data_39V # _chem_comp.id 39V _chem_comp.name "N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H40 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-13 _chem_comp.pdbx_modified_date 2014-07-18 _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 620.737 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39V _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 4QLT _chem_comp.pdbx_subcomponent_list "38U DAL TRP 39C" _chem_comp.pdbx_processing_site PDBJ # 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 39V C59 C59 C 0 1 N N N 11.449 -138.624 23.895 6.688 0.208 -2.398 C59 38U 1 39V C58 C58 C 0 1 N N N 11.639 -137.126 23.965 6.313 -0.557 -1.156 C58 38U 2 39V C57 C57 C 0 1 Y N N 12.172 -136.535 25.006 7.140 -1.603 -0.539 C57 38U 3 39V C56 C56 C 0 1 Y N N 12.574 -137.006 26.168 8.387 -2.135 -0.892 C56 38U 4 39V C55 C55 C 0 1 Y N N 13.110 -136.206 27.144 8.950 -3.131 -0.123 C55 38U 5 39V C54 C54 C 0 1 Y N N 13.210 -134.881 26.869 8.291 -3.609 0.996 C54 38U 6 39V C53 C53 C 0 1 Y N N 12.762 -134.450 25.642 7.058 -3.089 1.353 C53 38U 7 39V C52 C52 C 0 1 Y N N 12.252 -135.261 24.738 6.485 -2.095 0.595 C52 38U 8 39V C51 C51 C 0 1 N N N 11.736 -135.033 23.479 5.187 -1.334 0.708 C51 38U 9 39V C50 C50 C 0 1 N N N 11.346 -136.256 23.028 5.179 -0.372 -0.457 C50 38U 10 39V C2 C2 C 0 1 N N N 10.798 -136.527 21.852 4.120 0.587 -0.775 C2 38U 11 39V O3 O3 O 0 1 N N N 10.577 -137.659 21.530 4.227 1.313 -1.746 O3 38U 12 39V N1 N1 N 0 1 N N N 10.545 -135.521 21.059 3.025 0.666 0.007 N DAL 13 39V C11 C11 C 0 1 N N R 9.916 -135.606 19.745 1.964 1.625 -0.311 CA DAL 14 39V C12 C12 C 0 1 N N N 8.857 -136.664 19.704 2.312 2.988 0.291 CB DAL 15 39V C13 C13 C 0 1 N N N 10.921 -135.758 18.645 0.659 1.140 0.265 C DAL 16 39V O14 O14 O 0 1 N N N 11.875 -135.025 18.649 0.658 0.397 1.224 O DAL 17 39V N15 N15 N 0 1 N N N 10.688 -136.628 17.680 -0.507 1.533 -0.285 N TRP 18 39V C16 C16 C 0 1 N N S 11.606 -136.777 16.566 -1.776 1.155 0.343 CA TRP 19 39V C26 C26 C 0 1 N N N 10.781 -136.841 15.329 -2.216 -0.188 -0.181 C TRP 20 39V O27 O27 O 0 1 N N N 9.663 -137.274 15.403 -1.536 -0.772 -0.998 O TRP 21 39V C17 C17 C 0 1 N N N 12.482 -138.019 16.705 -2.840 2.205 0.013 CB TRP 22 39V C66 C66 C 0 1 Y N N 13.526 -137.696 17.752 -2.464 3.518 0.649 CG TRP 23 39V C65 C65 C 0 1 Y N N 13.288 -137.747 19.030 -2.845 3.958 1.858 CD1 TRP 24 39V C67 C67 C 0 1 Y N N 14.747 -137.286 17.572 -1.607 4.554 0.067 CD2 TRP 25 39V N69 N69 N 0 1 Y N N 14.382 -137.379 19.644 -2.308 5.194 2.096 NE1 TRP 26 39V C68 C68 C 0 1 Y N N 15.275 -137.094 18.744 -1.545 5.588 1.019 CE2 TRP 27 39V C63 C63 C 0 1 Y N