data_0ZE # _chem_comp.id 0ZE _chem_comp.name ;[[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H38 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MOL-168 _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-08-05 _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 564.722 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0ZE _chem_comp.pdbx_model_coordinates_details "not provided" _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 1B5G _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 0ZE C1 C1 C 0 1 N N N 16.409 -12.763 20.167 -0.790 1.824 -0.932 C1 0ZE 1 0ZE O1 O1 O 0 1 N N N 15.994 -13.753 19.571 -0.167 1.763 -1.970 O1 0ZE 2 0ZE C2 C2 C 0 1 N N S 17.797 -12.780 20.817 -1.954 2.773 -0.806 C2 0ZE 3 0ZE C3 C3 C 0 1 N N N 18.965 -12.752 19.806 -1.532 4.018 0.004 C3 0ZE 4 0ZE C4 C4 C 0 1 N N N 19.441 -14.231 19.710 -2.084 3.717 1.425 C4 0ZE 5 0ZE C5 C5 C 0 1 N N R 19.342 -14.698 21.176 -3.398 2.978 1.085 C5 0ZE 6 0ZE C6 C6 C 0 1 N N N 19.386 -16.210 21.424 -3.786 2.038 2.230 C6 0ZE 7 0ZE C7 C7 C 0 1 N N N 18.759 -16.654 22.734 -4.972 1.187 1.776 C7 0ZE 8 0ZE C8 C8 C 0 1 N N S 17.497 -15.888 23.174 -4.623 0.316 0.582 C8 0ZE 9 0ZE C9 C9 C 0 1 N N N 17.239 -14.503 22.507 -3.636 0.953 -0.347 C9 0ZE 10 0ZE O2 O2 O 0 1 N N N 16.171 -13.954 22.737 -3.358 0.387 -1.383 O2 0ZE 11 0ZE N1 N1 N 0 1 N N N 18.063 -14.035 21.547 -3.047 2.126 -0.072 N1 0ZE 12 0ZE N2 N2 N 0 1 N N N 17.441 -15.798 24.644 -5.854 0.027 -0.166 N2 0ZE 13 0ZE C10 C10 C 0 1 N N N 16.253 -16.692 22.709 -4.040 -1.004 1.090 C10 0ZE 14 0ZE C11 C11 C 0 1 Y N N 16.448 -18.142 23.161 -3.841 -1.945 -0.070 C11 0ZE 15 0ZE C12 C12 C 0 1 Y N N 17.328 -18.982 22.492 -2.592 -2.074 -0.650 C12 0ZE 16 0ZE C13 C13 C 0 1 Y N N 17.516 -20.304 22.938 -2.410 -2.937 -1.714 C13 0ZE 17 0ZE C14 C14 C 0 1 Y N N 16.803 -20.772 24.041 -3.476 -3.671 -2.198 C14 0ZE 18 0ZE C15 C15 C 0 1 Y N N 15.881 -19.938 24.697 -4.724 -3.543 -1.618 C15 0ZE 19 0ZE C16 C16 C 0 1 Y N N 15.699 -18.627 24.242 -4.906 -2.683 -0.552 C16 0ZE 20 0ZE N N N 0 1 N N N 15.672 -11.623 20.277 -0.445 1.039 0.108 N 0ZE 21 0ZE CA CA C 0 1 N N S 14.347 -11.584 19.600 0.752 0.198 0.026 CA 0ZE 22 0ZE C C C 0 1 N N S 14.572 -10.742 18.320 0.570 -1.035 0.913 C 0ZE 23 0ZE O O O 0 1 N N N 13.559 -10.206 17.798 0.486 -0.630 2.281 O 0ZE 24 0ZE CB CB C 0 1 N N N 13.321 -10.792 20.490 1.968 0.994 0.503 CB 0ZE 25 0ZE CG CG C 0 1 N N N 13.036 -11.754 21.667 2.250 2.133 -0.480 CG 0ZE 26 0ZE CD CD C 0 1 