data_HP2 # _chem_comp.id HP2 _chem_comp.name "HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H41 N11 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-07-25 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces XPP _chem_comp.formula_weight 663.727 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HP2 _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 1CVX _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 HP2 N1 N1 N 0 1 N N N -4.707 9.343 4.410 0.287 -1.308 -4.237 N1 HP2 1 HP2 C1 C1 C 0 1 Y N N -2.999 8.471 2.779 0.958 -0.486 -1.963 C1 HP2 2 HP2 C8 C8 C 0 1 Y N N -3.451 7.150 4.541 1.512 -2.579 -2.518 C8 HP2 3 HP2 N3 N3 N 0 1 Y N N -2.520 6.478 3.796 1.971 -2.346 -1.259 N3 HP2 4 HP2 C6 C6 C 0 1 Y N N -3.772 8.386 3.946 0.893 -1.462 -2.976 C6 HP2 5 HP2 C9 C9 C 0 1 N N N -1.963 5.169 4.232 2.695 -3.306 -0.423 C9 HP2 6 HP2 C10 C10 C 0 1 Y N N -2.234 7.312 2.715 1.641 -1.052 -0.899 C10 HP2 7 HP2 C11 C11 C 0 1 N N N -1.386 6.939 1.667 1.940 -0.423 0.335 C11 HP2 8 HP2 O2 O2 O 0 1 N N N -1.284 5.722 1.482 1.116 -0.419 1.232 O2 HP2 9 HP2 N4 N4 N 0 1 N N N -0.687 7.833 0.916 3.136 0.171 0.516 N4 HP2 10 HP2 C12 C12 C 0 1 Y N N 0.090 7.387 -0.164 3.477 0.696 1.776 C12 HP2 11 HP2 C13 C13 C 0 1 Y N N 0.975 8.134 -0.962 2.675 0.673 2.926 C13 HP2 12 HP2 C14 C14 C 0 1 Y N N 0.103 6.081 -0.687 4.643 1.318 2.096 C14 HP2 13 HP2 N5 N5 N 0 1 Y N N 0.950 5.967 -1.755 4.596 1.688 3.402 N5 HP2 14 HP2 C15 C15 C 0 1 N N N 1.142 4.664 -2.487 5.659 2.386 4.130 C15 HP2 15 HP2 C16 C16 C 0 1 Y N N 1.493 7.249 -1.937 3.389 1.292 3.930 C16 HP2 16 HP2 C23 C23 C 0 1 N N N 2.423 7.564 -2.917 2.939 1.497 5.311 C23 HP2 17 HP2 O3 O3 O 0 1 N N N 2.485 6.859 -3.922 3.623 2.141 6.085 O3 HP2 18 HP2 N7 N7 N 0 1 N N N 8.578 13.612 -5.908 -5.040 -1.102 12.456 N7 HP2 19 HP2 C21 C21 C 0 1 N N N 8.648 15.029 -5.492 -5.378 -0.957 13.878 C21 HP2 20 HP2 C22 C22 C 0 1 N N N 8.109 12.717 -4.845 -6.021 -0.306 11.706 C22 HP2 21 HP2 C20 C20 C 0 1 N N N 7.822 13.380 -7.181 -3.736 -0.455 12.263 C20 HP2 22 HP2 C18 C18 C 0 1 N N N 5.703 11.824 -7.379 -1.962 0.103 10.595 C18 HP2 23 HP2 C19 C19 C 0 1 N N N 7.222 11.981 -7.466 -3.321 -0.570 10.795 C19 HP2 24 HP2 N6 N6 N 0 1 N N N 5.243 11.381 -6.059 -1.565 -0.005 9.189 N6 HP2 25 HP2 C3 C3 C 0 1 N N N -6.585 9.550 8.502 -0.037 -4.522 -7.276 C3 HP2 26 HP2 N N N 0 1 Y N N -6.769 10.338 7.278 -0.378 -3.106 -7.434 N HP2 27 HP2 C2 C2 C 0 1 Y N N -7.580 11.430 7.235 -0.899 -2.537 -8.553 C2 HP2 28 HP2 N8 N8 N 0 1 N N N -8.260 12.811 5.234 -1.595 -0.273 -9.238 N8 HP2 29 HP2 C C C 0 1 Y N N -7.576 11.978 5.952 -1.082 -1.210 -8.323 C HP2 30 HP2 C32 C32 C 0 1 Y N N -6.740 11.177 5.205 -0.665 -0.941 -7.011 C32 HP2 31 HP2 C4 C4 C 0 1 