data_KVI # _chem_comp.id KVI _chem_comp.name "(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H66 N10 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-08 _chem_comp.pdbx_modified_date 2013-10-11 _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 782.971 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVI _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 3DCK _chem_comp.pdbx_subcomponent_list "ACE THR ILE NLK GLN ARG NH2" _chem_comp.pdbx_processing_site PDBJ # 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 KVI C7 C7 C 0 1 N N N -4.472 -8.890 -16.625 -11.799 1.203 0.160 C ACE 1 KVI O2 O2 O 0 1 N N N -3.661 -8.312 -17.371 -11.771 2.155 0.912 O ACE 2 KVI C8 C8 C 0 1 N N N -4.005 -9.866 -15.573 -13.111 0.728 -0.407 CH3 ACE 3 KVI N10 N10 N 0 1 N N N -5.764 -8.953 -16.934 -10.654 0.574 -0.172 N THR 4 KVI C33 C33 C 0 1 N N S -6.348 -8.258 -18.098 -9.378 1.035 0.380 CA THR 5 KVI C34 C34 C 0 1 N N N -6.832 -6.824 -17.850 -8.257 0.636 -0.545 C THR 6 KVI O8 O8 O 0 1 N N N -7.159 -6.088 -18.822 -8.500 0.025 -1.564 O THR 7 KVI C35 C35 C 0 1 N N R -7.541 -9.016 -18.682 -9.156 0.400 1.754 CB THR 8 KVI O9 O9 O 0 1 N N N -8.556 -9.180 -17.681 -9.015 -1.014 1.608 OG1 THR 9 KVI C36 C36 C 0 1 N N N -7.101 -10.404 -19.221 -10.355 0.703 2.655 CG2 THR 10 KVI N8 N8 N 0 1 N N N -6.879 -6.424 -16.578 -6.984 0.956 -0.239 N ILE 11 KVI C14 C14 C 0 1 N N S -7.414 -5.107 -16.248 -5.885 0.473 -1.078 CA ILE 12 KVI C15 C15 C 0 1 N N N -6.370 -4.277 -15.492 -4.704 0.125 -0.209 C ILE 13 KVI O5 O5 O 0 1 N N N -6.093 -4.448 -14.297 -4.754 0.320 0.987 O ILE 14 KVI C16 C16 C 0 1 N N S -8.786 -5.157 -15.458 -5.483 1.566 -2.071 CB ILE 15 KVI C17 C17 C 0 1 N N N -9.859 -5.990 -16.219 -5.178 2.858 -1.311 CG1 ILE 16 KVI C18 C18 C 0 1 N N N -9.312 -3.712 -15.160 -6.630 1.810 -3.053 CG2 ILE 17 KVI C19 C19 C 0 1 N N N -10.335 -5.425 -17.573 -3.910 2.671 -0.475 CD1 ILE 18 KVI N9 N9 N 0 1 N N N -5.553 -3.402 -16.286 -3.594 -0.404 -0.760 N NLK 19 KVI C20 C20 C 0 1 N N S -4.379 -2.817 -15.582 -2.492 -0.849 0.096 CA NLK 20 KVI C21 C21 C 0 1 N N N -3.141 -2.976 -16.489 -2.760 -2.279 0.570 CB NLK 21 KVI C22 C22 C 0 1 N N N -2.782 -4.445 -16.833 -4.000 -2.296 1.465 CG NLK 22 KVI C23 C23 C 0 1 N N N -2.557 -5.386 -15.625 -4.268 -3.726 1.939 CD NLK 23 KVI C24 C24 C 0 1 N N N -1.461 -4.841 -14.719 -5.509 -3.742 2.834 CE NLK 24 KVI C25 C25 C 0 