data_WAA # _chem_comp.id WAA _chem_comp.name ;(2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H40 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-Abietoyl-L-Tryptophan _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _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 488.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WAA _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 6JLV _chem_comp.pdbx_subcomponent_list ? _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 WAA O1 O1 O 0 1 N N N 2.690 -9.101 28.538 0.845 1.577 1.106 O1 WAA 1 WAA C1 C1 C 0 1 N N N 2.498 -7.903 28.662 1.237 1.060 0.082 C1 WAA 2 WAA C2 C2 C 0 1 N N R 3.483 -6.895 28.063 0.254 0.341 -0.832 C2 WAA 3 WAA C3 C3 C 0 1 N N N 4.652 -7.682 27.461 0.753 -1.093 -0.999 C3 WAA 4 WAA C4 C4 C 0 1 N N N 3.985 -5.985 29.187 0.306 1.056 -2.185 C4 WAA 5 WAA C5 C5 C 0 1 N N N 4.764 -4.788 28.648 -0.798 0.543 -3.104 C5 WAA 6 WAA C6 C6 C 0 1 N N N 3.959 -3.990 27.646 -2.155 0.830 -2.463 C6 WAA 7 WAA C7 C7 C 0 1 N N R 3.428 -4.819 26.479 -2.287 0.084 -1.136 C7 WAA 8 WAA C8 C8 C 0 1 N N N 4.547 -5.135 25.468 -2.420 -1.417 -1.380 C8 WAA 9 WAA C9 C9 C 0 1 N N R 2.710 -6.055 27.039 -1.122 0.420 -0.206 C9 WAA 10 WAA C10 C10 C 0 1 N N N 2.057 -6.914 25.947 -1.224 -0.429 1.058 C10 WAA 11 WAA C11 C11 C 0 1 N N N 1.279 -6.039 24.987 -2.619 -0.408 1.620 C11 WAA 12 WAA C12 C12 C 0 1 N N N 1.407 -4.696 24.906 -3.667 0.064 0.971 C12 WAA 13 WAA C13 C13 C 0 1 N N N 0.582 -3.902 23.964 -4.986 0.086 1.646 C13 WAA 14 WAA C14 C14 C 0 1 N N R 2.335 -3.955 25.818 -3.562 0.598 -0.431 C14 WAA 15 WAA C15 C15 C 0 1 N N N 2.817 -2.698 25.101 -4.817 0.310 -1.227 C15 WAA 16 WAA C16 C16 C 0 1 N N N 1.659 -1.795 24.732 -5.733 -0.686 -0.531 C16 WAA 17 WAA C17 C17 C 0 1 N N N 0.644 -2.547 23.908 -6.032 -0.292 0.896 C17 WAA 18 WAA C18 C18 C 0 1 N N N -0.336 -1.777 23.033 -7.436 -0.320 1.449 C18 WAA 19 WAA C19 C19 C 0 1 N N N -1.269 -0.897 23.881 -8.324 0.623 0.635 C19 WAA 20 WAA C20 C20 C 0 1 N N N 0.408 -0.948 21.989 -7.989 -1.744 1.361 C20 WAA 21 WAA N N1 N 0 1 N N N 1.378 -7.423 29.212 2.541 1.127 -0.251 N WAA 22 WAA CA C21 C 0 1 N N S 0.239 -8.230 29.588 3.486 1.824 0.625 CA WAA 23 WAA C C22 C 0 1 N N N -1.005 -7.376 29.542 3.478 3.296 0.302 C WAA 24 WAA O O2 O 0 1 N N N -0.882 -6.140 29.256 2.756 3.719 -0.570 O WAA 25 WAA CB C23 C 0 1 N N N 0.414 -8.938 30.923 4.893 1.262 0.407 CB WAA 26 WAA CG C24 C 0 1 Y N N 0.491 -7.935 32.046 4.931 -0.179 0.846 CG WAA 27 WAA CD1 C25 C 0 1 Y N N 1.627 -7.233 32.419 5.319 -0.638 2.046 CD1 WAA 28 WAA CD2 C26 C 0 1 Y N N -0.525 -7.513 32.908 4.547 -1.344 0.045 CD2 WAA 29 WAA NE1 N2 N 0 1 Y N N 1.323 -6.424 33.471 5.220 -2.003 2.078 NE1 WAA 30 WAA CE2 C27 C 0 1 Y N N 0.013 -6.588 33.792 4.751 -2.466 0.869 CE2 WAA 31 WAA CE3 C28 C 0 1 Y N N -1.872 -7.902 33.007 4.066 -1.512 -1.255 CE3 WAA 32 WAA CZ2 C29 C 0 1 Y N N -0.812 -6.016 34.764 4.468 -3.735 0.374 CZ2 WAA 33 WAA CZ3 C30 C 0 1 Y N N -2.692 -7.330 34.000 3.795 -2.768 -1.720 CZ3 WAA 34 WAA CH2 C31 C 0 1 Y N N -2.160 -6.389 34.875 3.993 -3.878 -0.911 CH2 