N N N 12.053 -11.257 22.612 3.549 2.838 -0.085 CD 0ZE 27 0ZE NE NE N 0 1 N N N 11.618 -12.361 23.478 3.758 3.999 -0.955 NE 0ZE 28 0ZE CZ CZ C 0 1 N N N 10.629 -12.113 24.329 4.906 4.735 -0.848 CZ 0ZE 29 0ZE NH1 NH1 N 0 1 N N N 10.487 -10.812 24.669 5.877 4.339 -0.027 NH1 0ZE 30 0ZE NH2 NH2 N 1 1 N N N 9.818 -13.066 24.796 5.052 5.847 -1.566 NH2 0ZE 31 0ZE C17 C17 C 0 1 Y N N 15.614 -11.240 17.272 1.747 -1.960 0.735 C1 0ZE 32 0ZE N11 N11 N 0 1 Y N N 16.808 -10.924 17.106 1.710 -3.051 0.068 N1 0ZE 33 0ZE C21 C21 C 0 1 Y N N 17.422 -11.619 16.075 2.839 -3.780 -0.008 C2 0ZE 34 0ZE C31 C31 C 0 1 Y N N 18.758 -11.479 15.634 3.078 -5.004 -0.666 C3 0ZE 35 0ZE C41 C41 C 0 1 Y N N 19.214 -12.240 14.530 4.311 -5.582 -0.619 C4 0ZE 36 0ZE C51 C51 C 0 1 Y N N 18.348 -13.138 13.887 5.352 -4.982 0.073 C5 0ZE 37 0ZE C61 C61 C 0 1 Y N N 17.005 -13.258 14.322 5.147 -3.786 0.725 C6 0ZE 38 0ZE C71 C71 C 0 1 Y N N 16.598 -12.480 15.412 3.894 -3.180 0.689 C7 0ZE 39 0ZE S1 S1 S 0 1 Y N N 15.032 -12.458 16.084 3.297 -1.678 1.390 S1 0ZE 40 0ZE H2 H2 H 0 1 N N N 17.764 -11.884 21.454 -2.296 3.073 -1.796 H2 0ZE 41 0ZE H31 H31 H 0 1 N N N 18.631 -12.379 18.826 -0.447 4.114 0.025 H31 0ZE 42 0ZE H32 H32 H 0 1 N N N 19.776 -12.097 20.157 -1.992 4.918 -0.405 H32 0ZE 43 0ZE H41 H41 H 0 1 N N N 18.801 -14.828 19.043 -1.404 3.072 1.981 H41 0ZE 44 0ZE H42 H42 H 0 1 N N N 20.467 -14.309 19.321 -2.283 4.638 1.972 H42 0ZE 45 0ZE H5 H5 H 0 1 N N N 20.214 -14.428 21.790 -4.202 3.678 0.855 H5 0ZE 46 0ZE H61 H61 H 0 1 N N N 18.839 -16.701 20.606 -2.944 1.392 2.476 H61 0ZE 47 0ZE H62 H62 H 0 1 N N N 20.442 -16.518 21.435 -4.069 2.623 3.105 H62 0ZE 48 0ZE H71 H71 H 0 1 N N N 18.478 -17.711 22.621 -5.286 0.548 2.601 H71 0ZE 49 0ZE H72 H72 H 0 1 N N N 19.515 -16.520 23.521 -5.798 1.845 1.506 H72 0ZE 50 0ZE HN21 HN21 H 0 0 N N N 16.618 -15.299 24.917 -5.662 -0.552 -0.969 HN21 0ZE 51 0ZE HN22 HN22 H 0 0 N N N 17.417 -16.719 25.033 -6.547 -0.401 0.430 HN22 0ZE 52 0ZE H101 H101 H 0 0 N N N 15.341 -16.274 23.160 -3.081 -0.815 1.573 H101 0ZE 53 0ZE H102 H102 H 0 0 N N N 16.160 -16.646 21.614 -4.726 -1.452 1.808 H102 0ZE 54 0ZE H12 H12 H 0 1 N N N 17.868 -18.621 21.629 -1.760 -1.500 -0.271 H12 0ZE 55 0ZE H13 H13 H 0 1 N N N 18.211 -20.954 22.427 -1.435 -3.037 -2.167 H13 0ZE 56 0ZE H14 H14 H 0 1 N N N 16.960 -21.781 24.393 -3.334 -4.345 -3.030 H14 0ZE 57 0ZE H15 H15 H 0 1 N N N 15.319 -20.305 25.543 -5.557 -4.117 -1.997 H15 0ZE 58 0ZE H16 H16 H 0 1 N N N 14.978 -17.986 24.726 -5.880 -2.586 -0.096 H16 0ZE 59 0ZE H H H 0 1 N N N 16.010 -10.838 20.796 -0.989 1.031 0.911 H 0ZE 60 0ZE HA HA H 0 1 N N N 13.967 -12.598 19.407 0.905 -0.116 -1.006 HA 0ZE 61 0ZE HB2 HB2 H 0 1 N N N 13.746 -9.840 20.843 1.767 1.409 1.490 HB2 0ZE 62 0ZE HB3 HB3 H 0 1 N N N 12.403 -10.557 19.932 2.836 0.336 0.554 HB3 0ZE 63 0ZE HG2 HG2 H 0 1 N N N 12.658 -12.699 21.249 2.349 1.727 -1.487 HG2 0ZE 64 0ZE HG3 HG3 H 0 1 N N N 13.979 -11.914 22.211 1.426 2.846 -0.455 HG3 0ZE 65 0ZE HD2 HD2 H 0 1 N N N 12.500 -10.461 23.225 3.482 3.169 0.951 HD2 0ZE 66 0ZE HD3 HD3 H 0 1 N N N 11.188 -10.853 22.066 4.385 2.148 -0.193 HD3 0ZE 67 0ZE HE HE H 0 1 N N N 12.049 -13.262 23.429 3.083 4.244 -1.606 HE 0ZE 68 0ZE HH11 HH11 H 0 0 N N N 9.755 -10.535 25.291 5.770 3.529 0.496 HH11 0ZE 69 0ZE HH12 HH12 H 0 0 N N N 11.114 -10.127 24.299 6.691 4.861 0.049 HH12 0ZE 70 0ZE HH21 HH21 H 0 0 N N N 9.074 -12.828 25.420 4.318 6.175 -2.108 HH21 0ZE 71 0ZE HH22 HH22 H 0 0 N N N 9.955 -14.018 24.521 5.894 6.330 -1.546 HH22 0ZE 72 0ZE H3 H3 H 0 1 N N N 19.427 -10.796 16.136 2.279 -5.485 -1.209 H3 0ZE 73 0ZE H4 H4 H 0 1 N N N 20.230 -12.129 14.182 4.479 -6.520 -1.128 H4 0ZE 74 0ZE H51 H51 H 0 1 N N N 18.705 -13.737 13.062 6.323 -5.452 0.102 H5 0ZE 75 0ZE H6 H6 H 0 1 N N N 16.317 -13.928 13.828 5.958 -3.319 1.265 H6 0ZE 76 0ZE H37 H37 H 0 1 N Y N 15.105 -9.915 18.812 -0.346 -1.554 0.631 H37 0ZE 77 0ZE H38 H38 H 0 1 N N N 13.820 -9.719 17.025 1.269 -0.161 2.601 H38 0ZE 78 # # 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 0ZE C1 O1 DOUB N N 1 0ZE C1 C2 SING N N 2 0ZE C1 N SING N N 3 0ZE C2 C3 SING N N 4 0ZE C2 N1 SING N N 5 0ZE C2 H2 SING N N 6 0ZE C3 C4 SING N N 7 0ZE C3 H31 SING N N 8 0ZE C3 H32 SING N N 9 0ZE C4 C5 SING N N 10 0ZE C4 H41 SING N N 11 0ZE C4 H42 SING N N 12 0ZE C5 C6 SING N N 13 0ZE C5 N1 SING N N 14 0ZE C5 H5 SING N N 15 0ZE C6 C7 SING N N 16 0ZE C6 H61 SING N N 17 0ZE C6 H62 SING N N 18 0ZE C7 C8 SING N N 19 0ZE C7 H71 SING N N 20 0ZE C7 H72 SING N N 21 0ZE C8 C9 SING N N 22 0ZE C8 N2 SING N N 23 0ZE C8 C10 SING N N 24 0ZE C9 O2 DOUB N N 25 0ZE C9 N1 SING N N 26 0ZE N2 HN21 SING N N 27 0ZE N2 HN22 SING N N 28 0ZE C10 C11 SING N N 29 0ZE C10 H101 SING N N 30 0ZE C10 H102 SING N N 31 0ZE C11 C12 DOUB Y N 32 0ZE C11 C16 SING Y N 33 0ZE C12 C13 SING Y N 34 0ZE C12 H12 SING N N 35 0ZE C13 C14 DOUB Y N 36 0ZE C13 H13 SING N N 37 0ZE C14 C15 SING Y N 38 0ZE C14 H14 SING N N 39 0ZE C15 C16 DOUB Y N 40 0ZE C15 H15 SING