data_IIP # _chem_comp.id IIP _chem_comp.name "IMIDAZOLE-PYRROLE POLYAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C30 H41 N12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 649.724 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IIP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 365D _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 IIP C C C 0 1 Y N N 1.848 4.296 6.722 8.263 0.444 -0.091 C IIP 1 IIP C1 C1 C 0 1 Y N N 6.214 -0.516 8.237 1.837 -0.072 0.346 C1 IIP 2 IIP C2 C2 C 0 1 Y N N 1.793 5.036 7.900 8.257 -0.899 -0.318 C2 IIP 3 IIP C3 C3 C 0 1 N N N 2.713 4.876 10.321 6.465 -2.669 -0.468 C3 IIP 4 IIP C4 C4 C 0 1 Y N N 3.199 3.301 8.252 6.200 -0.194 -0.028 C4 IIP 5 IIP C5 C5 C 0 1 N N N 4.032 2.336 8.898 4.732 -0.165 0.098 C5 IIP 6 IIP C6 C6 C 0 1 Y N N 5.368 0.341 8.846 2.700 1.027 0.467 C6 IIP 7 IIP C8 C8 C 0 1 Y N N 5.416 0.094 10.203 1.938 2.125 0.715 C8 IIP 8 IIP C9 C9 C 0 1 N N N 6.588 -1.527 11.910 -0.503 2.644 1.003 C9 IIP 9 IIP C10 C10 C 0 1 Y N N 6.761 -1.307 9.179 0.554 0.396 0.537 C10 IIP 10 IIP C11 C11 C 0 1 N N N 7.593 -2.447 8.919 -0.673 -0.406 0.503 C11 IIP 11 IIP C12 C12 C 0 1 Y N N 8.873 -3.726 7.361 -1.775 -2.503 0.224 C12 IIP 12 IIP C13 C13 C 0 1 Y N N 9.823 -3.835 6.344 -3.084 -2.001 0.195 C13 IIP 13 IIP C14 C14 C 0 1 Y N N 8.773 -4.999 7.961 -1.846 -3.853 0.085 C14 IIP 14 IIP C15 C15 C 0 1 N N N 9.846 -7.301 7.769 -3.649 -5.581 -0.200 C15 IIP 15 IIP C16 C16 C 0 1 Y N N 10.251 -5.156 6.275 -3.929 -3.079 0.029 C16 IIP 16 IIP C18 C18 C 0 1 N N N 13.474 -5.637 -1.304 -11.545 0.976 -0.082 C18 IIP 17 IIP C19 C19 C 0 1 N N N 14.623 -6.632 -1.314 -12.003 2.435 -0.121 C19 IIP 18 IIP C20 C20 C 0 1 N N N 14.488 -7.744 -2.395 -13.532 2.491 -0.096 C20 IIP 19 IIP C21 C21 C 0 1 N N N 15.371 -9.624 -1.022 -13.581 4.494 -1.415 C21 IIP 20 IIP C22 C22 C 0 1 N N N 13.008 -9.634 -1.697 -15.432 3.952 0.011 C22 IIP 21 IIP C23 C23 C 0 1 N N N 11.140 -5.717 5.308 -5.392 -3.027 -0.060 C23 IIP 22 IIP C24 C24 C 0 1 N N N 0.555 5.625 5.157 10.623 0.733 -0.236 C24 IIP 23 IIP C25 C25 C 0 1 Y N N -0.073 5.699 3.864 11.817 1.596 -0.189 C25 IIP 24 IIP C26 C26 C 0 1 Y N N -0.612 5.216 1.828 13.076 3.338 0.001 C26 IIP 25 IIP C27 C27 C 0 1 Y N N -0.945 6.535 2.055 13.897 2.286 -0.239 C27 IIP 26 IIP C28 C28 C 0 1 N N N -0.982 8.165 3.892 13.560 -0.185 -0.619 C28 IIP 27 IIP C29 C29 C 0 1 N N N 12.973 -5.354 3.802 -7.487 -1.783 -0.063 C29 IIP 28 IIP C30 C30 C 0 1 N N N 12.747 -5.005 2.454 -7.944 -0.323 -0.102 C30 IIP 29 IIP C31 C31 C 0 1 N N N 13.144 -5.782 1.245 -9.450 -0.268 -0.078 C31 IIP 30 IIP O1 