WAA 35 WAA OXT O3 O 0 1 N N N -2.078 -7.972 29.727 4.271 4.137 0.984 OXT WAA 36 WAA H1 H1 H 0 1 N N N 5.155 -8.256 28.253 0.709 -1.607 -0.039 H1 WAA 37 WAA H2 H2 H 0 1 N N N 4.273 -8.372 26.693 0.124 -1.615 -1.720 H2 WAA 38 WAA H3 H3 H 0 1 N N N 5.368 -6.983 27.005 1.783 -1.080 -1.357 H3 WAA 39 WAA H4 H4 H 0 1 N N N 3.121 -5.618 29.760 0.181 2.129 -2.028 H4 WAA 40 WAA H5 H5 H 0 1 N N N 4.642 -6.568 29.849 1.280 0.877 -2.647 H5 WAA 41 WAA H6 H6 H 0 1 N N N 5.679 -5.152 28.158 -0.740 1.072 -4.062 H6 WAA 42 WAA H7 H7 H 0 1 N N N 5.034 -4.132 29.489 -0.680 -0.520 -3.293 H7 WAA 43 WAA H8 H8 H 0 1 N N N 4.601 -3.194 27.241 -2.251 1.902 -2.288 H8 WAA 44 WAA H9 H9 H 0 1 N N N 3.102 -3.540 28.169 -2.946 0.508 -3.142 H9 WAA 45 WAA H10 H10 H 0 1 N N N 5.318 -5.751 25.954 -2.475 -1.937 -0.423 H10 WAA 46 WAA H11 H11 H 0 1 N N N 4.125 -5.684 24.613 -3.327 -1.613 -1.952 H11 WAA 47 WAA H12 H12 H 0 1 N N N 4.997 -4.196 25.114 -1.554 -1.772 -1.938 H12 WAA 48 WAA H13 H13 H 0 1 N N N 1.862 -5.644 27.607 -1.271 1.482 0.116 H13 WAA 49 WAA H14 H14 H 0 1 N N N 1.373 -7.637 26.415 -0.950 -1.462 0.869 H14 WAA 50 WAA H15 H15 H 0 1 N N N 2.839 -7.454 25.393 -0.552 -0.027 1.822 H15 WAA 51 WAA H16 H16 H 0 1 N N N 0.576 -6.520 24.323 -2.770 -0.804 2.612 H16 WAA 52 WAA H17 H17 H 0 1 N N N -0.092 -4.420 23.298 -5.099 0.388 2.680 H17 WAA 53 WAA H18 H18 H 0 1 N N N 1.710 -3.595 26.649 -3.461 1.684 -0.356 H18 WAA 54 WAA H19 H19 H 0 1 N N N 3.349 -2.991 24.184 -5.370 1.248 -1.355 H19 WAA 55 WAA H20 H20 H 0 1 N N N 3.502 -2.149 25.763 -4.566 -0.065 -2.216 H20 WAA 56 WAA H21 H21 H 0 1 N N N 2.037 -0.941 24.150 -6.671 -0.745 -1.083 H21 WAA 57 WAA H22 H22 H 0 1 N N N 1.179 -1.428 25.651 -5.262 -1.668 -0.535 H22 WAA 58 WAA H23 H23 H 0 1 N N N -0.960 -2.509 22.500 -7.423 0.001 2.490 H23 WAA 59 WAA H24 H24 H 0 1 N N N -1.790 -1.521 24.622 -9.338 0.602 1.035 H24 WAA 60 WAA H25 H25 H 0 1 N N N -0.677 -0.129 24.400 -7.929 1.637 0.698 H25 WAA 61 WAA H26 H26 H 0 1 N N N -2.008 -0.411 23.228 -8.337 0.302 -0.406 H26 WAA 62 WAA H27 H27 H 0 1 N N N 1.066 -1.604 21.400 -8.002 -2.065 0.320 H27 WAA 63 WAA H28 H28 H 0 1 N N N -0.319 -0.462 21.321 -7.356 -2.416 1.941 H28 WAA 64 WAA H29 H29 H 0 1 N N N 1.013 -0.180 22.494 -9.003 -1.765 1.761 H29 WAA 65 WAA H30 H30 H 0 1 N N N 1.324 -6.438 29.375 2.854 0.713 -1.071 H30 WAA 66 WAA H31 H31 H 0 1 N N N 0.118 -9.014 28.826 3.193 1.678 1.664 H31 WAA 67 WAA H32 H32 H 0 1 N N N -0.442 -9.607 31.093 5.151 1.327 -0.650 H32 WAA 68 WAA H33 H33 H 0 1 N N N 1.342 -9.529 30.901 5.609 1.839 0.992 H33 WAA 69 WAA H34 H34 H 0 1 N N N 2.597 -7.315 31.951 5.659 -0.022 2.865 H34 WAA 70 WAA H35 H35 H 0 1 N N N 1.961 -5.808 33.933 5.445 -2.560 2.839 H35 WAA 71 WAA H36 H36 H 0 1 N N N -2.277 -8.636 32.325 3.908 -0.653 -1.890 H36 WAA 72 WAA H37 H37 H 0 1 N N N -0.407 -5.277 35.439 4.620 -4.605 0.996 H37 WAA 73 WAA H38 H38 H 0 1 N N N -3.729 -7.621 34.081 3.422 -2.898 -2.726 H38 WAA 74 WAA H39 H39 H 0 1 N N N -2.783 -5.946 35.638 3.774 -4.864 -1.293 H39 WAA 75 WAA H40 H40 H 0 1 N N N -2.801 -7.364 29.623 4.231 5.072 0.741 