data_LU7 # _chem_comp.id LU7 _chem_comp.name "N~1~-{5-[(3-{[3-(L-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H52 N10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Argiotoxin 636" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _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 636.787 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LU7 _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 6O9G _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 LU7 OAH O1 O 0 1 N N N 161.234 159.868 113.679 -10.681 2.207 -1.984 OAH LU7 1 LU7 CAD C1 C 0 1 Y N N 161.636 161.198 113.847 -11.554 2.530 -0.994 CAD LU7 2 LU7 CAE C2 C 0 1 Y N N 162.156 161.617 115.060 -11.896 3.855 -0.776 CAE LU7 3 LU7 CAF C3 C 0 1 Y N N 162.553 162.933 115.226 -12.788 4.181 0.234 CAF LU7 4 LU7 OAG O2 O 0 1 N N N 163.079 163.356 116.454 -13.126 5.480 0.449 OAG LU7 5 LU7 CAA C4 C 0 1 Y N N 162.431 163.831 114.179 -13.335 3.181 1.025 CAA LU7 6 LU7 CAB C5 C 0 1 Y N N 161.911 163.413 112.965 -12.991 1.861 0.807 CAB LU7 7 LU7 CAC C6 C 0 1 Y N N 161.513 162.096 112.799 -12.108 1.532 -0.204 CAC LU7 8 LU7 CAI C7 C 0 1 N N N 160.938 161.634 111.460 -11.735 0.091 -0.440 CAI LU7 9 LU7 CAJ C8 C 0 1 N N N 161.812 162.045 110.275 -10.456 -0.223 0.292 CAJ LU7 10 LU7 OAK O3 O 0 1 N N N 162.779 162.706 110.452 -9.901 0.638 0.941 OAK LU7 11 LU7 N N1 N 0 1 N N N 161.451 161.623 108.931 -9.928 -1.462 0.225 N LU7 12 LU7 CA C9 C 0 1 N N S 162.274 162.008 107.797 -8.631 -1.740 0.846 CA LU7 13 LU7 CB C10 C 0 1 N N N 163.657 161.374 107.931 -8.505 -3.241 1.112 CB LU7 14 LU7 CG C11 C 0 1 N N N 163.917 160.466 109.132 -9.523 -3.657 2.142 CG LU7 15 LU7 OD1 O4 O 0 1 N N N 163.589 159.328 109.096 -10.207 -2.819 2.691 OD1 LU7 16 LU7 ND2 N2 N 0 1 N N N 164.567 160.997 110.318 -9.673 -4.959 2.454 ND2 LU7 17 LU7 C C12 C 0 1 N N N 161.618 161.524 106.505 -7.526 -1.299 -0.079 C LU7 18 LU7 O O5 O 0 1 N N N 160.720 160.754 106.549 -7.796 -0.801 -1.151 O LU7 19 LU7 NAT N3 N 0 1 N N N 162.095 162.006 105.222 -6.239 -1.457 0.286 NAT LU7 20 LU7 CAU C13 C 0 1 N N N 161.467 161.542 103.998 -5.164 -1.028 -0.613 CAU LU7 21 LU7 CAV C14 C 0 1 N N N 162.178 162.120 102.776 -3.810 -1.319 0.036 CAV LU7 22 LU7 CAW C15 C 0 1 N N N 161.415 161.839 101.482 -2.688 -0.871 -0.903 CAW LU7 23 LU7 CAX C16 C 0 1 N N N 162.208 162.231 100.236 -1.333 -1.161 -0.255 CAX LU7 24 LU7 CAY C17 C 0 1 N N N 161.598 161.652 