data_5VH # _chem_comp.id 5VH _chem_comp.name "~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-[[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 5VH _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 5F4U _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 5VH CAA C1 C 0 1 Y N N -12.003 -54.179 17.930 4.548 1.536 0.077 CAA 5VH 1 5VH CAB C2 C 0 1 Y N N -11.642 -52.846 17.770 5.862 1.518 0.507 CAB 5VH 2 5VH FAC F1 F 0 1 N N N -11.938 -51.939 18.740 6.305 2.465 1.363 FAC 5VH 3 5VH CAD C3 C 0 1 Y N N -10.977 -52.440 16.618 6.725 0.529 0.061 CAD 5VH 4 5VH CLAE CL1 CL 0 0 N N N -10.529 -50.785 16.420 8.374 0.509 0.602 CLAE 5VH 5 5VH CAF C4 C 0 1 Y N N -10.674 -53.365 15.627 6.273 -0.442 -0.815 CAF 5VH 6 5VH CAG C5 C 0 1 Y N N -11.035 -54.698 15.787 4.961 -0.429 -1.247 CAG 5VH 7 5VH CAH C6 C 0 1 Y N N -11.699 -55.104 16.939 4.092 0.558 -0.798 CAH 5VH 8 5VH NAI N1 N 0 1 N N N -12.047 -56.391 17.093 2.765 0.573 -1.235 NAI 5VH 9 5VH CAJ C7 C 0 1 N N N -13.315 -56.682 17.528 1.785 0.968 -0.398 CAJ 5VH 10 5VH OAK O1 O 0 1 N N N -14.143 -55.809 17.810 2.062 1.391 0.705 OAK 5VH 11 5VH CAL C8 C 0 1 N N N -13.822 -58.153 17.703 0.357 0.886 -0.829 CAL 5VH 12 5VH OAM O2 O 0 1 N N N -13.018 -59.037 17.412 0.079 0.463 -1.932 OAM 5VH 13 5VH NAN N2 N 0 1 N N N -15.059 -58.507 18.141 -0.623 1.282 0.007 NAN 5VH 14 5VH CAO C9 C 0 1 N N R -15.637 -59.845 18.331 -2.024 1.201 -0.415 CAO 5VH 15 5VH CAP C10 C 0 1 Y N N -16.718 -59.779 19.214 -2.583 -0.174 -0.120 CAP 5VH 16 5VH CAQ C11 C 0 1 Y N N -16.710 -59.729 20.546 -2.425 -1.371 -0.797 CAQ 5VH 17 5VH CAR C12 C 0 1 Y N N -17.897 -59.665 21.260 -3.042 -2.518 -0.334 CAR 5VH 18 5VH CAS C13 C 0 1 N N N -17.888 -59.613 22.650 -2.867 -3.819 -1.074 CAS 5VH 19 5VH NAT N3 N 0 1 N N N -17.872 -60.979 23.192 -1.699 -4.528 -0.546 NAT 5VH 20 5VH CAU C14 C 0 1 N N N -17.949 -62.134 22.283 -0.376 -4.300 -1.133 CAU 5VH 21 5VH CBF C15 C 0 1 N N N -17.788 -61.218 24.516 -1.844 -5.408 0.500 CBF 5VH 22 5VH NBH N4 N 0 1 N N N -17.775 -62.470 25.007 -0.805 -6.039 0.970 NBH 5VH 23 5VH NBG N5 N 0 1 N N N -17.717 -60.189 25.375 -3.085 -5.623 1.051 NBG 5VH 24 5VH CAV C16 C 0 1 Y N N -19.091 -59.657 20.562 -3.818 -2.471 0.808 CAV 5VH 25 5VH CAW C17 C 0 1 Y N N -19.046 -59.712 19.177 -3.976 -1.277 1.486 CAW 5VH 26 5VH CAX C18 C 0 1 Y N N -17.881 -59.770 18.533 -3.360 -0.127 1.023 CAX 5VH 27 5VH CAY C19 C 0 1 N N N -17.639 -59.830 17.159 -3.375 1.283 1.574 CAY 5VH 28 5VH CAZ C20 C 0 1 N N R -16.231 -60.335 17.040 -2.889 