H40 WAA 76 # # 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 WAA C20 C18 SING N N 1 WAA C18 C19 SING N N 2 WAA C18 C17 SING N N 3 WAA C17 C13 DOUB N N 4 WAA C17 C16 SING N N 5 WAA C13 C12 SING N N 6 WAA C16 C15 SING N N 7 WAA C12 C11 DOUB N N 8 WAA C12 C14 SING N N 9 WAA C11 C10 SING N N 10 WAA C15 C14 SING N N 11 WAA C8 C7 SING N N 12 WAA C14 C7 SING N N 13 WAA C10 C9 SING N N 14 WAA C7 C9 SING N N 15 WAA C7 C6 SING N N 16 WAA C9 C2 SING N N 17 WAA C3 C2 SING N N 18 WAA C6 C5 SING N N 19 WAA C2 C1 SING N N 20 WAA C2 C4 SING N N 21 WAA O1 C1 DOUB N N 22 WAA C5 C4 SING N N 23 WAA C1 N SING N N 24 WAA N CA SING N N 25 WAA O C DOUB N N 26 WAA C CA SING N N 27 WAA C OXT SING N N 28 WAA CA CB SING N N 29 WAA CB CG SING N N 30 WAA CG CD1 DOUB Y N 31 WAA CG CD2 SING Y N 32 WAA CD1 NE1 SING Y N 33 WAA CD2 CE3 SING Y N 34 WAA CD2 CE2 DOUB Y N 35 WAA CE3 CZ3 DOUB Y N 36 WAA NE1 CE2 SING Y N 37 WAA CE2 CZ2 SING Y N 38 WAA CZ3 CH2 SING Y N 39 WAA CZ2 CH2 DOUB Y N 40 WAA C3 H1 SING N N 41 WAA C3 H2 SING N N 42 WAA C3 H3 SING N N 43 WAA C4 H4 SING N N 44 WAA C4 H5 SING N N 45 WAA C5 H6 SING N N 46 WAA C5 H7 SING N N 47 WAA C6 H8 SING N N 48 WAA C6 H9 SING N N 49 WAA C8 H10 SING N N 50 WAA C8 H11 SING N N 51 WAA C8 H12 SING N N 52 WAA C9 H13 SING N N 53 WAA C10 H14 SING N N 54 WAA C10 H15 SING N N 55 WAA C11 H16 SING N N 56 WAA C13 H17 SING N N 57 WAA C14 H18 SING N N 58 WAA C15 H19 SING N N 59 WAA C15 H20 SING N N 60 WAA C16 H21 SING N N 61 WAA C16 H22 SING N N 62 WAA C18 H23 SING N N 63 WAA C19 H24 SING N N 64 WAA C19 H25 SING N N 65 WAA C19 H26 SING N N 66 WAA C20 H27 SING N N 67 WAA C20 H28 SING N N 68 WAA C20 H29 SING N N 69 WAA N H30 SING N N 70 WAA CA H31 SING N N 71 WAA CB H32 SING N N 72 WAA CB H33 SING N N 73 WAA CD1 H34 SING N N 74 WAA NE1 H35 SING N N 75 WAA CE3 H36 SING N N 76 WAA CZ2 H37 SING N N 77 WAA CZ3 H38 SING N N 78 WAA CH2 H39 SING N N 79 WAA OXT H40 SING N N 80 # # 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 WAA InChI InChI 1.03 "InChI=1S/C31H40N2O3/c1-19(2)20-10-12-24-21(16-20)11-13-27-30(24,3)14-7-15-31(27,4)29(36)33-26(28(34)35)17-22-18-32-25-9-6-5-8-23(22)25/h5-6,8-9,11,16,18-19,24,26-27,32H,7,10,12-15,17H2,1-4H3,(H,33,36)(H,34,35)/t24-,26-,27+,30+,31+/m0/s1" WAA InChIKey InChI 1.03 OJEFOZMIUSTGFI-JXNLRDJHSA-N WAA SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)[C@H]2CC1" WAA SMILES CACTVS 3.385 "CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(O)=O)[CH]2CC1" WAA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C" WAA SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C" # _pdbx_chem_comp_identifier.comp_id WAA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-[[(1~{R},4~{a}~{R},4~{b}~{R},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic 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 WAA "Create component" 2019-03-15 PDBJ WAA "Initial release" 2020-03-18 RCSB WAA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id WAA _pdbx_chem_comp_synonyms.name N-Abietoyl-L-Tryptophan _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##