data_QNG # _chem_comp.id QNG _chem_comp.name "N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H32 Cl F10 N7 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Lenacapavir _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-25 _chem_comp.pdbx_modified_date 2022-10-25 _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 968.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QNG _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 6V2F _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 QNG C01 C1 C 0 1 N N S 26.219 -13.251 -0.022 -1.054 0.098 -1.411 C01 QNG 1 QNG C02 C2 C 0 1 Y N N 24.251 -15.174 2.437 -4.240 1.737 -0.555 C02 QNG 2 QNG C03 C3 C 0 1 Y N N 25.069 -15.340 3.537 -3.971 3.099 -0.707 C03 QNG 3 QNG C04 C4 C 0 1 Y N N 26.348 -14.787 3.461 -2.708 3.496 -1.100 C04 QNG 4 QNG C05 C5 C 0 1 Y N N 25.870 -14.003 1.247 -2.084 1.168 -1.159 C05 QNG 5 QNG C07 C6 C 0 1 Y N N 28.102 -13.457 2.193 -0.371 2.886 -1.749 C07 QNG 6 QNG C08 C7 C 0 1 Y N N 29.242 -14.036 1.600 0.535 3.409 -0.811 C08 QNG 7 QNG C09 C8 C 0 1 Y N N 30.447 -13.331 1.483 1.831 3.760 -1.224 C09 QNG 8 QNG C10 C9 C 0 1 Y N N 30.529 -12.002 1.932 2.208 3.588 -2.562 C10 QNG 9 QNG C11 C10 C 0 1 Y N N 29.420 -11.394 2.501 1.307 3.074 -3.468 C11 QNG 10 QNG C12 C11 C 0 1 Y N N 28.237 -12.117 2.632 0.027 2.719 -3.068 C12 QNG 11 QNG C13 C12 C 0 1 Y N N 26.778 -14.088 2.321 -1.742 2.510 -1.331 C13 QNG 12 QNG C16 C13 C 0 1 Y N N 31.324 -14.243 0.865 2.519 4.265 -0.034 C16 QNG 13 QNG C18 C14 C 0 1 N N N 28.615 -16.396 0.896 -0.725 3.469 1.368 C18 QNG 14 QNG C19 C15 C 0 1 N N N 25.629 -11.819 0.064 -1.288 -0.519 -2.792 C19 QNG 15 QNG C20 C16 C 0 1 Y N N 26.128 -10.860 -0.987 -0.224 -1.549 -3.068 C20 QNG 16 QNG C21 C17 C 0 1 Y N N 27.276 -10.082 -0.782 -0.426 -2.866 -2.701 C21 QNG 17 QNG C22 C18 C 0 1 Y N N 27.692 -9.202 -1.780 0.552 -3.814 -2.954 C22 QNG 18 QNG C23 C19 C 0 1 Y N N 26.984 -9.080 -2.974 1.731 -3.442 -3.577 C23 QNG 19 QNG C24 C20 C 0 1 Y N N 25.843 -9.841 -3.157 1.932 -2.123 -3.945 C24 QNG 20 QNG C25 C21 C 0 1 Y N N 25.415 -10.730 -2.178 0.951 -1.178 -3.694 C25 QNG 21 QNG C28 C22 C 0 1 N N N 26.616 -14.469 -2.158 -0.104 -1.709 -0.081 C28 QNG 22 QNG C30 C23 C 0 1 N N N 25.952 -14.979 -3.409 -0.223 -2.779 0.974 C30 QNG 23 QNG C31 C24 C 0 1 Y N N 28.473 -14.584 -5.912 3.069 -3.998 1.796 C31 QNG 24 QNG C32 C25 C 0 1 Y N N 27.592 -14.028 -5.043 2.063 -3.119 1.964 C32 QNG 25 QNG C35 C26 C 0 1 Y N N 28.357 -15.955 -5.763 2.675 -4.921 0.812 C35 QNG 26 QNG C36 C27 C 0 1 N N S 29.201 -13.505 -6.670 4.224 -3.679 2.713 C36 QNG 27 QNG C37 C28 C 0 1 N N R 28.576 -12.182 -6.124 3.827 -2.427 3.507 C37 QNG 28 QNG C38 C29 C 0 1 N N N 27.543 -12.554 -5.045 2.414 -2.089 3.010 C38 QNG 29 QNG C39 C30 C 0 1 N N N 28.415 -12.582 -7.560 4.986 -2.368 2.509 C39 QNG 30 QNG C40 C31 C 0 1 N N N 29.060 -17.039 -6.465 3.496 -6.080 0.309 C40 QNG 31 QNG C44 C32 C 0 1 N N N 22.928 -15.691 2.370 -5.546 1.316 -0.147 C44 QNG 32 QNG C45 