98.960 -0.211 -0.713 -1.194 CAY LU7 25 LU7 NAZ N4 N 0 1 N N N 162.068 162.377 97.792 1.089 -0.992 -0.571 NAZ LU7 26 LU7 CBA C18 C 0 1 N N N 161.754 161.612 96.597 2.193 -0.574 -1.446 CBA LU7 27 LU7 CBB C19 C 0 1 N N N 161.724 162.519 95.369 3.528 -0.880 -0.764 CBB LU7 28 LU7 CBC C20 C 0 1 N N N 162.058 161.761 94.088 4.677 -0.444 -1.676 CBC LU7 29 LU7 NBD N5 N 0 1 N N N 161.355 162.336 92.955 5.959 -0.738 -1.022 NBD LU7 30 LU7 CBE C21 C 0 1 N N N 162.110 162.079 91.742 7.088 -0.332 -1.870 CBE LU7 31 LU7 CBF C22 C 0 1 N N N 161.183 162.069 90.527 8.403 -0.653 -1.156 CBF LU7 32 LU7 CBG C23 C 0 1 N N N 161.928 162.408 89.237 9.579 -0.231 -2.040 CBG LU7 33 LU7 NBH N6 N 0 1 N N N 161.229 161.865 88.086 10.838 -0.538 -1.357 NBH LU7 34 LU7 CBI C24 C 0 1 N N N 161.611 162.281 86.748 12.014 -0.251 -1.950 CBI LU7 35 LU7 OBJ O6 O 0 1 N N N 162.490 163.061 86.600 12.029 0.262 -3.049 OBJ LU7 36 LU7 CBK C25 C 0 1 N N S 160.883 161.715 85.531 13.309 -0.567 -1.247 CBK LU7 37 LU7 NBS N7 N 0 1 N N N 159.500 162.154 85.544 14.399 -0.621 -2.231 NBS LU7 38 LU7 CBL C26 C 0 1 N N N 161.566 162.217 84.261 13.608 0.521 -0.214 CBL LU7 39 LU7 CBM C27 C 0 1 N N N 161.024 161.543 83.002 14.855 0.138 0.585 CBM LU7 40 LU7 CBN C28 C 0 1 N N N 161.531 162.214 81.727 15.154 1.226 1.618 CBN LU7 41 LU7 NBO N8 N 0 1 N N N 161.577 161.259 80.636 16.348 0.859 2.383 NBO LU7 42 LU7 CBP C29 C 0 1 N N N 161.454 161.719 79.264 16.812 1.690 3.374 CBP LU7 43 LU7 NBR N9 N 0 1 N N N 161.309 162.940 79.024 16.189 2.805 3.634 NBR LU7 44 LU7 NBQ N10 N 0 1 N N N 161.494 160.896 78.322 17.932 1.345 4.092 NBQ LU7 45 LU7 HAH1 H1 H 0 0 N N N 161.383 159.387 114.485 -9.755 2.194 -1.704 HAH1 LU7 46 LU7 HAE1 H2 H 0 0 N N N 162.252 160.917 115.877 -11.470 4.633 -1.393 HAE1 LU7 47 LU7 HAG1 H3 H 0 0 N N N 163.095 162.625 117.061 -13.897 5.775 -0.055 HAG1 LU7 48 LU7 HAA1 H4 H 0 0 N N N 162.741 164.857 114.309 -14.029 3.435 1.812 HAA1 LU7 49 LU7 HAB1 H5 H 0 0 N N N 161.816 164.113 112.148 -13.417 1.083 1.423 HAB1 LU7 50 LU7 HAI1 H6 H 0 0 N N N 159.940 162.078 111.333 -12.533 -0.555 -0.072 HAI1 LU7 51 LU7 HAI2 H7 H 0 0 N N N 160.853 160.537 111.472 -11.594 -0.078 -1.507 HAI2 LU7 52 LU7 H H8 H 0 1 N N N 160.633 161.066 108.787 -10.408 -2.169 -0.235 H LU7 53 LU7 HA H9 H 0 1 N N N 162.381 163.102 107.760 -8.555 -1.197 1.788 HA LU7 54 LU7 HB2 H10 H 0 1 N N N 163.832 160.775 107.025 -8.679 -3.790 0.186 HB2 LU7 55 LU7 HB3 H11 H 0 1 N N N 164.389 162.193 107.976 -7.503 -3.462 1.481 HB3 LU7 56 LU7 HD23 H12 H 0 0 N N N 164.737 160.402 111.104 -9.126 -5.629 2.015 HD23 LU7 57 LU7 HD22 H13 H 0 0 N N N 164.844 161.957 110.349 -10.328 -5.227 3.118 HD22 LU7 58 LU7 HAT1 H14 H 0 0 N N N 162.854 162.656 105.181 -6.023 -1.856 1.144 HAT1 LU7 59 LU7 HAU1 H15 H 0 0 N N N 160.414 161.861 103.988 -5.240 -1.571 -1.555 HAU1 LU7 60 LU7 HAU2 H16 H 0 0 N N N 161.517 160.444 103.960 -5.255 0.041 -0.803 HAU2 LU7 61 LU7 HAV1 H17 H 0 0 N N N 163.179 161.670 102.702 -3.734 -0.775 0.978 HAV1 LU7 62 LU7 HAV2 H18 H 0 0 N N N 162.273 163.209 102.903 -3.719 -2.388 0.225 HAV2 LU7 63 LU7 HAW1 H19 H 0 0 N N N 160.475 162.410 101.496 -2.764 -1.414 -1.845 HAW1 LU7 64 LU7 HAW2 H20 H 0 0 N N N 161.189 160.764 101.432 -2.778 0.199 -1.093 HAW2 LU7 65 LU7 HAX2 H21 H 0 0 N N N 163.237 161.857 100.338 -1.257 -0.618 0.687 HAX2 LU7 66 LU7 HAX1 H22 H 0 0 N N N 162.223 163.328 100.156 -1.243 -2.231 -0.065 HAX1 LU7 67 LU7 HAY2 H23 H 0 0 N N N 160.502 161.729 99.016 -0.287 -1.256 -2.135 HAY2 LU7 68 LU7 HAY1 H24 H 0 0 N N N 161.887 160.595 98.869 -0.301 0.356 -1.383 HAY1 LU7 69 LU7 H1 H25 H 0 1 N N N 163.057 162.508 97.855 1.172 -1.968 -0.326 H1 LU7 70 LU7 HBA2 H27 H 0 0 N N N 160.769 161.138 96.720 2.134 -1.116 -2.389 HBA2 LU7 71 LU7 HBA1 H28 H 0 0 N N N 162.520 160.835 96.454 2.119 0.497 -1.637 HBA1 LU7 72 LU7 HBB1 H29 H 0 0 N N N 162.459 163.326 95.506 3.587 -0.338 0.179 HBB1 LU7 73 LU7 HBB2 H30 H 0 0 N N N 160.718 162.952 95.273 3.602 -1.950 -0.573 HBB2 LU7 74 LU7 HBC1 H31 H 0 0 N N N 161.759 160.709 94.202 4.618 -0.987 -2.619 HBC1 LU7 75 LU7 HBC2 H32 H 0 0 N N N 163.142 161.817 93.907 4.604 0.626 -1.867 HBC2 LU7 76 LU7 H2 H33 H 0 1 N N N 161.260 163.323 93.087 6.025 -1.714 -0.776 H2 LU7 77 LU7 HBE2 H35 H 0 0 N N N 162.608 161.102 91.826 7.046 -0.874 -2.815 HBE2 LU7 78 LU7 HBE1 H36 H 0 0 N N N 162.867 162.866 91.613 7.031 0.739 -2.062 HBE1 LU7 79 LU7 HBF1 H37 H 0 0 N N N 160.386 162.811 90.682 8.446 -0.112 -0.212 HBF1 LU7 80 LU7 HBF2 H38 H 0 0 N N N 160.738 161.068 90.428 8.460 -1.725 -0.964 HBF2 LU7 81 LU7 HBG1 H39 H 0 0 N N N 162.940 161.979 89.281 9.536 -0.772 -2.985 HBG1 LU7 82 LU7 HBG2 H40 H 0 0 N N N 161.997 163.501 89.136 9.522 0.841 -2.232 HBG2 LU7 83 LU7 HBH1 H41 H 0 0 N N N 160.487 161.207 88.214 10.825 -0.948 -0.478 HBH1 LU7 84 LU7 HBK1 H42 H 0 0 N N N 160.933 160.617 85.558 13.224 -1.531 -0.745 HBK1 LU7 85 LU7 HBS2 H43 H 0 0 N N N 159.053 161.825 86.376 14.498 0.261 -2.710 HBS2 LU7 86 LU7 H3 H44 H 0 1 N N N 159.467 163.153 85.521 15.266 -0.895 -1.794 H3 LU7 87 LU7 HBL2 H46 H 0 0 N N N 162.644 162.012 84.335 13.780 1.469 -0.724 HBL2 LU7 88 LU7 HBL1 H47 H 0 0 N N N 161.404 163.302 84.178 12.759 0.622 0.463 HBL1 LU7 89 LU7 HBM2 H48 H 0 0 N N N 159.925 161.595 83.017 14.682 -0.810 1.095 HBM2 LU7 90 LU7 HBM1 H49 H 0 0 N N N 161.342 160.490 82.999 15.703 0.037 -0.092 HBM1 LU7 91 LU7 HBN2 H50 H 0 0 N N N 162.542 162.611 81.904 15.326 2.174 1.107 HBN2 LU7 92 LU7 HBN1 H51 H 0 0 N N N 160.855 163.039 81.458 14.305 1.327 2.295 HBN1 LU7 93 LU7 HBO1 H52 H 0 0 N N N 161.693 160.285 80.829 16.811 0.029 2.189 HBO1 LU7 94 LU7 HBR2 H53 H 0 0 N N N 161.294 163.487 79.861 15.398 3.049 3.128 HBR2 LU7 95 LU7 HBQ1 H54 H 0 0 N N N 161.611 159.922 78.514 18.396 0.516 3.899 HBQ1 LU7 96 LU7 H4 H55 H 0 1 N N N 161.409 161.213 77.377 18.260 1.932 4.792 H4 LU7 97 # # 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 LU7 NBQ CBP SING N N 1 LU7 NBR CBP DOUB N N 2 LU7 CBP NBO SING N N 3 LU7 NBO CBN SING N N 4 LU7 CBN CBM SING N N 5 LU7 CBM CBL SING N N 6 LU7 CBL CBK SING N N 7 LU7 CBK NBS SING N N 8 LU7 CBK CBI SING N N 9 LU7 OBJ CBI DOUB N N 10 LU7 CBI NBH SING N N 11 LU7 NBH CBG SING N N 12 LU7 CBG CBF SING N N 13 LU7 CBF CBE SING N N 14 LU7 CBE NBD SING N N 15 LU7 NBD CBC SING N N 16 LU7 CBC CBB SING N N 17 LU7 CBB CBA SING N N 18 LU7 CBA NAZ SING N N 19 LU7 NAZ CAY SING N N 20 LU7 CAY CAX SING N N 21 LU7 CAX CAW SING N N 22 LU7 CAW CAV SING N N 23 LU7 CAV CAU SING N N 24 LU7 CAU NAT SING N N 25 LU7 NAT C SING N N 26 LU7 C O DOUB N N 27 LU7 C CA SING N N 28 LU7 CA CB SING N N 29 LU7 CA N SING N N 30 LU7 CB CG SING N N 31 LU7 N CAJ SING N N 32 LU7 OD1 CG DOUB N N 33 LU7 CG ND2 SING N N 34 LU7 CAJ OAK DOUB N N 35 LU7 CAJ CAI SING N N 36 LU7 CAI CAC SING N N 37 LU7 CAC CAB DOUB Y N 38 LU7 CAC CAD SING Y N 39 LU7 CAB CAA SING Y N 40 LU7 OAH CAD SING N N 41 LU7 CAD CAE DOUB Y N 42 LU7 CAA CAF DOUB Y N 43 LU7 CAE CAF SING Y N 44 LU7 CAF OAG SING N N 45 LU7 OAH HAH1 SING N N 46 LU7 CAE HAE1 SING N N 47 LU7 OAG HAG1 SING N N 48 LU7 CAA HAA1 SING N N 49 LU7 CAB HAB1 SING N N 50 LU7 CAI HAI1 SING N N 51 LU7 CAI HAI2 SING N N 52 LU7 N H SING N N 53 LU7 CA HA SING N N 54 LU7 CB HB2 SING N N 55 LU7 CB HB3 SING N N 56 LU7 ND2 HD23 SING N N 57 LU7 ND2 HD22 SING N N 58 LU7 NAT HAT1 SING N N 59 LU7 CAU HAU1 SING N N 60 LU7 CAU HAU2 SING N N 61 LU7 CAV HAV1 SING N N 62 LU7 CAV HAV2 SING N N 63 LU7 CAW HAW1 SING N N 64 LU7 CAW HAW2 SING N N 65 LU7 CAX HAX2 SING N N 66 LU7 CAX HAX1 SING N N 67 LU7 CAY HAY2 SING N N 68 LU7 CAY HAY1 SING N N 69 LU7 NAZ H1 SING N N 70 LU7 CBA HBA2 SING N N 71 LU7 CBA HBA1 SING N N 72 LU7 CBB HBB1 SING N N 73 LU7 CBB HBB2 SING N N 74 LU7 CBC HBC1 SING N N 75 LU7 CBC HBC2 SING N N 76 LU7 NBD H2 SING N N 77 LU7 CBE HBE2 SING N N 78 LU7 CBE HBE1 SING N N 79 LU7 CBF HBF1 SING N N 80 LU7 CBF HBF2 SING N N 81 LU7 CBG HBG1 SING N N 82 LU7 CBG HBG2 SING N N 83 LU7 NBH HBH1 SING N N 84 LU7 CBK HBK1 SING N N 85 LU7 NBS HBS2 SING N N 86 LU7 NBS H3 SING N N 87 LU7 CBL HBL2 SING N N 88 LU7 CBL HBL1 SING N N 89 LU7 CBM HBM2 SING N N 90 LU7 CBM HBM1 SING N N 91 LU7 CBN HBN2 SING N N 92 LU7 CBN HBN1 SING N N 93 LU7 NBO HBO1 SING N N 94 LU7 NBR HBR2 SING N N 95 LU7 NBQ HBQ1 SING N N 96 LU7 NBQ H4 SING N N 97 # # 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 LU7 SMILES ACDLabs 12.01 "Oc1cc(O)ccc1CC(=O)NC(CC(N)=O)C(=O)NCCCCCNCCCNCCCNC(=O)C(N)CCCN\C(=N)N" LU7 InChI InChI 1.03 "InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1" LU7 InChIKey InChI 1.03 FTNICLJXPYLDAH-GOTSBHOMSA-N LU7 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O" LU7 SMILES CACTVS 3.385 "N[CH](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[CH](CC(N)=O)NC(=O)Cc1ccc(O)cc1O" LU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCCC[C@@H](C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)Cc1ccc(cc1O)O)N" LU7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1O)O)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCNC(=N)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 LU7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-{5-[(3-{[3-(L-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide" LU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-~{N}-[5-[3-[3-[[(2~{S})-2-azanyl-5-carbamimidamido-pentanoyl]amino]propylamino]propylamino]pentyl]-2-[2-[2,4-bis(oxidanyl)phenyl]ethanoylamino]butanediamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LU7 "Create component" 2019-03-14 RCSB LU7 "Initial release" 2019-03-20 RCSB LU7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LU7 _pdbx_chem_comp_synonyms.name "Argiotoxin 636" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##