data_LNP # _chem_comp.id LNP _chem_comp.name "(3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H54 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-03 _chem_comp.pdbx_modified_date 2011-11-25 _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 466.781 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LNP _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 3P99 _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 LNP CAA CAA C 0 1 N N N 11.229 19.854 -35.116 -1.155 0.954 -1.698 CAA LNP 1 LNP CAB CAB C 0 1 N N S 12.407 18.873 -35.262 -1.730 0.814 -0.294 CAB LNP 2 LNP CAC CAC C 0 1 N N N 13.695 19.519 -34.833 -1.326 -0.488 0.322 CAC LNP 3 LNP CAD CAD C 0 1 N N S 13.659 20.463 -33.663 0.062 -0.984 0.060 CAD LNP 4 LNP CAE CAE C 0 1 N N R 12.344 20.307 -32.940 0.920 0.183 -0.491 CAE LNP 5 LNP CAF CAF C 0 1 N N N 11.238 20.752 -33.874 0.352 0.688 -1.783 CAF LNP 6 LNP CAG CAG C 0 1 N N R 12.435 18.390 -36.714 -3.236 1.074 -0.282 CAG LNP 7 LNP CAH CAH C 0 1 N N S 13.757 17.737 -37.171 -3.890 0.587 1.003 CAH LNP 8 LNP CAI CAI C 0 1 N N N 15.015 18.100 -36.372 -3.592 -0.904 1.211 CAI LNP 9 LNP CAJ CAJ C 0 1 N N N 14.837 19.303 -35.487 -2.142 -1.221 1.015 CAJ LNP 10 LNP CAK CAK C 0 1 N N N 12.020 19.572 -37.570 -3.888 0.434 -1.503 CAK LNP 11 LNP CAL CAL C 0 1 N N N 11.915 19.119 -39.010 -5.389 0.727 -1.512 CAL LNP 12 LNP CAM CAM C 0 1 N N S 13.331 18.868 -39.493 -6.033 0.156 -0.251 CAM LNP 13 LNP CAN CAN C 0 1 N N N 14.070 17.802 -38.680 -5.410 0.755 1.010 CAN LNP 14 LNP CAO CAO C 0 1 N N N 14.693 20.254 -32.564 0.906 -1.401 1.275 CAO LNP 15 LNP CAP CAP C 0 1 N N N 14.033 20.880 -31.330 2.328 -1.466 0.639 CAP LNP 16 LNP CAQ CAQ C 0 1 N N R 12.565 21.131 -31.680 2.310 -0.477 -0.555 CAQ LNP 17 LNP CAR CAR C 0 1 N N N 13.879 21.851 -34.220 0.008 -2.138 -0.928 CAR LNP 18 LNP CAS CAS C 0 1 N N N 12.129 18.851 -32.544 1.058 1.327 0.517 CAS LNP 19 LNP CAT CAT C 0 1 N N N 11.361 17.318 -36.818 -3.355 2.603 -0.409 CAT LNP 20 LNP CAV CAV C 0 1 N N R 11.624 20.768 -30.535 3.391 0.591 -0.374 CAV LNP 21 LNP CAW CAW C 0 1 N N N 15.551 18.086 -38.859 -5.992 -0.024 2.213 CAW LNP 22 LNP CAX CAX C 0 1 N N N 13.753 16.445 -39.296 -5.856 2.203 1.195 CAX LNP 23 LNP CAY CAY C 0 1 N N N 10.167 20.971 -30.931 3.350 1.563 -1.555 CAY LNP 24 LNP CAZ CAZ C 0 1 N N N 11.955 21.564 -29.277 4.765 -0.079 -0.312 CAZ LNP 25 LNP CBA CBA C 0 1 N N N 10.857 21.430 -28.226 5.832 0.974 -0.006 CBA LNP 26 LNP CBB CBB C 0 1 N N N 11.445 21.305 -26.825 7.206 0.304 0.056 CBB LNP 27 LNP CBC CBC C 0 1 N N N 10.534 21.935 -25.777 8.273 1.357 0.362 CBC LNP 28 LNP CBD CBD C 0 1 N N N 9.102 21.431 -25.912 8.039 1.929 1.761 CBD LNP 29 LNP CBE CBE C 0 1 N N N 11.066 21.688 -24.372 9.659 0.711 0.301 CBE LNP 30 LNP CBF CBF C 0 1 N N N 14.947 22.070 -35.002 0.357 -3.343 -0.548 CBF LNP 31 LNP CBG CBG C 0 1 N N N 15.746 23.023 -35.813 0.627 -4.785 -0.891 CBG LNP 32 LNP CBH CBH C 0 1 N N N 16.168 21.520 -35.646 0.786 -4.286 0.547 CBH LNP 33 LNP OBH OBH O 0 1 N N N 13.292 18.468 -40.869 -7.435 0.446 -0.265 OBH LNP 34 LNP HAA HAA H 0 1 N N N 11.245 20.515 -35.995 -1.665 0.248 -2.363 HAA LNP 35 LNP HAAA HAAA H 0 0 N N N 10.308 19.253 -35.077 -1.348 1.962 -2.076 HAAA LNP 36 LNP HAB HAB H 0 1 N N N 12.279 18.002 -34.603 -1.330 1.632 0.320 HAB LNP 37 LNP HAF HAF H 0 1 N N N 11.410 21.795 -34.177 0.553 -0.024 -2.589 HAF LNP 38 LNP HAFA HAFA H 0 0 N N N 10.269 20.676 -33.359 0.857 1.629 -2.049 HAFA LNP 39 LNP HAH HAH H 0 1 N N N 13.509 16.693 -36.931 -3.471 1.144 1.852 HAH LNP 40 LNP HAI HAI H 0 1 N N N 15.276 17.242 -35.735 -3.840 -1.196 2.237 HAI LNP 41 LNP HAIA HAIA H 0 0 N N N 15.824 18.316 -37.086 -4.188 -1.496 0.516 HAIA LNP 42 LNP HAJ HAJ H 0 1 N N N 15.650 20.006 -35.379 -1.746 -2.112 1.484 HAJ LNP 43 LNP HAK HAK H 0 1 N N N 11.046 19.952 -37.229 -3.445 0.846 -2.413 HAK LNP 44 LNP HAKA HAKA H 0 0 N N N 12.771 20.372 -37.487 -3.728 -0.645 -1.485 HAKA LNP 45 LNP HAL HAL H 0 1 N N N 11.317 18.198 -39.080 -5.578 1.792 -1.592 HAL LNP 46 LNP HALA HALA H 0 0 N N N 11.433 19.896 -39.622 -5.835 0.236 -2.387 HALA LNP 47 LNP HAM HAM H 0 1 N N N 13.886 19.809 -39.365 -5.901 -0.929 -0.238 HAM LNP 48 LNP HAO HAO H 0 1 N N N 14.907 19.186 -32.409 0.856 -0.692 2.086 HAO LNP 49 LNP HAOA HAOA H 0 0 N N N 15.646 20.748 -32.807 0.607 -2.397 1.615 HAOA LNP 50 LNP HAP HAP H 0 1 N N N 14.108 20.197 -30.471 3.072 -1.151 1.371 HAP LNP 51 LNP HAPA HAPA H 0 0 N N N 14.530 21.827 -31.072 2.543 -2.474 0.296 HAPA LNP 52 LNP HAQ HAQ H 0 1 N N N 12.342 22.195 -31.850 2.438 -0.995 -1.498 HAQ LNP 53 LNP HAR HAR H 0 1 N N N 13.190 22.651 -33.993 -0.319 -1.966 -1.943 HAR LNP 54 LNP HAS HAS H 0 1 N N N 11.168 18.752 -32.018 1.678 1.002 1.353 HAS LNP 55 LNP HASA HASA H 0 0 N N N 12.120 18.223 -33.447 1.522 2.185 0.032 HASA LNP 56 LNP HASB HASB H 0 0 N N N 12.945 18.527 -31.881 0.071 1.607 0.885 HASB LNP 57 LNP HAT HAT H 0 1 N N N 11.330 16.927 -37.846 -2.692 2.955 -1.200 HAT LNP 58 LNP HATA HATA H 0 0 N N N 11.592 16.499 -36.121 -4.383 2.869 -0.652 HATA LNP 59 LNP HATB HATB H 0 0 N N N 10.383 17.752 -36.562 -3.073 3.070 0.535 HATB LNP 60 LNP HAV HAV H 0 1 N N N 11.771 19.701 -30.313 3.210 1.137 0.552 HAV LNP 61 LNP HAW HAW H 0 1 N N N 15.788 18.135 -39.932 -5.573 0.370 3.138 HAW LNP 62 LNP HAWA HAWA H 0 0 N N N 15.800 19.047 -38.384 -7.077 0.089 2.229 HAWA LNP 63 LNP HAWB HAWB H 0 0 N N N 16.138 17.282 -38.390 -5.738 -1.080 2.120 HAWB LNP 64 LNP HAX HAX H 0 1 N N N 13.970 16.471 -40.374 -5.629 2.771 0.292 HAX LNP 65 LNP HAXA HAXA H 0 0 N N N 14.371 15.672 -38.816 -6.929 2.232 1.382 HAXA LNP 66 LNP HAXB HAXB H 0 0 N N N 12.689 16.212 -39.142 -5.327 2.641 2.042 HAXB LNP 67 LNP HAY HAY H 0 1 N N N 9.516 20.701 -30.086 3.367 1.001 -2.489 HAY LNP 68 LNP HAYA HAYA H 0 0 N N N 10.003 22.025 -31.198 2.438 2.158 -1.505 HAYA LNP 69 LNP HAYB HAYB H 0 0 N N N 9.930 20.333 -31.795 4.216 2.223 -1.512 HAYB LNP 70 LNP HAZ HAZ H 0 1 N N N 12.898 21.185 -28.855 4.765 -0.835 0.473 HAZ LNP 71 LNP HAZA HAZA H 0 0 N N N 12.060 22.625 -29.546 4.983 -0.550 -1.270 HAZA LNP 72 LNP HBA HBA H 0 1 N N N 10.216 22.323 -28.265 5.832 1.730 -0.791 HBA LNP 73 LNP HBAA HBAA H 0 0 N N N 10.263 20.530 -28.444 5.614 1.445 0.952 HBAA LNP 74 LNP HBB HBB H 0 1 N N N 11.573 20.238 -26.588 7.206 -0.452 0.841 HBB LNP 75 LNP HBBA HBBA H 0 0 N N N 12.418 21.817 -26.802 7.424 -0.167 -0.902 HBBA LNP 76 LNP HBC HBC H 0 1 N N N 10.525 23.021 -25.953 8.214 2.159 -0.374 HBC LNP 77 LNP HBD HBD H 0 1 N N N 8.472 21.903 -25.144 8.098 1.128 2.497 HBD LNP 78 LNP HBDA HBDA H 0 0 N N N 8.716 21.687 -26.910 8.799 2.680 1.979 HBDA LNP 79 LNP HBDB HBDB H 0 0 N N N 9.084 20.339 -25.780 7.051 2.390 1.804 HBDB LNP 80 LNP HBE HBE H 0 1 N N N 10.392 22.152 -23.637 9.826 0.302 -0.696 HBE LNP 81 LNP HBEA HBEA H 0 0 N N N 11.121 20.605 -24.186 10.419 1.461 0.519 HBEA LNP 82 LNP HBEB HBEB H 0 0 N N N 12.070 22.128 -24.277 9.718 -0.091 1.037 HBEB LNP 83 LNP HBG HBG H 0 1 N N N 15.497 23.623 -36.701 -0.231 -5.418 -1.116 HBG LNP 84 LNP HBGA HBGA H 0 0 N N N 16.255 23.963 -35.554 1.537 -5.010 -1.446 HBGA LNP 85 LNP HBH HBH H 0 1 N N N 17.072 21.051 -35.230 1.801 -4.183 