C33 C 0 1 N N N 21.794 -16.050 2.235 -6.618 0.970 0.186 C45 QNG 33 QNG C46 C34 C 0 1 N N N 20.345 -16.288 2.062 -7.961 0.537 0.605 C46 QNG 34 QNG C49 C35 C 0 1 N N N 33.713 -16.261 1.408 4.492 3.799 2.520 C49 QNG 35 QNG C54 C36 C 0 1 N N N 19.909 -17.458 2.953 -8.288 1.139 1.973 C54 QNG 36 QNG C56 C37 C 0 1 N N N 20.071 -16.604 0.585 -8.992 1.011 -0.421 C56 QNG 37 QNG C58 C38 C 0 1 N N N 20.047 -14.229 4.122 -9.716 -1.576 1.235 C58 QNG 38 QNG C60 C39 C 0 1 N N N 28.801 -17.473 1.925 -0.591 2.134 2.104 C60 QNG 39 QNG F26 F1 F 0 1 N N N 25.158 -9.747 -4.313 3.082 -1.758 -4.552 F26 QNG 40 QNG F27 F2 F 0 1 N N N 28.784 -8.430 -1.604 0.355 -5.101 -2.594 F27 QNG 41 QNG F41 F3 F 0 1 N N N 27.875 -11.965 -3.885 1.505 -2.152 4.071 F41 QNG 42 QNG F42 F4 F 0 1 N N N 26.301 -12.101 -5.303 2.399 -0.810 2.443 F42 QNG 43 QNG F52 F5 F 0 1 N N N 28.187 -17.836 -7.102 3.166 -6.341 -1.025 F52 QNG 44 QNG F53 F6 F 0 1 N N N 29.873 -16.562 -7.409 4.856 -5.762 0.398 F53 QNG 45 QNG F61 F7 F 0 1 N N N 30.051 -17.989 1.946 0.556 2.157 2.905 F61 QNG 46 QNG F62 F8 F 0 1 N N N 28.555 -17.012 3.147 -1.717 1.929 2.908 F62 QNG 47 QNG F63 F9 F 0 1 N N N 27.915 -18.455 1.670 -0.488 1.096 1.172 F63 QNG 48 QNG F64 F10 F 0 1 N N N 29.823 -17.835 -5.686 3.230 -7.212 1.086 F64 QNG 49 QNG N06 N1 N 0 1 Y N N 24.616 -14.531 1.300 -3.299 0.828 -0.788 N06 QNG 50 QNG N14 N2 N 0 1 Y N N 29.500 -15.263 1.059 0.455 3.684 0.527 N14 QNG 51 QNG N15 N3 N 0 1 Y N N 30.756 -15.409 0.612 1.678 4.202 0.964 N15 QNG 52 QNG N17 N4 N 0 1 N N N 32.647 -13.929 0.566 3.835 4.730 0.023 N17 QNG 53 QNG N33 N5 N 0 1 Y N N 26.963 -15.048 -4.431 1.063 -3.467 1.118 N33 QNG 54 QNG N34 N6 N 0 1 Y N N 27.421 -16.256 -4.848 1.475 -4.600 0.408 N34 QNG 55 QNG N43 N7 N 0 1 N N N 25.761 -13.851 -1.279 -1.170 -0.942 -0.386 N43 QNG 56 QNG O29 O1 O 0 1 N N N 27.813 -14.639 -1.955 0.950 -1.538 -0.655 O29 QNG 57 QNG O50 O2 O 0 1 N N N 33.208 -15.721 -1.125 3.500 6.205 1.930 O50 QNG 58 QNG O51 O3 O 0 1 N N N 35.025 -14.423 0.014 5.782 5.678 1.133 O51 QNG 59 QNG O57 O4 O 0 1 N N N 18.079 -14.818 2.494 -7.826 -1.811 -0.588 O57 QNG 60 QNG O59 O5 O 0 1 N N N 20.092 -13.668 1.592 -7.135 -1.685 1.760 O59 QNG 61 QNG S48 S1 S 0 1 N N N 33.742 -15.096 0.057 4.461 5.269 1.459 S48 QNG 62 QNG S55 S2 S 0 1 N N N 19.528 -14.682 2.473 -8.005 -1.273 0.715 S55 QNG 63 QNG CL47 CL1 CL 0 0 N N N 32.009 -11.138 1.750 3.808 4.021 -3.077 CL47 QNG 64 QNG H1 H1 H 0 1 N N N 27.314 -13.153 -0.063 -0.058 0.536 -1.373 H1 QNG 65 QNG H2 H2 H 0 1 N N N 24.735 -15.873 4.415 -4.741 3.833 -0.520 H2 QNG 66 QNG H3 H3 H 0 1 N N N 27.022 -14.899 4.297 -2.471 4.542 -1.226 H3 QNG 67 QNG H4 H4 H 0 1 N N N 29.473 -10.370 2.839 1.601 2.942 -4.499 H4 QNG 68 QNG H5 H5 H 0 1 N N N 27.385 -11.635 3.088 -0.666 2.313 -3.790 H5 QNG 69 QNG H6 H6 H 0 1 N N N 27.578 -16.035 0.957 -1.618 3.452 0.744 H6 QNG 70 QNG H7 H7 H 0 1 N N N 28.793 -16.833 -0.098 -0.805 4.278 2.095 H7 QNG 71 QNG H8 H8 H 0 1 N N N 25.881 -11.405 