N 15.431 -137.076 16.500 -0.918 4.678 -1.141 CE3 TRP 28 39V C60 C60 C 0 1 Y N N 16.499 -136.694 18.919 -0.793 6.725 0.743 CZ2 TRP 29 39V C62 C62 C 0 1 Y N N 16.728 -136.651 16.614 -0.185 5.804 -1.392 CZ3 TRP 30 39V C61 C61 C 0 1 Y N N 17.282 -136.457 17.846 -0.120 6.826 -0.454 CH2 TRP 31 39V N28 N28 N 0 1 N N N 11.370 -136.423 14.215 -3.365 -0.739 0.258 N22 39C 32 39V C29 C29 C 0 1 N N S 10.746 -136.323 12.907 -3.792 -2.045 -0.252 C8 39C 33 39V C31 C31 C 0 1 N N N 11.571 -137.048 11.824 -4.545 -1.858 -1.544 C9 39C 34 39V O32 O32 O 0 1 N N N 12.810 -136.687 12.047 -4.944 -0.762 -1.857 O20 39C 35 39V C37 C37 C 0 1 N N R 11.486 -138.613 11.746 -4.799 -3.038 -2.445 C10 39C 36 39V C38 C38 C 0 1 N N N 10.089 -139.091 12.005 -3.588 -3.258 -3.353 C11 39C 37 39V C39 C39 C 0 1 N N N 12.375 -139.253 12.773 -6.037 -2.768 -3.303 C12 39C 38 39V O40 O40 O 0 1 N N N 12.433 -138.472 13.944 -6.347 -3.931 -4.072 O13 39C 39 39V C30 C30 C 0 1 N N N 10.759 -134.815 12.621 -4.703 -2.720 0.776 C7 39C 40 39V C41 C41 C 0 1 Y N N 9.835 -133.996 13.250 -3.915 -3.018 2.026 C6 39C 41 39V C42 C42 C 0 1 Y N N 9.895 -132.650 12.988 -3.253 -4.225 2.155 C5 39C 42 39V C43 C43 C 0 1 Y N N 9.024 -131.766 13.564 -2.531 -4.498 3.301 C4 39C 43 39V C44 C44 C 0 1 Y N N 8.077 -132.240 14.431 -2.470 -3.564 4.319 C3 39C 44 39V C45 C45 C 0 1 Y N N 8.010 -133.579 14.706 -3.131 -2.357 4.190 C2 39C 45 39V C46 C46 C 0 1 Y N N 8.883 -134.458 14.114 -3.850 -2.082 3.041 C1 39C 46 39V H4 H4 H 0 1 N N N 11.788 -139.081 24.836 7.658 -0.136 -2.759 H4 38U 47 39V H5 H5 H 0 1 N N N 10.384 -138.852 23.740 5.935 0.043 -3.168 H5 38U 48 39V H6 H6 H 0 1 N N N 12.036 -139.029 23.058 6.744 1.272 -2.167 H6 38U 49 39V H7 H7 H 0 1 N N N 12.478 -138.064 26.360 8.905 -1.766 -1.764 H7 38U 50 39V H8 H8 H 0 1 N N N 13.438 -136.612 28.089 9.912 -3.541 -0.397 H8 38U 51 39V H9 H9 H 0 1 N N N 13.626 -134.190 27.587 8.740 -4.390 1.592 H9 38U 52 39V H10 H10 H 0 1 N N N 12.832 -133.398 25.409 6.546 -3.465 2.227 H10 38U 53 39V H11 H11 H 0 1 N N N 12.505 -134.605 22.819 4.342 -2.018 0.642 H11 38U 54 39V H12 H12 H 0 1 N N N 10.876 -134.349 23.532 5.154 -0.784 1.648 H12 38U 55 39V H1 H1 H 0 1 N N N 10.806 -134.611 21.381 2.939 0.087 0.781 H DAL 56 39V H13 H13 H 0 1 N N N 9.406 -134.647 19.571 1.872 1.719 -1.393 HA DAL 57 39V H14 H14 H 0 1 N N N 8.148 -136.506 20.530 3.296 3.300 -0.062 HB1 DAL 58 39V H15 H15 H 0 1 N N N 8.321 -136.609 18.745 1.567 3.722 -0.015 HB2 DAL 59 39V H16 H16 H 0 1 N N N 9.324 -137.655 19.806 2.323 2.913 1.378 HB3 DAL 60 39V H17 H17 H 0 1 N N N 9.865 -137.194 17.717 -0.506 2.065 -1.096 H TRP 61 39V H18 H18 H 0 1 