1 N N N -4.690 -1.382 -15.229 -1.203 -0.812 -0.684 CW NLK 25 KVI O6 O6 O 0 1 N N N -3.854 -0.459 -15.363 -1.228 -0.717 -1.887 OA NLK 26 KVI C26 C26 C 0 1 N N N -6.013 -1.015 -14.562 0.117 -0.892 0.039 CZ NLK 27 KVI C27 C27 C 0 1 N N R -5.924 0.299 -13.831 1.259 -0.833 -0.978 CJ NLK 28 KVI C28 C28 C 0 1 N N N -7.270 0.522 -13.120 1.258 0.532 -1.668 CL NLK 29 KVI C29 C29 C 0 1 N N N -7.355 1.726 -12.171 1.583 1.622 -0.644 CX NLK 30 KVI C30 C30 C 0 1 N N N -7.561 1.272 -10.715 1.481 2.995 -1.311 CV NLK 31 KVI C31 C31 C 0 1 N N N -8.949 0.690 -10.521 1.806 4.084 -0.287 CY NLK 32 KVI C32 C32 C 0 1 N N N -4.718 0.171 -12.907 2.574 -1.036 -0.270 C NLK 33 KVI O7 O7 O 0 1 N N N -4.432 -0.825 -12.194 2.596 -1.202 0.932 O NLK 34 KVI N6 N6 N 0 1 N N N -4.156 1.436 -12.564 3.724 -1.035 -0.971 N GLN 35 KVI C9 C9 C 0 1 N N S -3.101 1.474 -11.512 5.009 -1.129 -0.272 CA GLN 36 KVI C10 C10 C 0 1 N N N -3.162 2.881 -10.940 6.090 -0.513 -1.122 C GLN 37 KVI O3 O3 O 0 1 N N N -3.279 3.857 -11.683 5.815 -0.042 -2.205 O GLN 38 KVI C11 C11 C 0 1 N N N -1.734 1.154 -12.107 5.341 -2.599 -0.011 CB GLN 39 KVI C12 C12 C 0 1 N N N -0.556 1.287 -11.083 4.311 -3.191 0.953 CG GLN 40 KVI C13 C13 C 0 1 N N N -0.057 2.735 -10.988 4.638 -4.640 1.210 CD GLN 41 KVI O4 O4 O 0 1 N N N -0.149 3.483 -11.961 5.600 -5.148 0.675 OE1 GLN 42 KVI N7 N7 N 0 1 N N N 0.517 3.116 -9.836 3.861 -5.370 2.035 NE2 GLN 43 KVI N1 N1 N 0 1 N N N -3.075 3.097 -9.569 7.362 -0.485 -0.679 N ARG 44 KVI C1 C1 C 0 1 N N S -3.252 4.282 -8.772 8.413 0.113 -1.505 CA ARG 45 KVI C6 C6 C 0 1 N N N -1.966 4.386 -8.017 8.928 -0.911 -2.483 C ARG 46 KVI O1 O1 O 0 1 N N N -1.575 3.431 -7.344 8.463 -2.031 -2.489 O ARG 47 KVI C2 C2 C 0 1 N N N -4.411 3.973 -7.833 9.560 0.585 -0.609 CB ARG 48 KVI C3 C3 C 0 1 N N N -4.909 5.214 -7.103 9.067 1.714 0.299 CG ARG 49 KVI C4 C4 C 0 1 N N N -6.089 4.843 -6.192 10.214 2.185 1.195 CD ARG 50 KVI N2 N2 N 0 1 N N N -6.128 5.731 -5.035 9.741 3.266 2.064 NE ARG 51 KVI C5 C5 C 0 1 N N N -6.858 6.858 -5.000 10.602 3.852 2.962 CZ ARG 52 KVI N4 N4 N 0 1 N N N -6.916 7.523 -3.850 10.159 4.866 3.778 NH1 ARG 53 KVI N3 N3 N 0 1 N N N -7.515 7.324 -6.076 11.838 3.446 3.040 NH2 ARG 54 KVI N5 N5 N 0 1 N N N -1.286 5.544 -8.064 9.906 -0.583 -3.351 N NH2 55 KVI H32 H32 H 0 1 N N N -2.908 -9.946 -15.607 -13.309 1.244 -1.347 H1 ACE 56 KVI H33 H33 H 0 1 N N N -4.316 -9.511 -14.580 -13.063 -0.346 -0.586 H2 ACE 57 KVI H34 H34 H 0 1 N N N -4.450 -10.853 -15.765 -13.912 0.943 0.301 H3 ACE 58 KVI H9 H9 H 0 1 N N N -6.368 -9.496 -16.351 -10.675 -0.185 -0.776 H THR 59 KVI H61 H61 H 0 1 N N N -5.578 -8.209 -18.882 -9.396 2.121 0.480 HA THR 60 KVI H62 H62 H 0 1 N N N -7.943 -8.434 -19.524 -8.252 0.811 2.203 HB THR 61 KVI H63 H63 H 0 1 N N N -8.821 -8.328 -17.355 -9.785 -1.448 1.214 HG1 THR 62 KVI H64 H64 H 0 1 N N N -7.973 -10.930 -19.635 -11.260 0.292 2.206 HG21 THR 63 KVI H65 H65 H 0 1 N N N -6.346 -10.269 -20.009 -10.198 0.250 3.634 HG22 THR 64 KVI H66 H66 H 0 1 N N N -6.671 -10.997 -18.400 -10.463 1.782 2.766 HG23 THR 65 KVI H40 H40 H 0 1 N N N -6.548 -7.026 -15.851 -6.796 1.507 0.537 H ILE 66 KVI H41 H41 H 0 1 N N N -7.619 -4.581 -17.192 -6.208 -0.413 -1.625 HA ILE 67 KVI H12 H12 H 0 1 N N N -8.596 -5.651 -14.494 -4.595 1.249 -2.620 HB ILE 68 KVI H13 H13 H 0 1 N N N -10.739 -6.078 -15.565 -5.028 3.671 -2.021 HG12 ILE 69 KVI H14 H14 H 0 1 N N N -9.438 -6.989 -16.403 -6.014 3.099 -0.654 HG13 ILE 70 KVI H15 H15 H 0 1 N N N -10.264 -3.773 -14.612 -7.481 2.232 -2.520 HG21 ILE 71 KVI H16 H16 H 0 1 N N N -8.573 -3.171 -14.551 -6.304 2.506 -3.826 HG22 ILE 72 KVI H17 H17 H 0 1 N N N -9.469 -3.176 -16.108 -6.921 0.866 -3.513 HG23 ILE 73 KVI H42 H42 H 0 1 N N N -11.087 -6.099 -18.008 -3.534 3.645 -0.163 HD11 ILE 74 KVI H43 H43 H 0 1 N N N -10.779 -4.431 -17.419 -4.141 2.072 0.406 HD12 ILE 75 KVI H44 H44 H 0 1 N N N -9.478 -5.342 -18.257 -3.153 2.163 -1.071 HD13 ILE 76 KVI H45 H45 H 0 1 N N N -5.758 -3.200 -17.244 -3.524 -0.489 -1.724 HN NLK 77 KVI H18 H18 H 0 1 N N N -4.202 -3.379 -14.653 -2.413 -0.189 0.960 HA NLK 78 KVI H19 H19 H 0 1 N N N -2.279 -2.522 -15.977 -2.927 -2.923 -0.294 HB NLK 79 KVI H20 H20 H 0 1 N N N -3.333 -2.440 -17.430 -1.900 -2.642 1.133 HBA NLK 80 KVI H21 H21 H 0 1 N N N -3.603 -4.860 -17.436 -3.834 -1.652 2.329 HG NLK 81 KVI H22 H22 H 0 1 N N N -1.858 -4.435 -17.430 -4.860 -1.932 0.902 HGA NLK 82 KVI H46 H46 H 0 1 N N N -3.492 -5.469 -15.052 -4.435 -4.369 1.075 HD NLK 83 KVI H47 H47 H 0 1 N N N -2.262 -6.380 -15.991 -3.409 -4.089 2.502 HDA NLK 84 KVI H48 H48 H 0 1 N N N -1.316 -5.522 -13.868 -5.700 -4.761 3.172 HE NLK 85 KVI H49 H49 H 0 1 N N N -0.523 -4.759 -15.287 -5.342 -3.099 3.698 HEA NLK 86 KVI H50 H50 H 0 1 N N N -1.753 -3.847 -14.348 -6.368 -3.379 2.271 HEB NLK 87 KVI