Y N N -6.250 10.194 6.007 -0.234 -2.134 -6.471 C4 HP2 32 HP2 C5 C5 C 0 1 N N N -5.357 9.216 5.604 0.290 -2.330 -5.115 C5 HP2 33 HP2 O1 O1 O 0 1 N N N -5.184 8.260 6.375 0.728 -3.417 -4.783 O1 HP2 34 HP2 C28 C28 C 0 1 N N N -10.489 16.076 7.328 -2.149 4.045 -8.354 C28 HP2 35 HP2 N9 N9 N 0 1 Y N N -10.211 15.825 5.894 -2.449 3.332 -9.599 N9 HP2 36 HP2 C27 C27 C 0 1 Y N N -10.715 16.634 4.877 -2.959 3.873 -10.737 C27 HP2 37 HP2 C26 C26 C 0 1 Y N N -10.282 16.128 3.674 -3.080 2.866 -11.637 C26 HP2 38 HP2 N10 N10 N 0 1 Y N N -9.500 14.998 3.913 -2.652 1.741 -11.068 N10 HP2 39 HP2 C25 C25 C 0 1 Y N N -9.468 14.821 5.270 -2.263 2.000 -9.837 C25 HP2 40 HP2 C24 C24 C 0 1 N N N -8.788 13.770 5.947 -1.724 1.018 -8.878 C24 HP2 41 HP2 O4 O4 O 0 1 N N N -8.805 13.776 7.207 -1.397 1.375 -7.763 O4 HP2 42 HP2 O5 O5 O 0 1 N N N 3.890 9.750 -6.759 0.329 1.083 9.569 O5 HP2 43 HP2 C31 C31 C 0 1 N N N 4.372 10.404 -5.845 -0.395 0.519 8.776 C31 HP2 44 HP2 C30 C30 C 0 1 N N N 3.924 10.130 -4.432 0.013 0.407 7.330 C30 HP2 45 HP2 C29 C29 C 0 1 N N N 4.353 8.935 -3.631 1.372 1.081 7.130 C29 HP2 46 HP2 N11 N11 N 0 1 N N N 3.292 8.529 -2.707 1.769 0.971 5.724 N11 HP2 47 HP2 O6 O6 O 0 1 N N N -2.998 9.469 1.885 0.456 0.773 -2.022 O6 HP2 48 HP2 HN1 HN1 H 0 1 N N N -4.924 10.169 3.853 -0.133 -0.467 -4.474 HN1 HP2 49 HP2 H8 H8 H 0 1 N N N -3.877 6.755 5.478 1.623 -3.503 -3.065 H8 HP2 50 HP2 H91 1H9 H 0 1 N N N -1.204 4.621 3.625 1.982 -3.939 0.104 H91 HP2 51 HP2 H92 2H9 H 0 1 N N N -1.548 5.299 5.258 3.335 -3.926 -1.051 H92 HP2 52 HP2 H93 3H9 H 0 1 N N N -2.818 4.477 4.413 3.308 -2.768 0.300 H93 HP2 53 HP2 HN4 HN4 H 0 1 N N N -0.744 8.822 1.158 3.762 0.236 -0.221 HN4 HP2 54 HP2 H13 H13 H 0 1 N N N 1.215 9.204 -0.845 1.685 0.249 3.009 H13 HP2 55 HP2 H14 H14 H 0 1 N N N -0.489 5.234 -0.300 5.468 1.492 1.422 H14 HP2 56 HP2 H151 1H15 H 0 0 N N N 1.832 4.571 -3.357 5.463 3.458 4.118 H151 HP2 57 HP2 H152 2H15 H 0 0 N N N 1.435 3.893 -1.736 5.685 2.033 5.161 H152 HP2 58 HP2 H153 3H15 H 0 0 N N N 0.137 4.304 -2.810 6.618 2.186 3.653 H153 HP2 59 HP2 H211 1H21 H 0 0 N N N 9.004 15.709 -6.300 -6.344 -1.424 14.072 H211 HP2 60 HP2 H212 2H21 H 0 0 N N N 7.666 15.372 -5.089 -4.612 -1.441 14.484 H212 HP2 61 HP2 H213 3H21 H 0 0 N N N 9.272 15.142 -4.575 -5.429 0.100 14.133 H213 HP2 62 HP2 H221 1H22 H 0 0 N N N 8.056 11.648 -5.158 -5.811 -0.382 10.639 H221 HP2 63 HP2 H222 2H22 H 0 0 N N N 8.733 12.830 -3.928 -7.024 -0.682 11.907 H222 HP2 64 HP2 H223 3H22 H 0 0 N N N 7.127 13.060 -4.442 -5.955 0.736 12.016 H223 HP2 65 HP2 H201 1H20 H 0 0 N N N 7.008 14.138 -7.255 -3.808 0.596 12.540 H201 HP2 66 HP2 H202 2H20 H 0 0 N N N 8.472 13.670 -8.039 -2.991 -0.945 12.891 H202 HP2 67 HP2 H181 1H18 