O1 O 0 1 N N N 4.048 2.431 10.132 4.091 -1.192 -0.023 O1 IIP 31 IIP O2 O2 O 0 1 N N N 7.809 -3.337 9.896 -1.758 0.139 0.590 O2 IIP 32 IIP O3 O3 O 0 1 N N N 11.310 -6.975 5.247 -6.036 -4.058 -0.109 O3 IIP 33 IIP O4 O4 O 0 1 N N N 0.462 6.634 5.955 10.742 -0.459 -0.447 O4 IIP 34 IIP O5 O5 O 0 1 N N N 13.470 -6.885 1.400 -10.094 -1.295 -0.034 O5 IIP 35 IIP N N N 0 1 Y N N 2.594 4.422 8.912 6.958 -1.303 -0.278 N IIP 36 IIP N1 N1 N 0 1 N N N 4.635 1.309 8.204 4.100 0.999 0.347 N1 IIP 37 IIP N2 N2 N 0 1 Y N N 2.745 3.244 6.935 7.003 0.843 0.085 N2 IIP 38 IIP N3 N3 N 0 1 Y N N 6.290 -0.955 10.441 0.633 1.751 0.760 N3 IIP 39 IIP N4 N4 N 0 1 N N N 8.157 -2.584 7.676 -0.600 -1.746 0.375 N4 IIP 40 IIP N5 N5 N 0 1 Y N N 9.675 -5.867 7.329 -3.151 -4.213 -0.034 N5 IIP 41 IIP N6 N6 N 0 1 N N N 13.138 -5.175 0.034 -10.082 0.922 -0.105 N6 IIP 42 IIP N7 N7 N 1 1 N N N 14.371 -9.212 -2.025 -13.971 3.892 -0.133 N7 IIP 43 IIP N8 N8 N 0 1 N N N 1.204 4.518 5.520 9.399 1.265 -0.046 N8 IIP 44 IIP N9 N9 N 0 1 Y N N -0.626 6.867 3.306 13.109 1.184 -0.356 N9 IIP 45 IIP N10 N10 N 0 1 Y N N -0.089 4.679 2.970 11.822 2.894 0.029 N10 IIP 46 IIP N11 N11 N 0 1 N N N 11.873 -4.908 4.551 -6.023 -1.836 -0.087 N11 IIP 47 IIP H1 H1 H 0 1 N N N 6.422 -0.562 7.154 2.125 -1.094 0.148 H1 IIP 48 IIP H2 H2 H 0 1 N N N 1.206 5.963 8.013 9.120 -1.524 -0.495 H2 IIP 49 IIP H31 1H3 H 0 1 N N N 3.337 4.397 11.110 6.427 -3.179 0.495 H31 IIP 50 IIP H32 2H3 H 0 1 N N N 3.019 5.947 10.282 5.466 -2.638 -0.903 H32 IIP 51 IIP H33 3H3 H 0 1 N N N 1.675 4.924 10.725 7.136 -3.208 -1.138 H33 IIP 52 IIP H8 H8 H 0 1 N N N 4.848 0.645 10.971 2.310 3.130 0.855 H8 IIP 53 IIP H91 1H9 H 0 1 N N N 7.291 -2.370 12.101 -0.817 3.097 0.063 H91 IIP 54 IIP H92 2H9 H 0 1 N N N 6.916 -0.669 12.541 -1.330 2.072 1.426 H92 IIP 55 IIP H93 3H9 H 0 1 N N N 5.608 -1.798 12.367 -0.207 3.426 1.703 H93 IIP 56 IIP H13 H13 H 0 1 N N N 10.177 -3.012 5.700 -3.376 -0.965 0.281 H13 IIP 57 IIP H14 H14 H 0 1 N N N 8.098 -5.271 8.790 -1.004 -4.530 0.072 H14 IIP 58 IIP H151 1H15 H 0 0 N N N 10.563 -7.991 7.266 -3.761 -6.048 0.778 H151 IIP 59 IIP H152 2H15 H 0 0 N N N 10.084 -7.296 8.858 -4.614 -5.557 -0.706 H152 IIP 60 IIP H153 3H15 H 0 0 N N N 8.841 -7.783 7.752 -2.940 -6.154 -0.798 H153 IIP 61 IIP H181 1H18 H 0 0 N N N 13.685 -4.777 -1.981 -11.942 0.447 -0.948 H181 IIP 62 IIP H182 2H18 H 0 0 N N N 12.578 -6.057 -1.817 -11.912 0.504 0.830 H182 IIP 63 IIP H191 1H19 H 0 0 N N N 15.598 -6.102 -1.417 -11.606 2.964 0.746 H191 IIP 64 IIP H192 2H19 H 0 0 N N N 14.759 -7.082 -0.303 -11.637 2.907 -1.033 H192 IIP 65 IIP H201 1H20 H 0 0 N N N 13.618 -7.485 -3.042 -13.929 1.963 -0.963 H201 IIP 66 IIP H202 2H20 H 0 0 N N N 15.344 -7.638 -3.101 -13.898 2.020 0.816 H202 IIP 67 IIP H211 1H21 H 0 0 N N N 15.285 -10.702 -0.750 -12.497 4.450 -1.522 H211 IIP 68 IIP H212 2H21 H 0 0 N N N 16.404 -9.377 -1.360 -14.049 3.945 -2.232 H212 IIP 69 IIP H213 3H21 H 0 0 N N N 15.320 -8.976 -0.115 -13.907 5.534 -1.443 H213 IIP 70 IIP H221 1H22 H 0 0 N N N 12.922 -10.712 -1.425 -15.722 3.505 0.962 H221 IIP 71 IIP H222 2H22 H 0 0 N N N 12.581 -8.991 -0.891 -15.758 4.991 -0.017 H222 IIP 72 IIP H223 3H22 H 0 0 N N N 12.308 -9.382 -2.528 -15.900 3.402 -0.806 H223 IIP 73 IIP H26 H26 H 0 1 N N N -0.744 4.672 0.877 13.387 4.362 0.144 H26 IIP 74 IIP H27 H27 H 0 1 N N N -1.404 7.230 1.333 14.973 2.317 -0.321 H27 IIP 75 IIP H281 1H28 H 0 0 N N N -1.420 9.090 3.450 13.754 -0.691 0.327 H281 IIP 76 IIP H282 2H28 H 0 0 N N N -1.666 7.910 4.734 12.787 -0.724 -1.167 H282 IIP 77 IIP H283 3H28 H 0 0 N N N -0.045 8.511 4.387 14.475 -0.159 -1.211 H283 IIP 78 IIP H291 1H29 H 0 0 N N N 13.177 -6.441 3.938 -7.884 -2.311 -0.930 H291 IIP 79 IIP H292 2H29 H 0 0 N N N 13.945 -4.970 4.190 -7.853 -2.254 0.849 H292 IIP 80 IIP H301 1H30 H 0 0 N N N 11.649 -4.830 2.361 -7.548 0.205 0.765 H301 IIP 81 IIP H302 2H30 H 0 0 N N N 13.182 -3.987 2.322 -7.578 0.148 -1.014 H302 IIP 82 IIP HN1 HN1 H 0 1 N N N 4.536 1.264 7.189 4.612 1.818 0.443 HN1 IIP 83 IIP HN4 HN4 H 0 1 N N N 8.044 -1.839 6.988 0.264 -2.188 0.386 HN4 IIP 84 IIP HN6 HN6 H 0 1 N N N 12.829 -4.209 0.148 -9.567 1.744 -0.140 HN6 IIP 85 IIP HN7 HN7 H 0 1 N N N 14.597 -9.726 -2.876 -13.538 4.401 0.623 HN7 IIP 86 IIP HN8 HN8 H 0 1 N N N 1.208 3.777 4.818 9.305 2.216 0.122 HN8 IIP 87 IIP H11 H11 H 0 1 N N N 11.586 -3.929 4.544 -5.508 -1.015 -0.122 H11 IIP 88 # 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 IIP C C2 DOUB Y N 1 IIP C N2 SING Y N 2 IIP C N8 SING N N 3 IIP C1 C6 SING Y N 4 IIP C1 C10 DOUB Y N 5 IIP C1 H1 SING N N 6 IIP C2 N SING Y N 7 IIP C2 H2 SING N N 8 IIP C3 N SING N N 9 IIP C3 H31 SING N N 10 IIP C3 H32 SING N N 11 IIP C3 H33 SING N N 12 IIP C4 C5 SING N N 13 IIP C4 N SING Y N 14 IIP C4 N2 DOUB Y N 15 IIP C5 O1 DOUB N N 16 IIP C5 N1 SING N N 17 IIP C6 C8 DOUB Y N 18 IIP C6 N1 SING N N 19 IIP C8 N3 SING Y N 20 IIP C8 H8 SING N N 21 IIP C9 N3 SING N N 22 IIP C9 H91 SING N N 23 IIP C9 H92 SING N N 24 IIP C9 H93 SING N N 25 IIP C10 C11 SING N N 26 IIP C10 N3 SING Y N 27 IIP C11 O2 DOUB N N 28 IIP C11 N4 SING N N 29 IIP C12 C13 SING Y N 30 IIP C12 C14 DOUB Y N 31 IIP C12 N4 SING N N 32 IIP C13 C16 DOUB Y N 33 IIP