H23 H23 H 0 1 N N N -6.793 -0.941 -15.334 0.204 -0.055 0.731 HZ NLK 88 KVI H24 H24 H 0 1 N N N -6.281 -1.804 -13.844 0.172 -1.829 0.593 HZA NLK 89 KVI H51 H51 H 0 1 N N N -5.752 1.114 -14.550 1.123 -1.617 -1.723 HJ NLK 90 KVI H52 H52 H 0 1 N N N -8.039 0.653 -13.895 2.009 0.541 -2.458 HL NLK 91 KVI H53 H53 H 0 1 N N N -7.491 -0.382 -12.533 0.275 0.721 -2.099 HLA NLK 92 KVI H54 H54 H 0 1 N N N -6.421 2.303 -12.238 0.875 1.566 0.183 HX NLK 93 KVI H55 H55 H 0 1 N N N -8.201 2.361 -12.472 2.595 1.475 -0.266 HXA NLK 94 KVI H56 H56 H 0 1 N N N -6.811 0.506 -10.467 2.190 3.051 -2.138 HV NLK 95 KVI H57 H57 H 0 1 N N N -7.436 2.137 -10.047 0.470 3.142 -1.689 HVA NLK 96 KVI H58 H58 H 0 1 N N N -9.072 0.374 -9.475 1.734 5.063 -0.762 HY NLK 97 KVI H59 H59 H 0 1 N N N -9.704 1.453 -10.764 1.098 4.029 0.540 HYA NLK 98 KVI H60 H60 H 0 1 N N N -9.078 -0.178 -11.184 2.818 3.938 0.091 HYB NLK 99 KVI H35 H35 H 0 1 N N N -4.461 2.274 -13.017 3.703 -0.972 -1.939 H GLN 100 KVI H8 H8 H 0 1 N N N -3.335 0.746 -10.721 4.945 -0.596 0.677 HA GLN 101 KVI H10 H10 H 0 1 N N N -1.752 0.121 -12.483 5.317 -3.150 -0.951 HB2 GLN 102 KVI H11 H11 H 0 1 N N N -1.548 1.845 -12.942 6.335 -2.674 0.429 HB3 GLN 103 KVI H36 H36 H 0 1 N N N -0.905 0.963 -10.092 4.335 -2.641 1.894 HG2 GLN 104 KVI H37 H37 H 0 1 N N N 0.275 0.643 -11.407 3.316 -3.116 0.513 HG3 GLN 105 KVI H38 H38 H 0 1 N N N 0.890 4.039 -9.745 3.092 -4.963 2.463 HE21 GLN 106 KVI H39 H39 H 0 1 N N N 0.571 2.477 -9.069 4.072 -6.302 2.201 HE22 GLN 107 KVI H25 H25 H 0 1 N N N -2.848 2.279 -9.040 7.582 -0.862 0.188 H ARG 108 KVI H1 H1 H 0 1 N N N -3.449 5.180 -9.377 8.005 0.964 -2.052 HA ARG 109 KVI H2 H2 H 0 1 N N N -5.240 3.552 -8.421 9.909 -0.247 0.002 HB2 ARG 110 KVI H3 H3 H 0 1 N N N -4.077 3.235 -7.089 10.379 0.949 -1.229 HB3 ARG 111 KVI H4 H4 H 0 1 N N N -4.094 5.631 -6.493 8.718 2.546 -0.313 HG2 ARG 112 KVI H5 H5 H 0 1 N N N -5.237 5.963 -7.838 8.247 1.349 0.919 HG3 ARG 113 KVI H6 H6 H 0 1 N N N -7.028 4.939 -6.756 10.563 1.353 1.806 HD2 ARG 114 KVI H7 H7 H 0 1 N N N -5.972 3.804 -5.850 11.033 2.550 0.575 HD3 ARG 115 KVI H26 H26 H 0 1 N N N -5.586 5.489 -4.230 8.821 3.568 2.006 HE ARG 116 KVI H28 H28 H 0 1 N N N -6.426 7.180 -3.049 9.239 5.168 3.720 HH11 ARG 117 KVI H29 H29 H 0 1 N N N -7.450 8.366 -3.786 10.766 5.279 4.411 HH12 ARG 118 KVI H27 H27 H 0 1 N N N -8.005 8.173 -5.877 12.446 3.859 