data_61Q # _chem_comp.id 61Q _chem_comp.name "4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C52 H52 N12 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-13 _chem_comp.pdbx_modified_date 2016-10-28 _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 1021.043 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 61Q _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 5HIX _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 61Q NAB N1 N 0 1 N N N 28.691 23.966 2.437 9.718 -1.028 -3.812 NAB 61Q 1 61Q CAF C1 C 0 1 N N N 28.520 24.803 3.597 8.299 -1.380 -3.666 CAF 61Q 2 61Q CAD C2 C 0 1 N N N 27.111 25.267 3.653 7.548 -0.213 -3.022 CAD 61Q 3 61Q CAA C3 C 0 1 N N N 26.916 26.075 2.419 6.098 -0.625 -2.756 CAA 61Q 4 61Q OAW O1 O 0 1 N N N 26.501 27.335 2.900 5.367 0.499 -2.263 OAW 61Q 5 61Q CCR C4 C 0 1 Y N N 26.561 28.356 2.002 4.034 0.332 -2.072 CCR 61Q 6 61Q CCQ C5 C 0 1 Y N N 25.429 28.693 1.276 3.442 -0.905 -2.243 CCQ 61Q 7 61Q CCP C6 C 0 1 Y N N 25.494 29.751 0.378 2.063 -1.045 -2.039 CCP 61Q 8 61Q COW C7 C 0 1 N N N 24.331 30.087 -0.334 1.436 -2.374 -2.224 COW 61Q 9 61Q OAX O2 O 0 1 N N N 23.368 29.284 -0.393 0.098 -2.505 -2.140 OAX 61Q 10 61Q OBI O3 O 0 1 N N N 24.195 31.228 -0.833 2.128 -3.345 -2.452 OBI 61Q 11 61Q NBH N2 N 0 1 Y N N 26.669 30.436 0.249 1.310 -0.020 -1.685 NBH 61Q 12 61Q CCO C8 C 0 1 Y N N 27.810 30.140 0.947 1.824 1.195 -1.505 CCO 61Q 13 61Q CCS C9 C 0 1 Y N N 27.763 29.065 1.853 3.212 1.415 -1.688 CCS 61Q 14 61Q CCT C10 C 0 1 Y N N 28.904 28.732 2.582 3.744 2.698 -1.496 CCT 61Q 15 61Q CCU C11 C 0 1 Y N N 30.079 29.464 2.407 2.927 3.727 -1.135 CCU 61Q 16 61Q CCV C12 C 0 1 Y N N 30.148 30.534 1.513 1.563 3.528 -0.952 CCV 61Q 17 61Q CCN C13 C 0 1 Y N N 29.017 30.879 0.773 1.002 2.282 -1.125 CCN 61Q 18 61Q NBG N3 N 0 1 N N N 28.972 31.903 -0.120 -0.367 2.094 -0.933 NBG 61Q 19 61Q CCM C14 C 0 1 N N N 29.653 33.072 0.070 -1.208 3.145 -1.006 CCM 61Q 20 61Q OAV O4 O 0 1 N N N 30.361 33.314 1.056 -0.792 4.234 -1.351 OAV 61Q 21 61Q CCF C15 C 0 1 Y N N 29.357 34.101 -0.848 -2.640 2.973 -0.664 CCF 61Q 22 61Q CCG C16 C 0 1 Y N N 30.145 35.248 -0.952 -3.514 4.056 -0.821 CCG 61Q 23 61Q CCH C17 C 0 1 Y N N 29.753 36.241 -1.843 -4.851 3.904 -0.504 CCH 61Q 24 61Q OAU O5 O 0 1 N N N 30.487 37.363 -2.003 -5.723 4.933 -0.645 OAU 61Q 25 61Q CAH C18 C 0 1 N N N 31.574 37.068 -2.842 -5.195 6.168 -1.131 CAH 61Q 26 61Q CAK C19 C 0 1 N N N 31.847 38.326 -3.639 -6.319 7.202 -1.223 CAK 61Q 27 61Q CAL C20 C 0 1 N N N 33.115 38.987 -3.078 -5.754 8.525 -1.743 CAL 61Q 28 61Q NAE N4 N 0 1 N N N 32.807 40.279 -2.419 -6.834 9.518 -1.831 NAE 61Q 29 61Q NBF N5 N 0 1 Y N N 28.226 34.020 -1.598 -3.062 1.802 -0.226 NBF 61Q 30 61Q CCE C21 C 0 1 Y N N 27.818 34.970 -2.478 -4.338 1.594 0.095 CCE 61Q 31 61Q CCI C22 C 0 1 Y N N 28.598 36.120 -2.619 -5.283 2.643 -0.031 CCI 61Q 32 61Q CCJ C23 C 0 1 Y N N 28.205 37.113 -3.525 -6.624 2.417 0.309 CCJ 61Q 33 61Q CCK C24 C 0 1 Y N N 27.040 36.957 -4.282 -7.014 1.191 0.758 CCK 61Q 34 61Q CCL C25 C 0 1 Y N N 26.253 35.816 -4.148 -6.099 0.150 0.888 CCL 61Q 35 61Q CCD C26 C 0 1 Y N N 26.611 34.839 -3.211 -4.773 0.333 0.563 CCD 61Q 36 61Q NBE N6 N 0 1 N N N 25.966 33.667 -3.110 -3.865 -0.718 0.697 NBE 61Q 37 61Q CCC C27 C 0 1 N N N 24.668 33.409 -3.417 -4.281 -1.991 0.544 CCC 61Q 38 61Q OAR O6 O 0 1 N N N 23.770 34.231 -3.577 -5.462 -2.230 0.388 OAR 61Q 39 61Q CBV C28 C 0 1 Y N N 24.457 32.041 -3.591 -3.298 -3.099 0.564 CBV 61Q 40 61Q CBW C29 C 0 1 Y N N 23.260 31.498 -4.073 -3.725 -4.398 0.264 CBW 61Q 41 61Q CBX C30 C 0 1 Y N N 23.198 30.111 -4.258 -2.814 -5.437 0.281 CBX 61Q 42 61Q OAN O7 O 0 1 N N N 22.092 29.449 -4.699 -3.197 -6.706 -0.007 OAN 61Q 43 61Q CAM C31 C 0 1 N N N 21.313 28.937 -3.651 -4.576 -6.912 -0.324 CAM 61Q 44 61Q CAO C32 C 0 1 N N N 20.281 28.053 -4.308 -4.816 -8.394 -0.617 CAO 61Q 45 61Q CAP C33 C 0 1 N N N 19.134 28.964 -4.697 -6.291 -8.614 -0.957 CAP 61Q 46 61Q NAG N7 N 0 1 N N N 17.833 28.263 -4.594 -6.522 -10.038 -1.238 NAG 61Q 47 61Q NBD N8 N 0 1 Y N N 25.528 31.233 -3.386 -2.038 -2.838 0.861 NBD 61Q 48 61Q CBU C34 C 0 1 Y N N 25.484 29.899 -3.561 -1.115 -3.797 0.893 CBU 61Q 49 61Q CBY C35 C 0 1 Y N N 24.306 29.306 -4.009 -1.471 -5.139 0.606 CBY 61Q 50 61Q CBZ C36 C 0 1 Y N N 24.237 27.920 -4.199 -0.493 -6.142 0.642 CBZ 61Q 51 61Q CCA C37 C 0 1 Y N N 25.334 27.113 -3.943 0.795 -5.827 0.958 CCA 61Q 52 61Q CCB C38 C 0 1 Y N N 26.508 27.695 -3.496 1.160 -4.516 1.248 CCB 61Q 53 61Q CBT C39 C 0 1 Y N N 26.569 29.070 -3.265 0.231 -3.499 1.212 CBT 61Q 54 61Q NBC N9 N 0 1 N N N 27.720 29.625 -2.909 0.611 -2.188 1.499 NBC 61Q 55 61Q CBS C40 C 0 1 N N N 28.572 29.165 -1.942 1.907 -1.898 1.732 CBS 61Q 56 61Q OAJ O8 O 0 1 N N N 28.406 28.297 -1.060 2.730 -2.791 1.778 OAJ 61Q 57 61Q CBQ C41 C 0 1 Y N N 29.773 29.818 -2.108 2.327 -0.491 1.932 CBQ 61Q 58 61Q CBR C42 C 0 1 Y N N 30.884 29.647 -1.295 3.691 -0.191 2.019 CBR 61Q 59 61Q NBB N10 N 0 1 Y N N 29.821 30.603 -3.192 1.405 0.450 2.019 NBB 61Q 60 61Q CBP C43 C 0 1 Y N N 30.919 31.284 -3.539 1.729 1.731 2.199 CBP 61Q 61 61Q CBO C44 C 0 1 Y N N 30.899 32.087 -4.685 0.734 2.723 2.291 CBO 61Q 62 61Q NBA N11 N 1 1 N N N 29.741 32.103 -5.366 -0.695 2.352 2.188 NBA 61Q 63 61Q OAY O9 O 0 1 N N N 29.456 30.999 -6.395 -1.016 1.181 2.100 OAY 61Q 64 61Q OAZ O10 O -1 1 N N N 28.824 33.034 -5.032 -1.551 3.220 2.190 OAZ 61Q 65 61Q CBN C45 C 0 1 Y N N 32.038 32.812 -5.055 1.091 4.023 2.475 CBN 61Q 66 61Q CBM C46 C 0 1 Y N N 33.200 32.716 -4.279 2.431 4.393 2.575 CBM 61Q 67 61Q CBL C47 C 0 1 Y N N 33.218 31.906 -3.135 3.422 3.462 2.491 CBL 61Q 68 61Q CBK C48 C 0 1 Y N N 32.074 31.183 -2.756 3.091 2.112 2.301 CBK 61Q 69 61Q CBJ C49 C 0 1 Y N N 32.046 30.355 -1.620 4.092 1.119 2.205 CBJ 61Q 70 61Q OAC O11 O 0 1 N N N 33.198 30.291 -0.884 5.406 1.441 2.298 OAC 61Q 71 61Q CAQ C50 C 0 1 N N N 33.279 29.273 0.093 6.348 0.389 2.080 CAQ 61Q 72 61Q CAS C51 C 0 1 N N N 34.714 29.266 0.557 7.767 0.961 2.104 CAS 61Q 73 61Q CAT C52 C 0 1 N N N 34.849 28.245 1.675 8.767 -0.140 1.748 CAT 61Q 74 61Q NAI N12 N 0 1 N N N 36.248 27.757 1.723 10.116 0.435 1.655 NAI 61Q 75 61Q H1 H1 H 0 1 N N N 29.638 23.649 2.391 10.109 -0.728 -2.932 H1 61Q 76 61Q H2 H2 H 0 1 N N N 28.078 23.178 2.501 10.244 -1.797 -4.198 H2 61Q 77 61Q H4 H4 H 0 1 N N N 28.756 24.228 4.505 7.874 -1.589 -4.647 H4 61Q 78 61Q H5 H5 H 0 1 N N N 29.192 25.671 3.528 8.208 -2.264 -3.034 H5 61Q 79 61Q H6 H6 H 0 1 N N N 26.943 25.884 4.548 8.028 0.053 -2.081 H6 61Q 80 61Q H7 H7 H 0 1 N N N 26.423 24.409 3.665 7.564 0.645 -3.694 H7 61Q 81 61Q H8 H8 H 0 1 N N N 26.143 25.628 1.776 5.644 -0.975 -3.683 H8 61Q 82 61Q H9 H9 H 0 1 N N N 27.857 26.162 1.855 6.077 -1.425 -2.017 H9 61Q 83 61Q H10 H10 H 0 1 N N N 24.510 28.141 1.407 4.037 -1.758 -2.533 H10 61Q 84 61Q H11 H11 H 0 1 N N N 22.637 29.697 -0.838 -0.260 -3.401 -2.198 H11 61Q 85 61Q H12 H12 H 0 1 N N N 28.878 27.909 3.281 4.802 2.870 -1.634 H12 61Q 86 61Q H13 H13 H 0 1 N N N 30.956 29.196 2.977 3.346 4.713 -0.989 H13 61Q 87 61Q H14 H14 H 0 1 N N N 31.067 31.089 1.396 0.936 4.360 -0.666 H14 61Q 88 61Q H15 H15 H 0 1 N N N 28.420 31.797 -0.947 -0.714 1.208 -0.748 H15 61Q 89 61Q H16 H16 H 0 1 N N N 31.038 35.362 -0.355 -3.147 5.003 -1.185 H16 61Q 90 61Q H17 H17 H 0 1 N N N 31.320 36.237 -3.517 -4.425 6.528 -0.449 H17 61Q 91 61Q H18 H18 H 0 1 N N N 32.456 36.798 -2.243 -4.762 6.015 -2.120 H18 61Q 92 61Q H19 H19 H 0 1 N N N 30.996 39.017 -3.547 -7.089 6.843 -1.905 H19 61Q 93 61Q H20 H20 H 0 1 N N N 31.999 38.070 -4.698 -6.753 7.356 -0.235 H20 61Q 94 61Q H21 H21 H 0 1 N N N 33.575 38.311 -2.342 -4.984 8.885 -1.061 H21 61Q 95 61Q H22 H22 H 0 1 N N N 33.820 39.166 -3.903 -5.321 8.372 -2.732 H22 61Q 96 61Q H23 H23 H 0 1 N N N 33.651 40.683 -2.065 -7.294 9.631 -0.941 H23 61Q 97 61Q H24 H24 H 0 1 N N N 32.392 40.901 -3.083 -6.486 10.401 -2.173 H24 61Q 98 61Q H26 H26 H 0 1 N N N 28.805 38.004 -3.639 -7.347 3.213 0.215 H26 61Q 99 61Q H27 H27 H 0 1 N N N 26.747 37.729 -4.978 -8.049 1.024 1.019 H27 61Q 100 61Q H28 H28 H 0 1 N N N 25.374 35.686 -4.762 -6.433 -0.812 1.246 H28 61Q 101 61Q H29 H29 H 0 1 N N N 26.502 32.895 -2.770 -2.935 -0.533 0.901 H29 61Q 102 61Q H30 H30 H 0 1 N N N 22.412 32.128 -4.295 -4.760 -4.587 0.020 H30 61Q 103 61Q H31 H31 H 0 1 N N N 21.937 28.351 -2.960 -5.193 -6.603 0.520 H31 61Q 104 61Q H32 H32 H 0 1 N N N 20.824 29.755 -3.101 -4.838 -6.321 -1.202 H32 61Q 105 61Q H33 H33 H 0 1 N N N 19.934 27.282 -3.604 -4.199 -8.703 -1.461 H33 61Q 106 61Q H34 H34 H 0 1 N N N 20.705 27.570 -5.201 -4.553 -8.985 0.261 H34 61Q 107 61Q H35 H35 H 0 1 N N N 19.279 29.300 -5.734 -6.909 -8.306 -0.113 H35 61Q 108 61Q H36 H36 H 0 1 N N N 19.125 29.836 -4.027 -6.554 -8.023 -1.834 H36 61Q 109 61Q H37 H37 H 0 1 N N N 17.096 28.886 -4.856 -7.490 -10.209 -1.466 H37 61Q 110 61Q H38 H38 H 0 1 N N N 17.832 27.471 -5.204 -5.914 -10.364 -1.974 H38 61Q 111 61Q H40 H40 H 0 1 N N N 23.318 27.475 -4.549 -0.760 -7.165 0.420 H40 61Q 112 61Q H41 H41 H 0 1 N N N 25.274 26.045 -4.090 1.542 -6.606 0.984 H41 61Q 113 61Q H42 H42 H 0 1 N N N 27.381 27.082 -3.325 2.187 -4.291 1.496 H42 61Q 114 61Q H43 H43 H 0 1 N N N 27.990 30.458 -3.393 -0.056 -1.485 1.531 H43 61Q 115 61Q H44 H44 H 0 1 N N N 30.853 28.989 -0.439 4.426 -0.978 1.941 H44 61Q 116 61Q H45 H45 H 0 1 N N N 32.021 33.441 -5.933 0.324 4.780 2.544 H45 61Q 117 61Q H46 H46 H 0 1 N N N 34.084 33.267 -4.563 2.687 5.432 2.721 H46 61Q 118 61Q H47 H47 H 0 1 N N N 34.117 31.837 -2.541 4.456 3.762 2.569 H47 61Q 119 61Q H48 H48 H 0 1 N N N 32.605 29.494 0.934 6.245 -0.360 2.866 H48 61Q 120 61Q H49 H49 H 0 1 N N N 33.013 28.300 -0.344 6.159 -0.073 1.111 H49 61Q 121 61Q H50 H50 H 0 1 N N N 35.374 28.991 -0.279 7.844 1.771 1.378 H50 61Q 122 61Q H51 H51 H 0 1 N N N 34.989 30.264 0.929 7.987 1.345 3.100 H51 61Q 123 61Q H52 H52 H 0 1 N N N 34.590 28.715 2.635 8.753 -0.908 2.522 H52 61Q 124 61Q H53 H53 H 0 1 N N N 34.171 27.400 1.485 8.495 -0.583 0.791 H53 61Q 125 61Q H54 H54 H 0 1 N N N 36.342 27.085 2.457 10.806 -0.284 1.503 H54 61Q 126 61Q H55 H55 H 0 1 N N N 36.482 27.331 0.849 10.160 1.138 0.932 H55 61Q 127 # 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 61Q OAY NBA DOUB N N 1 61Q NBA OAZ SING N N 2 61Q NBA CBO SING N N 3 61Q CBN CBO DOUB Y N 4 61Q CBN CBM SING Y N 5 61Q OAN CBX SING N N 6 61Q OAN CAM SING N N 7 61Q CAP NAG SING N N 8 61Q CAP CAO SING N N 9 61Q CBO CBP SING Y N 10 61Q CAO CAM SING N N 11 61Q CCK CCL DOUB Y N 12 61Q CCK CCJ SING Y N 13 61Q CBM CBL DOUB Y N 14 61Q CBX CBW DOUB Y N 15 61Q CBX CBY SING Y N 16 61Q CBZ CBY DOUB Y N 17 61Q CBZ CCA SING Y N 18 61Q CCL CCD SING Y N 19 61Q CBW CBV SING Y N 20 61Q CBY CBU SING Y N 21 61Q CCA CCB DOUB Y N 22 61Q CAK CAL SING N N 23 61Q CAK CAH SING N N 24 61Q CBV CCC SING N N 25 61Q CBV NBD DOUB Y N 26 61Q OAR CCC DOUB N N 27 61Q CBU NBD SING Y N 28 61Q CBU CBT DOUB Y N 29 61Q CBP NBB DOUB Y N 30 61Q CBP CBK SING Y N 31 61Q CCJ CCI DOUB Y N 32 61Q CCB CBT SING Y N 33 61Q CCC NBE SING N N 34 61Q CBT NBC SING N N 35 61Q CCD NBE SING N N 36 61Q CCD CCE DOUB Y N 37 61Q NBB CBQ SING Y N 38 61Q CBL CBK SING Y N 39 61Q CAL NAE SING N N 40 61Q NBC CBS SING N N 41 61Q CAH OAU SING N N 42 61Q CBK CBJ DOUB Y N 43 61Q CCI CCE SING Y N 44 61Q CCI CCH SING Y N 45 61Q CCE NBF SING Y N 46 61Q CBQ CBS SING N N 47 61Q CBQ CBR DOUB Y N 48 61Q OAU CCH SING N N 49 61Q CBS OAJ DOUB N N 50 61Q CCH CCG DOUB Y N 51 61Q CBJ CBR SING Y N 52 61Q CBJ OAC SING N N 53 61Q NBF CCF DOUB Y N 54 61Q CCG CCF SING Y N 55 61Q OAC CAQ SING N N 56 61Q CCF CCM SING N N 57 61Q OBI COW DOUB N N 58 61Q OAX COW SING N N 59 61Q COW CCP SING N N 60 61Q NBG CCM SING N N 61 61Q NBG CCN SING N N 62 61Q CCM OAV DOUB N N 63 61Q CAQ CAS SING N N 64 61Q NBH CCP DOUB Y N 65 61Q NBH CCO SING Y N 66 61Q CCP CCQ SING Y N 67 61Q CAS CAT SING N N 68 61Q CCN CCO DOUB Y N 69 61Q CCN CCV SING Y N 70 61Q CCO CCS SING Y N 71 61Q CCQ CCR DOUB Y N 72 61Q CCV CCU DOUB Y N 73 61Q CAT NAI SING N N 74 61Q CCS CCR SING Y N 75 61Q CCS CCT DOUB Y N 76 61Q CCR OAW SING N N 77 61Q CCU CCT SING Y N 78 61Q CAA OAW SING N N 79 61Q CAA CAD SING N N 80 61Q NAB CAF SING N N 81 61Q CAF CAD SING N N 82 61Q NAB H1 SING N N 83 61Q NAB H2 SING N N 84 61Q CAF H4 SING N N 85 61Q CAF H5 SING N N 86 61Q CAD H6 SING N N 87 61Q CAD H7 SING N N 88 61Q CAA H8 SING N N 89 61Q CAA H9 SING N N 90 61Q CCQ H10 SING N N 91 61Q OAX H11 SING N N 92 61Q CCT H12 SING N N 93 61Q CCU H13 SING N N 94 61Q CCV H14 SING N N 95 61Q NBG H15 SING N N 96 61Q CCG H16 SING N N 97 61Q CAH H17 SING N N 98 61Q CAH H18 SING N N 99 61Q CAK H19 SING N N 100 61Q CAK H20 SING N N 101 61Q CAL H21 SING N N 102 61Q CAL H22 SING N N 103 61Q NAE H23 SING N N 104 61Q NAE H24 SING N N 105 61Q CCJ H26 SING N N 106 61Q CCK H27 SING N N 107 61Q CCL H28 SING N N 108 61Q NBE H29 SING N N 109 61Q CBW H30 SING N N 110 61Q CAM H31 SING N N 111 61Q CAM H32 SING N N 112 61Q CAO H33 SING N N 113 61Q CAO H34 SING N N 114 61Q CAP H35 SING N N 115 61Q CAP H36 SING N N 116 61Q NAG H37 SING N N 117 61Q NAG H38 SING N N 118 61Q CBZ H40 SING N N 119 61Q CCA H41 SING N N 120 61Q CCB H42 SING N N 121 61Q NBC H43 SING N N 122 61Q CBR H44 SING N N 123 61Q CBN H45 SING N N 124 61Q CBM H46 SING N N 125 61Q CBL H47 SING N N 126 61Q CAQ H48 SING N N 127 61Q CAQ H49 SING N N 128 61Q CAS H50 SING N N 129 61Q CAS H51 SING N N 130 61Q CAT H52 SING N N 131 61Q CAT H53 SING N N 132 61Q NAI H54 SING N N 133 61Q NAI H55 SING N N 134 # 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 61Q SMILES ACDLabs 12.01 "NCCCOc1cc(C(O)=O)nc2c1cccc2NC(=O)c3cc(OCCCN)c4c(n3)c(ccc4)NC(=O)c5nc6c(cccc6c(c5)OCCCN)NC(=O)c7cc(c8c(n7)c([N+]([O-])=O)ccc8)OCCCN" 61Q InChI InChI 1.03 ;InChI=1S/C52H52N12O11/c53-17-5-21-72-41-25-36(57-46-30(41)10-2-14-34(46)62-51(67)38-27-43(74-23-7-19-55)32-12-4-16-40(64(70)71)48(32)59-38)49(65)61-33-13-1-9-29-42(73-22-6-18-54)26-37(58-45(29)33)50(66)63-35-15-3-11-31-44(75-24-8-20-56)28-39(52(68)69)60-47(31)35/h1-4,9-16,25-28H,5-8,17-24,53-56H2,(H,61,65)(H,62,67)(H,63,66)(H,68,69) ; 61Q InChIKey InChI 1.03 PDPDTUNURBJNEI-UHFFFAOYSA-N 61Q SMILES_CANONICAL CACTVS 3.385 "NCCCOc1cc(nc2c(NC(=O)c3cc(OCCCN)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)c7cc(OCCCN)c8cccc(c8n7)[N+]([O-])=O)c6n5)c4n3)cccc12)C(O)=O" 61Q SMILES CACTVS 3.385 "NCCCOc1cc(nc2c(NC(=O)c3cc(OCCCN)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)c7cc(OCCCN)c8cccc(c8n7)[N+]([O-])=O)c6n5)c4n3)cccc12)C(O)=O" 61Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc(nc2c(c1)NC(=O)c3cc(c4cccc(c4n3)NC(=O)c5cc(c6cccc(c6n5)[N+](=O)[O-])OCCCN)OCCCN)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)O)OCCCN" 61Q SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc(nc2c(c1)NC(=O)c3cc(c4cccc(c4n3)NC(=O)c5cc(c6cccc(c6n5)[N+](=O)[O-])OCCCN)OCCCN)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)O)OCCCN" # 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 61Q "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid" 61Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-(3-azanylpropoxy)-8-[[4-(3-azanylpropoxy)-8-[[4-(3-azanylpropoxy)-8-[[4-(3-azanylpropoxy)-8-nitro-quinolin-2-yl]carbonylamino]quinolin-2-yl]carbonylamino]quinolin-2-yl]carbonylamino]quinoline-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 61Q "Create component" 2016-01-13 EBI 61Q "Initial release" 2016-11-02 RCSB #