1.051 -2.269 -0.994 -2.816 H8 QNG 72 QNG H9 H9 H 0 1 N N N 24.536 -11.894 -0.034 -1.244 0.262 -3.551 H9 QNG 73 QNG H10 H10 H 0 1 N N N 27.833 -10.164 0.140 -1.346 -3.157 -2.215 H10 QNG 74 QNG H11 H11 H 0 1 N N N 27.321 -8.402 -3.744 2.494 -4.180 -3.774 H11 QNG 75 QNG H12 H12 H 0 1 N N N 24.527 -11.322 -2.341 1.107 -0.148 -3.982 H12 QNG 76 QNG H13 H13 H 0 1 N N N 25.151 -14.291 -3.717 -0.500 -2.323 1.924 H13 QNG 77 QNG H14 H14 H 0 1 N N N 25.529 -15.978 -3.230 -0.988 -3.497 0.679 H14 QNG 78 QNG H15 H15 H 0 1 N N N 30.294 -13.561 -6.777 4.721 -4.517 3.202 H15 QNG 79 QNG H16 H16 H 0 1 N N N 29.273 -11.364 -5.891 4.016 -2.341 4.577 H16 QNG 80 QNG H17 H17 H 0 1 N N N 28.935 -12.011 -8.344 5.996 -2.305 2.914 H17 QNG 81 QNG H18 H18 H 0 1 N N N 27.427 -12.895 -7.928 4.819 -1.830 1.576 H18 QNG 82 QNG H19 H19 H 0 1 N N N 34.121 -15.785 2.312 3.479 3.413 2.636 H19 QNG 83 QNG H20 H20 H 0 1 N N N 32.677 -16.578 1.596 5.121 3.034 2.063 H20 QNG 84 QNG H21 H21 H 0 1 N N N 34.324 -17.138 1.149 4.894 4.064 3.497 H21 QNG 85 QNG H22 H22 H 0 1 N N N 20.113 -17.214 4.006 -8.261 2.227 1.907 H22 QNG 86 QNG H23 H23 H 0 1 N N N 18.832 -17.638 2.820 -9.282 0.818 2.283 H23 QNG 87 QNG H24 H24 H 0 1 N N N 20.469 -18.362 2.671 -7.553 0.801 2.704 H24 QNG 88 QNG H25 H25 H 0 1 N N N 18.995 -16.784 0.441 -8.759 0.581 -1.395 H25 QNG 89 QNG H26 H26 H 0 1 N N N 20.387 -15.753 -0.037 -9.987 0.690 -0.111 H26 QNG 90 QNG H27 H27 H 0 1 N N N 20.635 -17.502 0.292 -8.966 2.098 -0.487 H27 QNG 91 QNG H28 H28 H 0 1 N N N 19.653 -14.959 4.845 -10.400 -1.176 0.486 H28 QNG 92 QNG H29 H29 H 0 1 N N N 21.146 -14.221 4.171 -9.880 -2.648 1.340 H29 QNG 93 QNG H30 H30 H 0 1 N N N 19.662 -13.228 4.365 -9.898 -1.084 2.191 H30 QNG 94 QNG H31 H31 H 0 1 N N N 33.033 -13.524 1.395 4.382 4.737 -0.778 H31 QNG 95 QNG H32 H32 H 0 1 N N N 24.788 -13.808 -1.505 -2.013 -1.079 0.074 H32 QNG 96 # 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 QNG C39 C36 SING N N 1 QNG C39 C37 SING N N 2 QNG F53 C40 SING N N 3 QNG F52 C40 SING N N 4 QNG C36 C37 SING N N 5 QNG C36 C31 SING N N 6 QNG C40 C35 SING N N 7 QNG C40 F64 SING N N 8 QNG C37 C38 SING N N 9 QNG C31 C35 SING Y N 10 QNG C31 C32 DOUB Y N 11 QNG C35 N34 DOUB Y N 12 QNG F42 C38 SING N N 13 QNG C38 C32 SING N N 14 QNG C38 F41 SING N N 15 QNG C32 N33 SING Y N 16 QNG N34 N33 SING Y N 17 QNG N33 C30 SING N N 18 QNG F26 C24 SING N N 19 QNG C30 C28 SING N N 20 QNG C24 C23 DOUB Y N 21 QNG C24 C25 SING Y N 22 QNG C23 C22 SING Y N 23 QNG C25 C20 DOUB Y N 24 QNG C28 O29 DOUB N N 25 QNG C28 N43 SING N N 26 QNG C22 F27 SING N N 27 QNG C22 C21 DOUB Y N 28 QNG N43 C01 SING N N 29 QNG O50 S48 DOUB N N 30 QNG C20 C21 SING Y N 31 QNG C20 C19 SING N N 32 QNG C01 C19 SING N N 33 QNG C01 C05 SING N N 34 QNG O51 S48 DOUB N N 35 QNG S48 N17 SING N N 36 QNG S48 C49 SING N N 37 QNG N17 C16 SING N N 38 QNG C56 C46 SING N N 39 QNG N15 C16 DOUB Y N 40 QNG N15 N14 SING Y N 41 QNG C16 C09 SING Y N 42 QNG C18 N14 SING N