data_TT # _chem_comp.id TT _chem_comp.name "[(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-15A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9,12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYDROGEN PHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C21 H29 N4 O13 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 576.448 _chem_comp.one_letter_code N _chem_comp.three_letter_code TT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 TT P P P 0 1 N N N 99.230 56.672 -16.708 -3.588 -2.215 -3.167 P TT 1 TT O1P O1P O 0 1 N N N 99.822 55.691 -17.682 -4.127 -1.744 -1.717 O1P TT 2 TT O2P O2P O 0 1 N N N 98.169 56.225 -15.751 -4.537 -1.991 -4.308 O2P TT 3 TT "O5'" O5* O 0 1 N N N 100.376 57.597 -16.078 -2.160 -1.466 -3.308 "O5'" TT 4 TT "C5'" C5* C 0 1 N N N 100.057 58.646 -15.174 -1.207 -1.627 -2.273 "C5'" TT 5 TT "C4'" C4* C 0 1 N N R 100.810 58.436 -13.879 0.041 -0.833 -2.635 "C4'" TT 6 TT "O4'" O4* O 0 1 N N N 100.100 59.118 -12.789 -0.302 0.568 -2.746 "O4'" TT 7 TT "C3'" C3* C 0 1 N N S 100.876 56.954 -13.474 1.136 -0.930 -1.571 "C3'" TT 8 TT "O3'" O3* O 0 1 N N N 102.070 56.685 -12.721 2.372 -0.827 -2.281 "O3'" TT 9 TT "C2'" C2* C 0 1 N N N 99.623 56.806 -12.637 0.817 0.260 -0.684 "C2'" TT 10 TT "C1'" C1* C 0 1 N N R 99.531 58.150 -11.904 0.360 1.297 -1.694 "C1'" TT 11 TT N1 N1 N 0 1 N N N 98.146 58.564 -11.488 -0.493 2.351 -1.114 N1 TT 12 TT C2 C2 C 0 1 N N N 97.969 59.771 -10.820 -1.864 2.091 -0.915 C2 TT 13 TT O2 O2 O 0 1 N N N 98.895 60.518 -10.531 -2.455 1.095 -1.342 O2 TT 14 TT N3 N3 N 0 1 N N N 96.655 60.066 -10.491 -2.586 3.038 -0.184 N3 TT 15 TT C4 C4 C 0 1 N N N 95.522 59.307 -10.766 -2.188 4.273 0.310 C4 TT 16 TT O4 O4 O 0 1 N N N 94.371 59.743 -10.475 -2.968 5.016 0.914 O4 TT 17 TT C5 C5 C 0 1 N N R 95.808 58.012 -11.411 -0.731 4.618 0.036 C5 TT 18 TT C5A C5A C 0 1 N N N 94.954 57.980 -12.641 -0.107 5.253 1.290 C5A TT 19 TT C6 C6 C 0 1 N N R 97.061 57.700 -11.688 0.219 3.489 -0.433 C6 TT 20 TT C7 C7 C 0 1 N N N 102.170 55.431 -12.150 3.531 -0.610 -1.487 C7 TT 21 TT O5R O5R O 0 1 N N N 101.555 55.414 -10.886 3.966 0.746 -1.590 O5R TT 22 TT C5R C5R C 0 1 N N N 101.768 56.597 -10.134 4.605 1.001 -2.844 C5R TT 23 TT C4R C4R C 0 1 N N R 100.869 56.597 -8.923 4.595 2.493 -3.165 C4R TT 24 TT O4R O4R O 0 1 N N N 99.573 57.259 -8.935 3.235 2.872 -3.475 O4R TT 25 TT C3R C3R C 0 1 N N S 100.511 55.148 -8.672 5.058 3.395 -2.026 C3R TT 26 TT O3R O3R O 0 1 N N N 100.217 55.199 -7.303 5.867 4.447 -2.549 O3R TT 27 TT C2R C2R C 0 1 N N N 99.205 54.955 -9.430 3.772 3.999 -1.507 C2R TT 28 TT C1R C1R C 0 1 N N R 98.605 56.238 -8.915 2.929 4.091 -2.773 C1R TT 29 TT N1T N1T N 0 1 N N N 97.287 56.730 -9.165 1.473 4.246 -2.612 N1T TT 30 TT C2T C2T C 0 1 N N N 96.572 57.098 -8.017 0.687 4.270 -3.779 C2T TT 31 TT O2T O2T O 0 1 N N N 97.065 57.328 -6.884 1.122 4.005 -4.904 O2T TT 32 TT N3T N3T N 0 1 N N N 95.247 57.180 -8.254 -0.652 4.643 -3.616 N3T TT 33 TT C4T C4T C 0 1 N N N 94.615 56.925 -9.468 -1.286 5.211 -2.511 C4T TT 34 TT O4T O4T O 0 1 N N N 93.397 56.887 -9.520 -2.469 5.565 -2.556 O4T TT 35 TT C5M C5M C 0 1 N N N 94.798 55.627 -11.419 -0.105 6.859 -1.061 C5M TT 36 TT C6T C6T C 0 1 N N S 96.749 56.668 -10.441 0.933 4.586 -1.276 C6T TT 37 TT C5T C5T C 0 1 N N S 95.450 56.724 -10.631 -0.382 5.378 -1.279 C5T TT 38 TT OXT OXT O 0 1 N Y N 98.449 57.720 -17.627 -3.166 -3.757 -2.923 OXT TT 39 TT H1P H1P H 0 1 N N N 99.947 56.115 -18.523 -5.024 -2.020 -1.431 H1P TT 40 TT "H5'1" 1H5* H 0 0 N N N 98.958 58.745 -15.013 -1.626 -1.256 -1.337 "H5'1" TT 41 TT "H5'2" 2H5* H 0 0 N N N 100.244 59.654 -15.613 -0.960 -2.684 -2.172 "H5'2" TT 42 TT "H4'" H4* H 0 1 N N N 101.840 58.832 -14.043 0.392 -1.162 -3.619 "H4'" TT 43 TT "H3'" H3* H 0 1 N N N 100.918 56.240 -14.330 1.128 -1.883 -1.033 "H3'" TT 44 TT "H1'" H1* H 0 1 N N N 100.077 58.060 -10.936 1.231 1.766 -2.151 "H1'" TT 45 TT "H2'1" 1H2* H 0 0 N N N 99.613 55.912 -11.970 -0.003 -0.003 -0.004 "H2'1" TT 46 TT "H2'2" 2H2* H 0 0 N N N 98.710 56.528 -13.214 1.645 0.631 -0.076 "H2'2" TT 47 TT H7C1 1H7C H 0 0 N N N 103.228 55.081 -12.101 4.324 -1.281 -1.837 H7C1 TT 48 TT H7C2 2H7C H 0 0 N N N 101.763 54.637 -12.819 3.351 -0.848 -0.433 H7C2 TT 49 TT H6 H6 H 0 1 N N N 97.402 57.487 -12.728 0.846 3.100 0.378 H6 TT 50 TT H3 H3 H 0 1 N N N 96.505 60.941 -9.989 -3.563 2.805 -0.026 H3 TT 51 TT H5A1 1H5A H 0 0 N N N 95.025 56.997 -13.163 0.791 4.708 1.596 H5A1 TT 52 TT H5A2 2H5A H 0 0 N N N 95.370 58.631 -13.445 0.170 6.294 1.097 H5A2 TT 53 TT H5A3 3H5A H 0 0 N N N 93.896 58.243 -12.407 -0.820 5.234 2.119 H5A3 TT 54 TT H6T H6T H 0 1 N N N 97.306 55.702 -10.467 1.671 5.147 -0.687 H6T TT 55 TT H5R1 1H5R H 0 0 N N N 101.641 57.516 -10.752 4.089 0.462 -3.648 H5R1 TT 56 TT H5R2 2H5R H 0 0 N N N 102.840 56.734 -9.861 5.635 0.637 -2.778 H5R2 TT 57 TT H4R H4R H 0 1 N N N 101.476 57.172 -8.185 5.185 2.661 -4.073 H4R TT 58 TT H3R H3R H 0 1 N N N 101.258 54.369 -8.953 5.644 2.884 -1.257 H3R TT 59 TT H1R H1R H 0 1 N N N 98.299 55.830 -7.924 3.270 4.922 -3.406 H1R TT 60 TT HA HA H 0 1 N N N 99.992 54.290 -7.146 6.575 4.596 -1.904 HA TT 61 TT H2R1 1H2R H 0 0 N N N 98.639 54.006 -9.280 3.314 3.311 -0.786 H2R1 TT 62 TT H2R2 2H2R H 0 0 N N N 99.250 54.794 -10.532 3.912 4.975 -1.033 H2R2 TT 63 TT H3T H3T H 0 1 N Y N 94.679 57.456 -7.453 -1.224 4.577 -4.454 H3T TT 64 TT H5M1 1H5M H 0 0 N N N 95.431 55.369 -12.300 -0.519 7.451 -1.883 H5M1 TT 65 TT H5M2 2H5M H 0 0 N N N 93.889 56.021 -11.931 -0.564 7.198 -0.128 H5M2 TT 66 TT H5M3 3H5M H 0 0 N N N 94.540 54.699 -10.857 0.971 7.052 -1.006 H5M3 TT 67 TT HXT HXT H 0 1 N N N 98.294 58.518 -17.136 -3.867 -4.443 -2.896 HXT TT 68 # 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 TT P O1P SING N N 1 TT P O2P DOUB N N 2 TT P "O5'" SING N N 3 TT P OXT SING N N 4 TT O1P H1P SING N N 5 TT "O5'" "C5'" SING N N 6 TT "C5'" "C4'" SING N N 7 TT "C5'" "H5'1" SING N N 8 TT "C5'" "H5'2" SING N N 9 TT "C4'" "O4'" SING N N 10 TT "C4'" "C3'" SING N N 11 TT "C4'" "H4'" SING N N 12 TT "O4'" "C1'" SING N N 13 TT "C3'" "O3'" SING N N 14 TT "C3'" "C2'" SING N N 15 TT "C3'" "H3'" SING N N 16 TT "O3'" C7 SING N N 17 TT "C2'" "C1'" SING N N 18 TT "C2'" "H2'1" SING N N 19 TT "C2'" "H2'2" SING N N 20 TT "C1'" N1 SING N N 21 TT "C1'" "H1'" SING N N 22 TT N1 C2 SING N N 23 TT N1 C6 SING N N 24 TT C2 O2 DOUB N N 25 TT C2 N3 SING N N 26 TT N3 C4 SING N N 27 TT N3 H3 SING N N 28 TT C4 O4 DOUB N N 29 TT C4 C5 SING N N 30 TT C5 C5A SING N N 31 TT C5 C6 SING N N 32 TT C5 C5T SING N N 33 TT C5A H5A1 SING N N 34 TT C5A H5A2 SING N N 35 TT C5A H5A3 SING N N 36 TT C6 C6T SING N N 37 TT C6 H6 SING N N 38 TT C7 O5R SING N N 39 TT C7 H7C1 SING N N 40 TT C7 H7C2 SING N N 41 TT O5R C5R SING N N 42 TT C5R C4R SING N N 43 TT C5R H5R1 SING N N 44 TT C5R H5R2 SING N N 45 TT C4R O4R SING N N 46 TT C4R C3R SING N N 47 TT C4R H4R SING N N 48 TT O4R C1R SING N N 49 TT C3R O3R SING N N 50 TT C3R C2R SING N N 51 TT C3R H3R SING N N 52 TT O3R HA SING N N 53 TT C2R C1R SING N N 54 TT C2R H2R1 SING N N 55 TT C2R H2R2 SING N N 56 TT C1R N1T SING N N 57 TT C1R H1R SING N N 58 TT N1T C2T SING N N 59 TT N1T C6T SING N N 60 TT C2T O2T DOUB N N 61 TT C2T N3T SING N N 62 TT N3T C4T SING N N 63 TT N3T H3T SING N N 64 TT C4T O4T DOUB N N 65 TT C4T C5T SING N N 66 TT C5M C5T SING N N 67 TT C5M H5M1 SING N N 68 TT C5M H5M2 SING N N 69 TT C5M H5M3 SING N N 70 TT C6T C5T SING N N 71 TT C6T H6T SING N N 72 TT OXT HXT SING N N 73 # 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 TT SMILES ACDLabs 10.04 "O=C2NC(=O)C6(C)C1(C(=O)NC(=O)N3C1C6N2C5OC(COP(=O)(O)O)C(OCOCC4OC3CC4O)C5)C" TT SMILES_CANONICAL CACTVS 3.341 "C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H](OCOC[C@H]6O[C@H](C[C@@H]6O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C@]24C" TT SMILES CACTVS 3.341 "C[C]12[CH]3[CH]4N([CH]5C[CH](OCOC[CH]6O[CH](C[CH]6O)N3C(=O)NC1=O)[CH](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C]24C" TT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@]12[C@H]3[C@H]4[C@@]1(C(=O)NC(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)OCOC[C@@H]6[C@H](C[C@H](N3C(=O)NC2=O)O6)O)C" TT SMILES "OpenEye OEToolkits" 1.5.0 "CC12C3C4C1(C(=O)NC(=O)N4C5CC(C(O5)COP(=O)(O)O)OCOCC6C(CC(N3C(=O)NC2=O)O6)O)C" TT InChI InChI 1.03 "InChI=1S/C21H29N4O13P/c1-20-14-15-21(20,2)17(28)23-19(30)25(15)13-4-9(11(38-13)6-36-39(31,32)33)35-7-34-5-10-8(26)3-12(37-10)24(14)18(29)22-16(20)27/h8-15,26H,3-7H2,1-2H3,(H,22,27,29)(H,23,28,30)(H2,31,32,33)/t8-,9-,10+,11+,12+,13+,14+,15-,20-,21+/m0/s1" TT InChIKey InChI 1.03 OEDVFXVLZFMULF-LLNRWBJTSA-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 TT "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R,3R,4S,9R,10S,12R,15aS,15bR,18bR,18cS)-10-hydroxy-15a,15b-dimethyl-13,15,16,18-tetraoxohexadecahydro-8H-9,12-epoxy-1,4-methano-2,5,7-trioxa-12a,14,17,18a-tetraazacyclohexadeca[1,2,3,4-def]biphenylen-3-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TT "Create component" 2006-11-23 EBI TT "Modify descriptor" 2011-06-04 RCSB #