C13 H13 SING N N 34 IIP C14 N5 SING Y N 35 IIP C14 H14 SING N N 36 IIP C15 N5 SING N N 37 IIP C15 H151 SING N N 38 IIP C15 H152 SING N N 39 IIP C15 H153 SING N N 40 IIP C16 C23 SING N N 41 IIP C16 N5 SING Y N 42 IIP C18 C19 SING N N 43 IIP C18 N6 SING N N 44 IIP C18 H181 SING N N 45 IIP C18 H182 SING N N 46 IIP C19 C20 SING N N 47 IIP C19 H191 SING N N 48 IIP C19 H192 SING N N 49 IIP C20 N7 SING N N 50 IIP C20 H201 SING N N 51 IIP C20 H202 SING N N 52 IIP C21 N7 SING N N 53 IIP C21 H211 SING N N 54 IIP C21 H212 SING N N 55 IIP C21 H213 SING N N 56 IIP C22 N7 SING N N 57 IIP C22 H221 SING N N 58 IIP C22 H222 SING N N 59 IIP C22 H223 SING N N 60 IIP C23 O3 DOUB N N 61 IIP C23 N11 SING N N 62 IIP C24 C25 SING N N 63 IIP C24 O4 DOUB N N 64 IIP C24 N8 SING N N 65 IIP C25 N9 SING Y N 66 IIP C25 N10 DOUB Y N 67 IIP C26 C27 DOUB Y N 68 IIP C26 N10 SING Y N 69 IIP C26 H26 SING N N 70 IIP C27 N9 SING Y N 71 IIP C27 H27 SING N N 72 IIP C28 N9 SING N N 73 IIP C28 H281 SING N N 74 IIP C28 H282 SING N N 75 IIP C28 H283 SING N N 76 IIP C29 C30 SING N N 77 IIP C29 N11 SING N N 78 IIP C29 H291 SING N N 79 IIP C29 H292 SING N N 80 IIP C30 C31 SING N N 81 IIP C30 H301 SING N N 82 IIP C30 H302 SING N N 83 IIP C31 O5 DOUB N N 84 IIP C31 N6 SING N N 85 IIP N1 HN1 SING N N 86 IIP N4 HN4 SING N N 87 IIP N6 HN6 SING N N 88 IIP N7 HN7 SING N N 89 IIP N8 HN8 SING N N 90 IIP N11 H11 SING N N 91 # 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 IIP SMILES ACDLabs 10.04 "O=C(c2nc(NC(=O)c1nccn1C)cn2C)Nc4cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c3)C)n(c4)C" IIP SMILES_CANONICAL CACTVS 3.341 "Cn1ccnc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C" IIP SMILES CACTVS 3.341 "Cn1ccnc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C" IIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C" IIP SMILES "OpenEye OEToolkits" 1.5.0 "Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C" IIP InChI InChI 1.03 "InChI=1S/C30H40N12O5/c1-38(2)12-7-9-31-24(43)8-10-33-27(44)21-14-19(16-40(21)4)34-28(45)22-15-20(17-41(22)5)35-30(47)26-36-23(18-42(26)6)37-29(46)25-32-11-13-39(25)3/h11,13-18H,7-10,12H2,1-6H3,(H,31,43)(H,33,44)(H,34,45)(H,35,47)(H,37,46)/p+1" IIP InChIKey InChI 1.03 IILSDRPSIOPDCJ-UHFFFAOYSA-O # 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 IIP "SYSTEMATIC NAME" ACDLabs 10.04 "N,N-dimethyl-3-({N-[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alanyl}amino)propan-1-aminium" IIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IIP "Create component" 1999-07-08 EBI IIP "Modify descriptor" 2011-06-04 RCSB #