N 43 QNG C18 C60 SING N N 44 QNG N14 C08 SING Y N 45 QNG C05 N06 DOUB Y N 46 QNG C05 C13 SING Y N 47 QNG N06 C02 SING Y N 48 QNG C09 C08 DOUB Y N 49 QNG C09 C10 SING Y N 50 QNG O59 S55 DOUB N N 51 QNG C08 C07 SING Y N 52 QNG F63 C60 SING N N 53 QNG CL47 C10 SING N N 54 QNG C60 F61 SING N N 55 QNG C60 F62 SING N N 56 QNG C10 C11 DOUB Y N 57 QNG C46 C45 SING N N 58 QNG C46 S55 SING N N 59 QNG C46 C54 SING N N 60 QNG C07 C13 SING N N 61 QNG C07 C12 DOUB Y N 62 QNG C45 C44 TRIP N N 63 QNG C13 C04 DOUB Y N 64 QNG C44 C02 SING N N 65 QNG C02 C03 DOUB Y N 66 QNG S55 O57 DOUB N N 67 QNG S55 C58 SING N N 68 QNG C11 C12 SING Y N 69 QNG C04 C03 SING Y N 70 QNG C01 H1 SING N N 71 QNG C03 H2 SING N N 72 QNG C04 H3 SING N N 73 QNG C11 H4 SING N N 74 QNG C12 H5 SING N N 75 QNG C18 H6 SING N N 76 QNG C18 H7 SING N N 77 QNG C19 H8 SING N N 78 QNG C19 H9 SING N N 79 QNG C21 H10 SING N N 80 QNG C23 H11 SING N N 81 QNG C25 H12 SING N N 82 QNG C30 H13 SING N N 83 QNG C30 H14 SING N N 84 QNG C36 H15 SING N N 85 QNG C37 H16 SING N N 86 QNG C39 H17 SING N N 87 QNG C39 H18 SING N N 88 QNG C49 H19 SING N N 89 QNG C49 H20 SING N N 90 QNG C49 H21 SING N N 91 QNG C54 H22 SING N N 92 QNG C54 H23 SING N N 93 QNG C54 H24 SING N N 94 QNG C56 H25 SING N N 95 QNG C56 H26 SING N N 96 QNG C56 H27 SING N N 97 QNG C58 H28 SING N N 98 QNG C58 H29 SING N N 99 QNG C58 H30 SING N N 100 QNG N17 H31 SING N N 101 QNG N43 H32 SING N N 102 # 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 QNG SMILES ACDLabs 12.01 "C(Cc1cc(F)cc(c1)F)(c2nc(ccc2c3ccc(c4c3n(CC(F)(F)F)nc4NS(C)(=O)=O)Cl)C#CC(S(C)(=O)=O)(C)C)NC(=O)Cn5c6c(c(n5)C(F)(F)F)C7C(C6(F)F)C7" QNG InChI InChI 1.03 "InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1" QNG InChIKey InChI 1.03 BRYXUCLEHAUSDY-WEWMWRJBSA-N QNG SMILES_CANONICAL CACTVS 3.385 "CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4[C@H]5C[C@H]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O" QNG SMILES CACTVS 3.385 "CC(C)(C#Cc1ccc(c(n1)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4[CH]5C[CH]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O" QNG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C" QNG SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C#Cc1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C" # 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 QNG "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide" QNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-[4-chloranyl-3-(methylsulfonylamino)-1-[2,2,2-tris(fluoranyl)ethyl]indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)pyridin-2-yl]ethyl]-2-[(2~{S},4~{R})-5,5-bis(fluoranyl)-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QNG "Create component" 2019-11-25 RCSB QNG "Initial release" 2020-07-01 RCSB QNG "Modify synonyms" 2022-10-25 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QNG _pdbx_chem_comp_synonyms.name Lenacapavir _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #