data_3VH # _chem_comp.id 3VH _chem_comp.name ; (3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H38 Cl N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-25 _chem_comp.pdbx_modified_date 2014-10-10 _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 676.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VH _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 4MY6 _chem_comp.pdbx_subcomponent_list "ACT 2L5 2L6 2L9" _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 3VH C32 C32 C 0 1 N N N 20.995 -8.669 -17.367 5.185 -1.541 -1.997 C ACT 1 3VH O5 O5 O 0 1 N N N 21.149 -9.741 -16.770 4.071 -1.199 -2.336 O ACT 2 3VH C33 C33 C 0 1 N N N 20.727 -8.665 -18.846 6.015 -2.411 -2.905 CH3 ACT 3 3VH CL CL CL 0 0 N N N 24.064 -9.555 -13.965 5.618 2.608 1.666 CL 2L5 4 3VH C15 C15 C 0 1 Y N N 24.472 -8.989 -15.539 6.368 2.555 0.101 C15 2L5 5 3VH C19 C19 C 0 1 Y N N 25.381 -9.758 -16.306 7.531 3.266 -0.135 C19 2L5 6 3VH C18 C18 C 0 1 Y N N 25.712 -9.281 -17.566 8.127 3.223 -1.381 C18 2L5 7 3VH C17 C17 C 0 1 Y N N 25.197 -8.091 -18.078 7.561 2.469 -2.392 C17 2L5 8 3VH C16 C16 C 0 1 Y N N 24.297 -7.318 -17.296 6.399 1.758 -2.158 C16 2L5 9 3VH C14 C14 C 0 1 Y N N 23.960 -7.750 -16.006 5.805 1.796 -0.911 C14 2L5 10 3VH C13 C13 C 0 1 N N N 22.981 -6.954 -15.166 4.538 1.020 -0.655 C13 2L5 11 3VH C12 C12 C 0 1 N N S 21.523 -7.453 -15.296 4.876 -0.285 0.068 C12 2L5 12 3VH N4 N4 N 0 1 N N N 21.070 -7.465 -16.720 5.681 -1.136 -0.811 N4 2L5 13 3VH C11 C11 C 0 1 N N N 20.640 -6.513 -14.561 3.602 -1.002 0.432 C11 2L5 14 3VH O4 O4 O 0 1 N N N 20.292 -5.471 -15.064 3.207 -1.922 -0.252 O4 2L5 15 3VH N5 N5 N 0 1 N N N 20.274 -6.810 -13.272 2.901 -0.621 1.519 N5 2L6 16 3VH C30 C30 C 0 1 N N N 20.616 -8.060 -12.567 3.264 0.477 2.434 C30 2L6 17 3VH C29 C29 C 0 1 N N N 20.300 -7.725 -11.104 2.565 0.126 3.771 C29 2L6 18 3VH C34 C34 C 0 1 N N N 19.175 -6.716 -11.189 1.229 -0.486 3.272 C34 2L6 19 3VH C35 C35 C 0 1 N N R 19.497 -5.861 -12.431 1.645 -1.225 1.984 C35 2L6 20 3VH C31 C31 C 0 1 N N N 20.374 -4.699 -12.072 0.577 -1.041 0.937 C31 2L6 21 3VH O3 O3 O 0 1 N N N 21.616 -4.711 -12.036 0.493 -0.000 0.321 O3 2L6 22 3VH N3 N3 N 0 1 N N N 19.734 -3.542 -11.777 -0.282 -2.049 0.695 N3 2L6 23 3VH C26 C26 C 0 1 N N N 18.234 -5.431 -13.155 1.859 -2.678 2.289 C26 2L6 24 3VH C28 C28 C 0 1 N N N 17.638 -4.243 -12.903 0.949 -3.591 2.100 C28 2L6 25 3VH C27 C27 C 0 1 N N S 18.285 -3.306 -11.912 -0.404 -3.246 1.551 C27 2L6 26 3VH C24 C24 C 0 1 N N N 18.155 -1.821 -12.247 -0.902 -4.353 0.594 C24 2L6 27 3VH C9 C9 C 0 1 N N N 19.378 -1.216 -11.535 -1.908 -3.555 -0.283 C9 2L6 28 3VH C10 C10 C 0 1 N N S 20.460 -2.303 -11.482 -1.217 -2.179 -0.427 C10 2L6 29 3VH C20 C20 C 0 1 N N N 21.089 -2.376 -10.114 -2.246 -1.079 -0.367 C20 2L6 30 3VH O6 O6 O 0 1 N N N 20.727 -3.225 -9.294 -2.207 -0.260 0.526 O6 2L6 31 3VH N2 N2 N 0 1 N N N 22.092 -1.486 -9.807 -3.209 -1.006 -1.307 N2 2L9 32 3VH C22 C22 C 0 1 N N N 22.716 -0.527 -10.789 -3.391 -1.930 -2.449 C22 2L9 33 3VH C23 C23 C 0 1 N N N 24.105 -0.248 -10.250 -4.670 -1.480 -3.203 C23 2L9 34 3VH C8 C8 C 0 1 N N R 23.819 -0.306 -8.745 -5.413 -0.677 -2.122 C8 2L9 35 3VH C21 C21 C 0 1 N N S 22.840 -1.482 -8.556 -4.269 -0.004 -1.382 C21 2L9 36 3VH C25 C25 C 0 1 N N N 21.974 -1.259 -7.343 -4.697 0.604 -0.101 C25 2L9 37 3VH O7 O7 O 0 1 N N N 20.750 -0.978 -7.384 -4.263 0.200 0.957 O7 2L9 38 3VH C7 C7 C 0 1 N N N 25.010 -0.509 -7.873 -6.485 0.203 -2.583 C7 2L9 39 3VH C6 C6 C 0 1 N N N 25.073 -1.199 -6.711 -6.752 1.424 -2.293 C6 2L9 40 3VH C5 C5 C 0 1 N N S 23.996 -1.944 -6.000 -5.959 2.325 -1.393 C5 2L9 41 3VH C4 C4 C 0 1 N N N 24.305 -1.991 -4.497 -6.826 3.487 -0.966 C4 2L9 42 3VH C3 C3 C 0 1 N N N 23.031 -1.620 -3.772 -7.011 3.464 0.324 C3 2L9 43 3VH C2 C2 C 0 1 N N S 21.963 -1.271 -4.816 -6.286 2.290 0.932 C2 2L9 44 3VH N1 N1 N 0 1 N N N 22.611 -1.386 -6.138 -5.578 1.617 -0.144 N1 2L9 45 3VH C1 C1 C 0 1 N N N 21.524 0.130 -4.554 -7.276 1.337 1.550 C1 2L9 46 3VH O2 O2 O 0 1 N N N 20.506 0.310 -3.807 -8.064 1.747 2.557 O2 2L9 47 3VH O1 O1 O 0 1 N N N 22.198 1.057 -5.085 -7.360 0.204 1.140 O1 2L9 48 3VH H9 H9 H 0 1 N N N 20.704 -9.700 -19.218 5.453 -2.630 -3.813 H1 ACT 49 3VH H10 H10 H 0 1 N N N 19.757 -8.184 -19.042 6.936 -1.890 -3.165 H2 ACT 50 3VH H11 H11 H 0 1 N N N 21.523 -8.108 -19.361 6.256 -3.343 -2.393 H3 ACT 51 3VH H1 H1 H 0 1 N N N 25.799 -10.678 -15.926 7.972 3.855 0.655 H1 2L5 52 3VH H2 H2 H 0 1 N N N 26.396 -9.854 -18.174 9.035 3.778 -1.565 H2 2L5 53 3VH H3 H3 H 0 1 N N N 25.481 -7.758 -19.065 8.028 2.436 -3.366 H3 2L5 54 3VH H4 H4 H 0 1 N N N 23.876 -6.406 -17.692 5.957 1.170 -2.949 H4 2L5 55 3VH H5 H5 H 0 1 N N N 23.284 -7.029 -14.111 3.867 1.615 -0.036 H5 2L5 56 3VH H6 H6 H 0 1 N N N 23.021 -5.902 -15.485 4.053 0.794 -1.605 H6 2L5 57 3VH H7 H7 H 0 1 N N N 21.444 -8.463 -14.867 5.440 -0.063 0.974 H7 2L5 58 3VH H8 H8 H 0 1 N N N 20.828 -6.615 -17.188 6.572 -1.409 -0.540 H8 2L5 59 3VH H12 H12 H 0 1 N N N 19.998 -8.897 -12.924 4.345 0.515 2.570 H12 2L6 60 3VH H13 H13 H 0 1 N N N 21.680 -8.308 -12.695 2.895 1.428 2.051 H13 2L6 61 3VH H14 H14 H 0 1 N N N 19.977 -8.624 -10.559 3.143 -0.606 4.335 H14 2L6 62 3VH H15 H15 H 0 1 N N N 21.178 -7.289 -10.605 2.386 1.022 4.365 H15 2L6 63 3VH H16 H16 H 0 1 N N N 19.149 -6.090 -10.285 0.826 -1.184 4.007 H16 2L6 64 3VH H17 H17 H 0 1 N N N 18.208 -7.225 -11.311 0.505 0.297 3.049 H17 2L6 65 3VH H18 H18 H 0 1 N N N 17.800 -6.091 -13.891 2.816 -2.983 2.686 H18 2L6 66 3VH H19 H19 H 0 1 N N N 16.719 -3.971 -13.400 1.174 -4.619 2.343 H19 2L6 67 3VH H20 H20 H 0 1 N N N 17.814 -3.471 -10.932 -1.115 -3.073 2.359 H20 2L6 68 3VH H21 H21 H 0 1 N N N 18.202 -1.652 -13.333 -0.085 -4.749 -0.008 H21 2L6 69 3VH H22 H22 H 0 1 N N N 17.217 -1.404 -11.851 -1.405 -5.150 1.142 H22 2L6 70 3VH H23 H23 H 0 1 N N N 19.747 -0.345 -12.096 -2.033 -4.028 -1.257 H23 2L6 71 3VH H24 H24 H 0 1 N N N 19.105 -0.907 -10.515 -2.868 -3.454 0.224 H24 2L6 72 3VH H25 H25 H 0 1 N N N 21.227 -2.106 -12.245 -0.674 -2.133 -1.371 H25 2L6 73 3VH H26 H26 H 0 1 N N N 22.131 0.403 -10.844 -2.529 -1.872 -3.114 H26 2L9 74 3VH H27 H27 H 0 1 N N N 22.775 -0.983 -11.788 -3.513 -2.950 -2.085 H27 2L9 75 3VH H28 H28 H 0 1 N N N 24.826 -1.019 -10.559 -4.419 -0.848 -4.054 H28 2L9 76 3VH H29 H29 H 0 1 N N N 24.472 0.742 -10.559 -5.258 -2.342 -3.520 H29 2L9 77 3VH H30 H30 H 0 1 N N N 23.309 0.623 -8.449 -5.859 -1.395 -1.434 H30 2L9 78 3VH H31 H31 H 0 1 N N N 23.409 -2.417 -8.443 -3.908 0.805 -2.017 H31 2L9 79 3VH H32 H32 H 0 1 N N N 25.930 -0.052 -8.207 -7.167 -0.251 -3.286 H32 2L9 80 3VH H33 H33 H 0 1 N N N 26.040 -1.212 -6.231 -7.639 1.847 -2.742 H33 2L9 81 3VH H34 H34 H 0 1 N N N 23.988 -2.979 -6.373 -5.077 2.692 -1.918 H34 2L9 82 3VH H35 H35 H 0 1 N N N 25.253 -2.242 -4.043 -7.233 4.231 -1.635 H35 2L9 83 3VH H36 H36 H 0 1 N N N 22.896 -1.604 -2.701 -7.599 4.182 0.877 H36 2L9 84 3VH H37 H37 H 0 1 N N N 21.114 -1.966 -4.734 -5.582 2.638 1.688 H37 2L9 85 3VH H38 H38 H 0 1 N N N 20.340 1.241 -3.716 -8.683 1.100 2.921 H38 2L9 86 # # 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 3VH C33 C32 SING N N 1 3VH C17 C18 DOUB Y N 2 3VH C17 C16 SING Y N 3 3VH C18 C19 SING Y N 4 3VH C32 O5 DOUB N N 5 3VH C32 N4 SING N N 6 3VH C16 C14 DOUB Y N 7 3VH N4 C12 SING N N 8 3VH C19 C15 DOUB Y N 9 3VH C14 C15 SING Y N 10 3VH C14 C13 SING N N 11 3VH C15 CL SING N N 12 3VH C12 C13 SING N N 13 3VH C12 C11 SING N N 14 3VH O4 C11 DOUB N N 15 3VH C11 N5 SING N N 16 3VH N5 C30 SING N N 17 3VH N5 C35 SING N N 18 3VH C26 C28 DOUB N N 19 3VH C26 C35 SING N N 20 3VH C28 C27 SING N N 21 3VH C30 C29 SING N N 22 3VH C35 C31 SING N N 23 3VH C35 C34 SING N N 24 3VH C24 C27 SING N N 25 3VH C24 C9 SING N N 26 3VH C31 O3 DOUB N N 27 3VH C31 N3 SING N N 28 3VH C27 N3 SING N N 29 3VH N3 C10 SING N N 30 3VH C9 C10 SING N N 31 3VH C10 C20 SING N N 32 3VH C34 C29 SING N N 33 3VH C22 C23 SING N N 34 3VH C22 N2 SING N N 35 3VH C23 C8 SING N N 36 3VH C20 N2 SING N N 37 3VH C20 O6 DOUB N N 38 3VH N2 C21 SING N N 39 3VH C8 C21 SING N N 40 3VH C8 C7 SING N N 41 3VH C21 C25 SING N N 42 3VH C7 C6 DOUB N N 43 3VH O7 C25 DOUB N N 44 3VH C25 N1 SING N N 45 3VH C6 C5 SING N N 46 3VH N1 C5 SING N N 47 3VH N1 C2 SING N N 48 3VH C5 C4 SING N N 49 3VH O1 C1 DOUB N N 50 3VH C2 C1 SING N N 51 3VH C2 C3 SING N N 52 3VH C1 O2 SING N N 53 3VH C4 C3 DOUB N N 54 3VH C19 H1 SING N N 55 3VH C18 H2 SING N N 56 3VH C17 H3 SING N N 57 3VH C16 H4 SING N N 58 3VH C13 H5 SING N N 59 3VH C13 H6 SING N N 60 3VH C12 H7 SING N N 61 3VH N4 H8 SING N N 62 3VH C33 H9 SING N N 63 3VH C33 H10 SING N N 64 3VH C33 H11 SING N N 65 3VH C30 H12 SING N N 66 3VH C30 H13 SING N N 67 3VH C29 H14 SING N N 68 3VH C29 H15 SING N N 69 3VH C34 H16 SING N N 70 3VH C34 H17 SING N N 71 3VH C26 H18 SING N N 72 3VH C28 H19 SING N N 73 3VH C27 H20 SING N N 74 3VH C24 H21 SING N N 75 3VH C24 H22 SING N N 76 3VH C9 H23 SING N N 77 3VH C9 H24 SING N N 78 3VH C10 H25 SING N N 79 3VH C22 H26 SING N N 80 3VH C22 H27 SING N N 81 3VH C23 H28 SING N N 82 3VH C23 H29 SING N N 83 3VH C8 H30 SING N N 84 3VH C21 H31 SING N N 85 3VH C7 H32 SING N N 86 3VH C6 H33 SING N N 87 3VH C5 H34 SING N N 88 3VH C4 H35 SING N N 89 3VH C3 H36 SING N N 90 3VH C2 H37 SING N N 91 3VH O2 H38 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 3VH SMILES ACDLabs 12.01 "O=C(O)C2C=CC1C=CC7C(C(=O)N12)N(C(=O)C4N3C(=O)C6(C=CC3CC4)N(C(=O)C(NC(=O)C)Cc5ccccc5Cl)CCC6)CC7" 3VH InChI InChI 1.03 "InChI=1S/C35H38ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,10,12-13,16,21,23-24,26-29H,4,9,11,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1" 3VH InChIKey InChI 1.03 PORJLWGURWUCLW-QHVDBZGRSA-N 3VH SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7C=C[C@H](N7C(=O)[C@@H]56)C(O)=O" 3VH SMILES CACTVS 3.385 "CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7C=C[CH](N7C(=O)[CH]56)C(O)=O" 3VH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@@H](C=C6)C=C[C@H]7C(=O)O" 3VH SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCC6C5C(=O)N7C(C=C6)C=CC7C(=O)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 3VH "SYSTEMATIC NAME" ACDLabs 12.01 "(3aR,5aS,8S,10aS)-1-({(3S,6R,8aS)-1'-[(2S)-2-(acetylamino)-3-(2-chlorophenyl)propanoyl]-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidin]-3-yl}carbonyl)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid (non-preferred name)" 3VH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-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 3VH "Create component" 2013-11-25 RCSB 3VH "Initial release" 2014-10-15 RCSB ##