N N N 12.261 -135.895 16.512 -1.645 1.098 1.423 HA TRP 62 39V H2 H2 H 0 1 N N N 11.875 -138.878 17.027 -2.904 2.329 -1.068 HB2 TRP 63 39V H3 H3 H 0 1 N N N 12.966 -138.251 15.745 -3.805 1.877 0.399 HB3 TRP 64 39V H24 H24 H 0 1 N N N 12.359 -138.039 19.497 -3.483 3.417 2.542 HD1 TRP 65 39V H34 H34 H 0 1 N N N 14.509 -137.326 20.634 -2.443 5.714 2.904 HE1 TRP 66 39V H19 H19 H 0 1 N N N 14.988 -137.233 15.527 -0.963 3.887 -1.875 HE3 TRP 67 39V H23 H23 H 0 1 N N N 16.887 -136.552 19.917 -0.737 7.526 1.466 HZ2 TRP 68 39V H20 H20 H 0 1 N N N 17.314 -136.469 15.726 0.348 5.899 -2.326 HZ3 TRP 69 39V H22 H22 H 0 1 N N N 18.304 -136.128 17.957 0.463 7.710 -0.667 HH2 TRP 70 39V H25 H25 H 0 1 N N N 12.330 -136.152 14.282 -3.908 -0.272 0.911 H28 39C 71 39V H26 H26 H 0 1 N N N 9.714 -136.703 12.920 -2.917 -2.670 -0.428 H29 39C 72 39V H37 H37 H 0 1 N N N 10.059 -140.189 11.944 -2.706 -3.451 -2.742 H35 39C 73 39V H38 H38 H 0 1 N N N 9.772 -138.771 13.009 -3.772 -4.112 -4.005 H36 39C 74 39V H39 H39 H 0 1 N N N 9.410 -138.664 11.252 -3.422 -2.367 -3.959 H37 39C 75 39V H40 H40 H 0 1 N N N 11.978 -140.248 13.023 -6.880 -2.524 -2.657 H38 39C 76 39V H41 H41 H 0 1 N N N 13.389 -139.356 12.358 -5.839 -1.931 -3.973 H39 39C 77 39V H42 H42 H 0 1 N N N 12.586 -137.564 13.712 -7.122 -3.831 -4.641 H40 39C 78 39V H27 H27 H 0 1 N N N 11.757 -134.445 12.899 -5.532 -2.055 1.019 H45 39C 79 39V H28 H28 H 0 1 N N N 10.611 -134.693 11.538 -5.092 -3.649 0.361 H46 39C 80 39V H33 H33 H 0 1 N N N 10.649 -132.279 12.310 -3.301 -4.954 1.360 H47 39C 81 39V H32 H32 H 0 1 N N N 9.083 -130.712 13.338 -2.014 -5.441 3.402 H48 39C 82 39V H31 H31 H 0 1 N N N 7.383 -131.557 14.898 -1.906 -3.778 5.215 H49 39C 83 39V H30 H30 H 0 1 N N N 7.264 -133.947 15.395 -3.084 -1.628 4.985 H50 39C 84 39V H29 H29 H 0 1 N N N 8.817 -135.514 14.331 -4.364 -1.137 2.939 H51 39C 85 39V H36 H36 H 0 1 N N N 11.801 -138.931 10.741 -4.965 -3.929 -1.839 H32 39C 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 39V C37 C31 SING N N 1 39V C37 C38 SING N N 2 39V C37 C39 SING N N 3 39V C31 O32 DOUB N N 4 39V C31 C29 SING N N 5 39V C30 C29 SING N N 6 39V C30 C41 SING N N 7 39V C39 O40 SING N N 8 39V C29 N28 SING N N 9 39V C42 C41 SING Y N 10 39V C42 C43 DOUB Y N 11 39V C41 C46 DOUB Y N 12 39V C43 C44 SING Y N 13 39V C46 C45 SING Y N 14 39V N28 C26 SING N N 15 39V C44 C45 DOUB Y N 16 39V C26 O27 DOUB N N 17 39V C26 C16 SING N N 18 39V C63 C62 DOUB Y N 19 39V C63 C67 SING Y N 20 39V C16 C17 SING N N 21 39V C16 N15 SING N N 22 39V C62 C61 SING Y N 23 39V C17 C66 SING N N 24 39V C67 C66 SING Y N 25 39V C67 C68 DOUB Y N 26 39V N15 C13 