2.176 0.412 CAZ 5VH 29 5VH CBA C21 C 0 1 N N N -16.032 -61.378 16.750 -4.072 2.686 -0.414 CBA 5VH 30 5VH NBB N6 N 0 1 N N N -14.521 -61.529 16.147 -4.880 3.596 0.402 NBB 5VH 31 5VH CBC C22 C 0 1 N N N -13.374 -62.424 16.153 -6.004 4.183 -0.131 CBC 5VH 32 5VH NBE N7 N 0 1 N N N -13.213 -62.794 17.239 -6.762 5.037 0.635 NBE 5VH 33 5VH NBD N8 N 0 1 N N N -11.929 -62.628 15.777 -6.350 3.929 -1.361 NBD 5VH 34 5VH H1 H1 H 0 1 N N N -12.519 -54.495 18.824 3.875 2.306 0.424 H1 5VH 35 5VH H2 H2 H 0 1 N N N -10.158 -53.049 14.732 6.948 -1.209 -1.165 H2 5VH 36 5VH H3 H3 H 0 1 N N N -10.800 -55.418 15.017 4.610 -1.187 -1.931 H3 5VH 37 5VH H4 H4 H 0 1 N N N -11.395 -57.123 16.895 2.549 0.298 -2.140 H4 5VH 38 5VH H5 H5 H 0 1 N N N -15.665 -57.745 18.367 -0.401 1.620 0.889 H5 5VH 39 5VH H6 H6 H 0 1 N N N -14.869 -60.549 18.683 -2.111 1.424 -1.478 H6 5VH 40 5VH H7 H7 H 0 1 N N N -15.768 -59.738 21.075 -1.819 -1.409 -1.689 H7 5VH 41 5VH H8 H8 H 0 1 N N N -16.992 -59.073 22.991 -3.757 -4.435 -0.941 H8 5VH 42 5VH H9 H9 H 0 1 N N N -18.789 -59.089 23.003 -2.720 -3.617 -2.135 H9 5VH 43 5VH H10 H10 H 0 1 N N N -17.924 -63.065 22.869 0.115 -3.478 -0.612 H10 5VH 44 5VH H11 H11 H 0 1 N N N -18.886 -62.087 21.709 0.226 -5.203 -1.035 H11 5VH 45 5VH H12 H12 H 0 1 N N N -17.094 -62.113 21.591 -0.485 -4.048 -2.188 H12 5VH 46 5VH H13 H13 H 0 1 N N N -17.711 -62.480 26.005 -0.907 -6.660 1.708 H13 5VH 47 5VH H14 H14 H 0 1 N N N -17.656 -60.362 26.358 -3.859 -5.153 0.701 H14 5VH 48 5VH H15 H15 H 0 1 N N N -17.725 -59.250 25.032 -3.188 -6.244 1.789 H15 5VH 49 5VH H16 H16 H 0 1 N N N -20.036 -59.609 21.083 -4.301 -3.366 1.171 H16 5VH 50 5VH H17 H17 H 0 1 N N N -19.967 -59.708 18.613 -4.583 -1.241 2.378 H17 5VH 51 5VH H18 H18 H 0 1 N N N -17.733 -58.832 16.705 -4.386 1.563 1.868 H18 5VH 52 5VH H19 H19 H 0 1 N N N -18.341 -60.522 16.672 -2.698 1.365 2.424 H19 5VH 53 5VH H20 H20 H 0 1 N N N -15.784 -59.672 16.285 -2.289 3.005 0.785 H20 5VH 54 5VH H21 H21 H 0 1 N N N -16.759 -61.685 15.984 -3.702 3.216 -1.291 H21 5VH 55 5VH H22 H22 H 0 1 N N N -16.135 -62.025 17.634 -4.685 1.842 -0.731 H22 5VH 56 5VH H23 H23 H 0 1 N N N -14.313 -60.733 15.579 -4.622 3.785 1.318 H23 5VH 57 5VH H24 H24 H 0 1 N N N -13.822 -62.483 17.969 -6.504 5.226 1.551 H24 5VH 58 5VH H25 H25 H 0 1 N N N -12.465 -63.424 17.447 -7.554 5.451 0.259 H25 5VH 59 5VH H26 H26 H 0 1 N N N -11.390 -62.983 16.541 -7.143 4.343 -1.737 H26 5VH 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 5VH CAF CAG DOUB Y N 1 5VH CAF CAD SING Y N 2 5VH NBD CBC DOUB N N 3 5VH CAG CAH SING Y N 4 5VH NBB CBC SING N N 5 5VH NBB CBA SING N N 6 5VH CBC NBE SING N N 7 5VH CLAE CAD SING N N 8 5VH CAD CAB DOUB Y N 9 5VH CBA CAZ SING N N 10 5VH CAH NAI SING N N 11 5VH CAH CAA DOUB Y N 12 5VH CAZ CAY SING N N 13 5VH CAZ CAO SING N N 14 5VH NAI CAJ SING N N 15 5VH CAY CAX SING N N 16 5VH OAM CAL DOUB N N 17 5VH CAJ CAL SING N N 18 5VH CAJ OAK DOUB N N 19 5VH CAL NAN SING N N 20 5VH CAB CAA SING Y N 21 5VH CAB FAC SING N N 22 5VH NAN CAO SING N N 23 5VH CAO CAP SING N N 24 5VH CAX CAW DOUB Y N 25 5VH CAX CAP SING Y N 26 5VH CAW CAV SING Y N 27 5VH CAP CAQ DOUB Y N 28 5VH CAQ CAR SING Y N 29 5VH CAV CAR DOUB Y N 30 5VH CAR CAS SING N N 31 5VH CAU NAT SING N N 32 5VH CAS NAT SING N N 33 5VH NAT CBF SING N N 34 5VH CBF NBH DOUB N N 35 5VH CBF NBG SING N N 36 5VH CAA H1 SING N N 37 5VH CAF H2 SING N N 38 5VH CAG H3 SING N N 39 5VH NAI H4 SING N N 40 5VH NAN H5 SING N N 41 5VH CAO H6 SING N N 42 5VH CAQ H7 SING N N 43 5VH CAS H8 SING N N 44 5VH CAS H9 SING N N 45 5VH CAU H10 SING N N 46 5VH CAU H11 SING N N 47 5VH CAU H12 SING N N 48 5VH NBH H13 SING N N 49 5VH NBG H14 SING N N 50 5VH NBG H15 SING N N 51 5VH CAV H16 SING N N 52 5VH CAW H17 SING N N 53 5VH CAY H18 SING N N 54 5VH CAY H19 SING N N 55 5VH CAZ H20 SING N N 56 5VH CBA H21 SING N N 57 5VH CBA H22 SING N N 58 5VH NBB H23 SING N N 59 5VH NBE H24 SING N N 60 5VH NBE H25 SING N N 61 5VH NBD 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 5VH InChI InChI 1.03 "InChI=1S/C22H26ClFN8O2/c1-32(22(27)28)10-11-2-3-12-7-13(9-29-21(25)26)18(15(12)6-11)31-20(34)19(33)30-14-4-5-16(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" 5VH InChIKey InChI 1.03 SEZMROBQXWBHMW-FZKQIMNGSA-N 5VH SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccc2C[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1)C(N)=N" 5VH SMILES CACTVS 3.385 "CN(Cc1ccc2C[CH](CNC(N)=N)[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1)C(N)=N" 5VH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(/N)\N(C)Cc1ccc2c(c1)[C@@H]([C@H](C2)CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl" 5VH SMILES "OpenEye OEToolkits" 2.0.4 "CN(Cc1ccc2c(c1)C(C(C2)CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)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 5VH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-[[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 5VH "Create component" 2015-12-09 RCSB 5VH "Initial release" 2016-03-30 RCSB #