H 0 0 N N N 5.188 12.765 -7.683 -2.034 1.155 10.871 H181 HP2 68 HP2 H182 2H18 H 0 0 N N N 5.328 11.143 -8.178 -1.218 -0.386 11.222 H182 HP2 69 HP2 H191 1H19 H 0 0 N N N 7.570 11.629 -8.465 -3.249 -1.622 10.519 H191 HP2 70 HP2 H192 2H19 H 0 0 N N N 7.706 11.231 -6.798 -4.066 -0.079 10.168 H192 HP2 71 HP2 HN6 HN6 H 0 1 N N N 5.566 11.801 -5.187 -2.145 -0.456 8.555 HN6 HP2 72 HP2 H31 1H3 H 0 1 N N N -5.920 8.655 8.537 1.021 -4.666 -7.493 H31 HP2 73 HP2 H32A 2H3 H 0 0 N N N -6.257 10.247 9.308 -0.244 -4.834 -6.253 H32A HP2 74 HP2 H33 3H3 H 0 1 N N N -7.594 9.237 8.858 -0.634 -5.119 -7.966 H33 HP2 75 HP2 H2 H2 H 0 1 N N N -8.148 11.809 8.100 -1.126 -3.053 -9.474 H2 HP2 76 HP2 HN8 HN8 H 0 1 N N N -8.370 12.722 4.223 -1.857 -0.558 -10.128 HN8 HP2 77 HP2 H32 H32 H 0 1 N N N -6.501 11.302 4.135 -0.680 0.018 -6.517 H32 HP2 78 HP2 H281 1H28 H 0 0 N N N -10.085 15.428 8.141 -3.027 4.035 -7.709 H281 HP2 79 HP2 H282 2H28 H 0 0 N N N -10.182 17.124 7.550 -1.318 3.555 -7.846 H282 HP2 80 HP2 H283 3H28 H 0 0 N N N -11.596 16.120 7.452 -1.877 5.076 -8.583 H283 HP2 81 HP2 H27 H27 H 0 1 N N N -11.350 17.526 5.003 -3.222 4.909 -10.894 H27 HP2 82 HP2 H26 H26 H 0 1 N N N -10.521 16.555 2.685 -3.459 2.960 -12.644 H26 HP2 83 HP2 H301 1H30 H 0 0 N N N 4.172 11.034 -3.829 0.085 -0.644 7.054 H301 HP2 84 HP2 H302 2H30 H 0 0 N N N 2.809 10.138 -4.435 -0.731 0.897 6.703 H302 HP2 85 HP2 H291 1H29 H 0 0 N N N 4.677 8.092 -4.285 1.300 2.133 7.406 H291 HP2 86 HP2 H292 2H29 H 0 0 N N N 5.317 9.115 -3.101 2.116 0.590 7.757 H292 HP2 87 HP2 H11 H11 H 0 1 N N N 3.138 8.974 -1.802 1.189 0.520 5.090 H11 HP2 88 HP2 HO6 HO6 H 0 1 N N N -2.474 9.526 1.094 -0.450 0.728 -1.690 HO6 HP2 89 # # 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 HP2 N1 C6 SING N N 1 HP2 N1 C5 SING N N 2 HP2 N1 HN1 SING N N 3 HP2 C1 C6 SING Y N 4 HP2 C1 C10 DOUB Y N 5 HP2 C1 O6 SING N N 6 HP2 C8 N3 SING Y N 7 HP2 C8 C6 DOUB Y N 8 HP2 C8 H8 SING N N 9 HP2 N3 C9 SING N N 10 HP2 N3 C10 SING Y N 11 HP2 C9 H91 SING N N 12 HP2 C9 H92 SING N N 13 HP2 C9 H93 SING N N 14 HP2 C10 C11 SING N N 15 HP2 C11 O2 DOUB N N 16 HP2 C11 N4 SING N N 17 HP2 N4 C12 SING N N 18 HP2 N4 HN4 SING N N 19 HP2 C12 C13 SING Y N 20 HP2 C12 C14 DOUB Y N 21 HP2 C13 C16 DOUB Y N 22 HP2 C13 H13 SING N N 23 HP2 C14 N5 SING Y N 24 HP2 C14 H14 SING N N 25 HP2 N5 C15 SING N N 26 HP2 N5 C16 SING Y N 27 HP2 C15 H151 SING N N 28 HP2 C15 H152 SING N N 29 HP2 C15 H153 SING N N 30 HP2 C16 C23 SING N N 31 HP2 C23 O3 DOUB N N 32 HP2 C23 N11 SING N N 33 HP2 N7 C21 SING N N 34 HP2 N7 C22 SING N N 35 HP2 N7 C20 SING N N 36 HP2 C21 H211 SING N N 37 HP2 C21 H212 SING N N 38 HP2 C21 H213 SING N N 39 HP2 C22 H221 SING N N 40 HP2 C22 H222 SING N N 41 HP2 