3.673 HH21 ARG 119 KVI H30 H30 H 0 1 N N N -0.438 5.647 -7.544 10.278 0.313 -3.346 HN1 NH2 120 KVI H31 H31 H 0 1 N N N -1.628 6.302 -8.619 10.237 -1.242 -3.980 HN2 NH2 121 # 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 KVI C36 C35 SING N N 1 KVI O8 C34 DOUB N N 2 KVI C35 C33 SING N N 3 KVI C35 O9 SING N N 4 KVI C33 C34 SING N N 5 KVI C33 N10 SING N N 6 KVI C34 N8 SING N N 7 KVI C19 C17 SING N N 8 KVI O2 C7 DOUB N N 9 KVI N10 C7 SING N N 10 KVI C22 C21 SING N N 11 KVI C22 C23 SING N N 12 KVI C7 C8 SING N N 13 KVI N8 C14 SING N N 14 KVI C21 C20 SING N N 15 KVI N9 C20 SING N N 16 KVI N9 C15 SING N N 17 KVI C14 C15 SING N N 18 KVI C14 C16 SING N N 19 KVI C17 C16 SING N N 20 KVI C23 C24 SING N N 21 KVI C20 C25 SING N N 22 KVI C15 O5 DOUB N N 23 KVI C16 C18 SING N N 24 KVI O6 C25 DOUB N N 25 KVI C25 C26 SING N N 26 KVI C26 C27 SING N N 27 KVI C27 C28 SING N N 28 KVI C27 C32 SING N N 29 KVI C28 C29 SING N N 30 KVI C32 N6 SING N N 31 KVI C32 O7 DOUB N N 32 KVI N6 C9 SING N N 33 KVI C29 C30 SING N N 34 KVI C11 C9 SING N N 35 KVI C11 C12 SING N N 36 KVI O4 C13 DOUB N N 37 KVI O3 C10 DOUB N N 38 KVI C9 C10 SING N N 39 KVI C12 C13 SING N N 40 KVI C13 N7 SING N N 41 KVI C10 N1 SING N N 42 KVI C30 C31 SING N N 43 KVI N1 C1 SING N N 44 KVI C1 C6 SING N N 45 KVI C1 C2 SING N N 46 KVI N5 C6 SING N N 47 KVI C6 O1 DOUB N N 48 KVI C2 C3 SING N N 49 KVI C3 C4 SING N N 50 KVI C4 N2 SING N N 51 KVI N3 C5 DOUB N N 52 KVI N2 C5 SING N N 53 KVI C5 N4 SING N N 54 KVI C1 H1 SING N N 55 KVI C2 H2 SING N N 56 KVI C2 H3 SING N N 57 KVI C3 H4 SING N N 58 KVI C3 H5 SING N N 59 KVI C4 H6 SING N N 60 KVI C4 H7 SING N N 61 KVI C9 H8 SING N N 62 KVI N10 H9 SING N N 63 KVI C11 H10 SING N N 64 KVI C11 H11 SING N N 65 KVI C16 H12 SING N N 66 KVI C17 H13 SING N N 67 KVI C17 H14 SING N N 68 KVI C18 H15 SING N N 69 KVI C18 H16 SING N N 70 KVI C18 H17 SING N N 71 KVI C20 H18 SING N N 72 KVI C21 H19 SING N N 73 KVI C21 H20 SING N N 74 KVI C22 H21 SING N N 75 KVI C22 H22 SING N N 76 KVI C26 H23 SING N N 77 KVI C26 H24 SING N N 78 KVI N1 H25 SING N N 79 KVI N2 H26 SING N N 80 KVI N3 H27 SING N N 81 KVI N4 H28 SING N N 82 KVI N4 H29 SING N N 83 KVI N5 H30 SING N N 84 KVI N5 H31 SING N N 85 KVI C8 H32 SING N N 86 KVI C8 H33 SING N N 87 KVI C8 H34 SING N N 88 KVI N6 H35 SING N N 89 KVI C12 H36 SING N N 90 KVI C12 H37 SING N N 91 KVI N7 H38 SING N N 92 