 
5VF NBG  H15 SING N N 51 
5VF NBG  H16 SING N N 52 
5VF CAV  H17 SING N N 53 
5VF CAX  H18 SING N N 54 
5VF CAX  H19 SING N N 55 
5VF CAY  H20 SING N N 56 
5VF CAZ  H21 SING N N 57 
5VF CAZ  H22 SING N N 58 
5VF NBA  H23 SING N N 59 
5VF NBD  H24 SING N N 60 
5VF NBC  H25 SING N N 61 
5VF NBC  H26 SING N N 62 
# 
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 
5VF InChI            InChI                1.03  
"InChI=1S/C22H26ClFN8O2/c1-32(22(27)28)10-11-2-4-15-12(6-11)7-13(9-29-21(25)26)18(15)31-20(34)19(33)30-14-3-5-16(23)17(24)8-14/h2-6,8,13,18H,7,9-10H2,1H3,(H3,27,28)(H,30,33)(H,31,34)(H4,25,26,29)/t13-,18-/m1/s1" 
5VF InChIKey         InChI                1.03  OYTKBBWNJUIKBM-FZKQIMNGSA-N 
5VF SMILES_CANONICAL CACTVS               3.385 "CN(Cc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)Cc2c1)C(N)=N" 
5VF SMILES           CACTVS               3.385 "CN(Cc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)Cc2c1)C(N)=N" 
5VF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(/N)\NC[C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN(C)/C(=N\[H])/N" 
5VF SMILES           "OpenEye OEToolkits" 2.0.4 "CN(Cc1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=N)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 
5VF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5VF "Create component" 2015-12-09 RCSB 
5VF "Initial release"  2016-03-30 RCSB 
# 