C22 H223 SING N N 42 HP2 C20 C19 SING N N 43 HP2 C20 H201 SING N N 44 HP2 C20 H202 SING N N 45 HP2 C18 C19 SING N N 46 HP2 C18 N6 SING N N 47 HP2 C18 H181 SING N N 48 HP2 C18 H182 SING N N 49 HP2 C19 H191 SING N N 50 HP2 C19 H192 SING N N 51 HP2 N6 C31 SING N N 52 HP2 N6 HN6 SING N N 53 HP2 C3 N SING N N 54 HP2 C3 H31 SING N N 55 HP2 C3 H32A SING N N 56 HP2 C3 H33 SING N N 57 HP2 N C2 SING Y N 58 HP2 N C4 SING Y N 59 HP2 C2 C DOUB Y N 60 HP2 C2 H2 SING N N 61 HP2 N8 C SING N N 62 HP2 N8 C24 SING N N 63 HP2 N8 HN8 SING N N 64 HP2 C C32 SING Y N 65 HP2 C32 C4 DOUB Y N 66 HP2 C32 H32 SING N N 67 HP2 C4 C5 SING N N 68 HP2 C5 O1 DOUB N N 69 HP2 C28 N9 SING N N 70 HP2 C28 H281 SING N N 71 HP2 C28 H282 SING N N 72 HP2 C28 H283 SING N N 73 HP2 N9 C27 SING Y N 74 HP2 N9 C25 SING Y N 75 HP2 C27 C26 DOUB Y N 76 HP2 C27 H27 SING N N 77 HP2 C26 N10 SING Y N 78 HP2 C26 H26 SING N N 79 HP2 N10 C25 DOUB Y N 80 HP2 C25 C24 SING N N 81 HP2 C24 O4 DOUB N N 82 HP2 O5 C31 DOUB N N 83 HP2 C31 C30 SING N N 84 HP2 C30 C29 SING N N 85 HP2 C30 H301 SING N N 86 HP2 C30 H302 SING N N 87 HP2 C29 N11 SING N N 88 HP2 C29 H291 SING N N 89 HP2 C29 H292 SING N N 90 HP2 N11 H11 SING N N 91 HP2 O6 HO6 SING N N 92 # # 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 HP2 SMILES ACDLabs 10.04 "O=C(Nc3cc(C(=O)Nc2c(O)c(C(=O)Nc1cc(C(=O)NCCC(=O)NCCCN(C)C)n(c1)C)n(c2)C)n(c3)C)c4nccn4C" HP2 SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)c2O)cn1C" HP2 SMILES CACTVS 3.341 "CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)c2O)cn1C" HP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C" HP2 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C" HP2 InChI InChI 1.03 "InChI=1S/C31H41N11O6/c1-38(2)12-7-9-32-24(43)8-10-34-28(45)22-14-19(16-40(22)4)35-30(47)25-26(44)21(18-42(25)6)37-29(46)23-15-20(17-41(23)5)36-31(48)27-33-11-13-39(27)3/h11,13-18,44H,7-10,12H2,1-6H3,(H,32,43)(H,34,45)(H,35,47)(H,36,48)(H,37,46)" HP2 InChIKey InChI 1.03 WNWMZSNXDXZKBO-UHFFFAOYSA-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 HP2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(5-{[5-({5-[(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-4-hydroxy-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-1H-imidazole-2-carboxamide" HP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[5-[[5-[[5-[[3-(3-dimethylaminopropylamino)-3-oxo-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-4-hydroxy-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HP2 "Create component" 2000-07-25 RCSB HP2 "Modify descriptor" 2011-06-04 RCSB HP2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HP2 _pdbx_chem_comp_synonyms.name "IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##