N N 41 0ZE C16 H16 SING N N 42 0ZE N CA SING N N 43 0ZE N H SING N N 44 0ZE CA C SING N N 45 0ZE CA CB SING N N 46 0ZE CA HA SING N N 47 0ZE C O SING N N 48 0ZE C C17 SING N N 49 0ZE CB CG SING N N 50 0ZE CB HB2 SING N N 51 0ZE CB HB3 SING N N 52 0ZE CG CD SING N N 53 0ZE CG HG2 SING N N 54 0ZE CG HG3 SING N N 55 0ZE CD NE SING N N 56 0ZE CD HD2 SING N N 57 0ZE CD HD3 SING N N 58 0ZE NE CZ SING N N 59 0ZE NE HE SING N N 60 0ZE CZ NH1 SING N N 61 0ZE CZ NH2 DOUB N N 62 0ZE NH1 HH11 SING N N 63 0ZE NH1 HH12 SING N N 64 0ZE NH2 HH21 SING N N 65 0ZE NH2 HH22 SING N N 66 0ZE C17 N11 DOUB Y N 67 0ZE C17 S1 SING Y N 68 0ZE N11 C21 SING Y N 69 0ZE C21 C31 DOUB Y N 70 0ZE C21 C71 SING Y N 71 0ZE C31 C41 SING Y N 72 0ZE C31 H3 SING N N 73 0ZE C41 C51 DOUB Y N 74 0ZE C41 H4 SING N N 75 0ZE C51 C61 SING Y N 76 0ZE C51 H51 SING N N 77 0ZE C61 C71 DOUB Y N 78 0ZE C61 H6 SING N N 79 0ZE C71 S1 SING Y N 80 0ZE C H37 SING N N 81 0ZE O H38 SING N N 82 # # 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 0ZE SMILES ACDLabs 12.01 "O=C4N1C(CCC1C(=O)NC(CCCNC(=[NH2+])\N)C(O)c2nc3ccccc3s2)CCC4(N)Cc5ccccc5" 0ZE SMILES_CANONICAL CACTVS 3.370 "NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sc5ccccc5n4" 0ZE SMILES CACTVS 3.370 "NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CC[CH]2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)c4sc5ccccc5n4" 0ZE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](c4nc5ccccc5s4)O)N" 0ZE SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC2(CCC3CCC(N3C2=O)C(=O)NC(CCCNC(=[NH2+])N)C(c4nc5ccccc5s4)O)N" 0ZE InChI InChI 1.03 "InChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/p+1/t19-,21+,22+,24+,29+/m1/s1" 0ZE InChIKey InChI 1.03 DKILHAQNHIMEGI-ICSWELKVSA-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 0ZE "SYSTEMATIC NAME" ACDLabs 12.01 "amino{[(4S,5S)-4-({[(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizin-3-yl]carbonyl}amino)-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]amino}methaniminium (non-preferred name)" 0ZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-benzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]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 0ZE "Create component" 2008-08-05 RCSB 0ZE "Modify aromatic_flag" 2011-06-04 RCSB 0ZE "Modify descriptor" 2011-06-04 RCSB 0ZE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0ZE _pdbx_chem_comp_synonyms.name MOL-168 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##