SING N N 27 39V C66 C65 DOUB Y N 28 39V C61 C60 DOUB Y N 29 39V C13 O14 DOUB N N 30 39V C13 C11 SING N N 31 39V C68 C60 SING Y N 32 39V C68 N69 SING Y N 33 39V C65 N69 SING Y N 34 39V C12 C11 SING N N 35 39V C11 N1 SING N N 36 39V N1 C2 SING N N 37 39V O3 C2 DOUB N N 38 39V C2 C50 SING N N 39 39V C50 C51 SING N N 40 39V C50 C58 DOUB N N 41 39V C51 C52 SING N N 42 39V C59 C58 SING N N 43 39V C58 C57 SING N N 44 39V C52 C57 DOUB Y N 45 39V C52 C53 SING Y N 46 39V C57 C56 SING Y N 47 39V C53 C54 DOUB Y N 48 39V C56 C55 DOUB Y N 49 39V C54 C55 SING Y N 50 39V N1 H1 SING N N 51 39V C17 H2 SING N N 52 39V C17 H3 SING N N 53 39V C59 H4 SING N N 54 39V C59 H5 SING N N 55 39V C59 H6 SING N N 56 39V C56 H7 SING N N 57 39V C55 H8 SING N N 58 39V C54 H9 SING N N 59 39V C53 H10 SING N N 60 39V C51 H11 SING N N 61 39V C51 H12 SING N N 62 39V C11 H13 SING N N 63 39V C12 H14 SING N N 64 39V C12 H15 SING N N 65 39V C12 H16 SING N N 66 39V N15 H17 SING N N 67 39V C16 H18 SING N N 68 39V C63 H19 SING N N 69 39V C62 H20 SING N N 70 39V C61 H22 SING N N 71 39V C60 H23 SING N N 72 39V C65 H24 SING N N 73 39V N28 H25 SING N N 74 39V C29 H26 SING N N 75 39V C30 H27 SING N N 76 39V C30 H28 SING N N 77 39V C46 H29 SING N N 78 39V C45 H30 SING N N 79 39V C44 H31 SING N N 80 39V C43 H32 SING N N 81 39V C42 H33 SING N N 82 39V C37 H36 SING N N 83 39V C38 H37 SING N N 84 39V C38 H38 SING N N 85 39V C38 H39 SING N N 86 39V C39 H40 SING N N 87 39V C39 H41 SING N N 88 39V O40 H42 SING N N 89 39V N69 H34 SING N N 90 # 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 39V SMILES ACDLabs 12.01 "O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5" 39V InChI InChI 1.03 ;InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1 ; 39V InChIKey InChI 1.03 GCKVAOQLUKFJOV-BVZMXYCPSA-N 39V SMILES_CANONICAL CACTVS 3.385 "C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4" 39V SMILES CACTVS 3.385 "C[CH](CO)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C4=C(C)c5ccccc5C4" 39V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(Cc2c1cccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)C(=O)[C@H](C)CO" 39V SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C(=O)C(C)CO" # 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 39V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide" 39V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,4R)-4-methyl-5-oxidanyl-3-oxidanylidene-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-1H-indene-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 39V "Create component" 2014-07-13 PDBJ 39V "Initial release" 2014-07-23 RCSB #