KVI N7 H39 SING N N 93 KVI N8 H40 SING N N 94 KVI C14 H41 SING N N 95 KVI C19 H42 SING N N 96 KVI C19 H43 SING N N 97 KVI C19 H44 SING N N 98 KVI N9 H45 SING N N 99 KVI C23 H46 SING N N 100 KVI C23 H47 SING N N 101 KVI C24 H48 SING N N 102 KVI C24 H49 SING N N 103 KVI C24 H50 SING N N 104 KVI C27 H51 SING N N 105 KVI C28 H52 SING N N 106 KVI C28 H53 SING N N 107 KVI C29 H54 SING N N 108 KVI C29 H55 SING N N 109 KVI C30 H56 SING N N 110 KVI C30 H57 SING N N 111 KVI C31 H58 SING N N 112 KVI C31 H59 SING N N 113 KVI C31 H60 SING N N 114 KVI C33 H61 SING N N 115 KVI C35 H62 SING N N 116 KVI O9 H63 SING N N 117 KVI C36 H64 SING N N 118 KVI C36 H65 SING N N 119 KVI C36 H66 SING N N 120 # 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 KVI SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[N@H])N)CCC(=O)N)CCCC)CCCC)C(C)CC)C(NC(=O)C)C(O)C" KVI InChI InChI 1.03 ;InChI=1S/C36H66N10O9/c1-7-10-13-23(32(52)45-26(16-17-28(37)50)33(53)44-25(31(38)51)15-12-18-41-36(39)40)19-27(49)24(14-11-8-2)43-34(54)29(20(4)9-3)46-35(55)30(21(5)47)42-22(6)48/h20-21,23-26,29-30,47H,7-19H2,1-6H3,(H2,37,50)(H2,38,51)(H,42,48)(H,43,54)(H,44,53)(H,45,52)(H,46,55)(H4,39,40,41)/t20-,21+,23+,24-,25-,26-,29-,30-/m0/s1 ; KVI InChIKey InChI 1.03 ARYLRJRVHGPIHO-XPRREXDTSA-N KVI SMILES_CANONICAL CACTVS 3.385 "CCCC[C@H](CC(=O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O" KVI SMILES CACTVS 3.385 "CCCC[CH](CC(=O)[CH](CCCC)NC(=O)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)[CH](C)CC)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O" KVI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/N)\NCCC[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCC)CC(=O)[C@H](CCCC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C" KVI SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC(CC(=O)C(CCCC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)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 KVI "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (non-preferred name)" KVI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2R,5S)-5-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-2-butyl-4-oxidanylidene-nonanoyl]amino]-N-[(2S)-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]pentanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KVI "Create component" 2013-10-08 PDBJ KVI "Initial release" 2013-10-16 RCSB #