0.931 HBH LNP 86 LNP HBHA HBHA H 0 0 N N N 16.314 20.711 -36.377 0.034 -4.587 1.276 HBHA LNP 87 LNP HOBH HOBH H 0 0 N N N 14.176 18.309 -41.178 -7.907 0.073 -1.022 HOBH LNP 88 # 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 LNP CAA CAB SING N N 1 LNP CAA CAF SING N N 2 LNP CAB CAC SING N N 3 LNP CAB CAG SING N N 4 LNP CAC CAD SING N N 5 LNP CAC CAJ DOUB N N 6 LNP CAD CAE SING N N 7 LNP CAD CAO SING N N 8 LNP CAD CAR SING N N 9 LNP CAE CAF SING N N 10 LNP CAE CAQ SING N N 11 LNP CAE CAS SING N N 12 LNP CAG CAH SING N N 13 LNP CAG CAK SING N N 14 LNP CAG CAT SING N N 15 LNP CAH CAI SING N N 16 LNP CAH CAN SING N N 17 LNP CAI CAJ SING N N 18 LNP CAK CAL SING N N 19 LNP CAL CAM SING N N 20 LNP CAM CAN SING N N 21 LNP CAM OBH SING N N 22 LNP CAN CAW SING N N 23 LNP CAN CAX SING N N 24 LNP CAO CAP SING N N 25 LNP CAP CAQ SING N N 26 LNP CAQ CAV SING N N 27 LNP CAR CBF DOUB N N 28 LNP CAV CAY SING N N 29 LNP CAV CAZ SING N N 30 LNP CAZ CBA SING N N 31 LNP CBA CBB SING N N 32 LNP CBB CBC SING N N 33 LNP CBC CBD SING N N 34 LNP CBC CBE SING N N 35 LNP CBF CBG SING N N 36 LNP CBF CBH SING N N 37 LNP CBG CBH SING N N 38 LNP CAA HAA SING N N 39 LNP CAA HAAA SING N N 40 LNP CAB HAB SING N N 41 LNP CAF HAF SING N N 42 LNP CAF HAFA SING N N 43 LNP CAH HAH SING N N 44 LNP CAI HAI SING N N 45 LNP CAI HAIA SING N N 46 LNP CAJ HAJ SING N N 47 LNP CAK HAK SING N N 48 LNP CAK HAKA SING N N 49 LNP CAL HAL SING N N 50 LNP CAL HALA SING N N 51 LNP CAM HAM SING N N 52 LNP CAO HAO SING N N 53 LNP CAO HAOA SING N N 54 LNP CAP HAP SING N N 55 LNP CAP HAPA SING N N 56 LNP CAQ HAQ SING N N 57 LNP CAR HAR SING N N 58 LNP CAS HAS SING N N 59 LNP CAS HASA SING N N 60 LNP CAS HASB SING N N 61 LNP CAT HAT SING N N 62 LNP CAT HATA SING N N 63 LNP CAT HATB SING N N 64 LNP CAV HAV SING N N 65 LNP CAW HAW SING N N 66 LNP CAW HAWA SING N N 67 LNP CAW HAWB SING N N 68 LNP CAX HAX SING N N 69 LNP CAX HAXA SING N N 70 LNP CAX HAXB SING N N 71 LNP CAY HAY SING N N 72 LNP CAY HAYA SING N N 73 LNP CAY HAYB SING N N 74 LNP CAZ HAZ SING N N 75 LNP CAZ HAZA SING N N 76 LNP CBA HBA SING N N 77 LNP CBA HBAA SING N N 78 LNP CBB HBB SING N N 79 LNP CBB HBBA SING N N 80 LNP CBC HBC SING N N 81 LNP CBD HBD SING N N 82 LNP CBD HBDA SING N N 83 LNP CBD HBDB SING N N 84 LNP CBE HBE SING N N 85 LNP CBE HBEA SING N N 86 LNP CBE HBEB SING N N 87 LNP CBG HBG SING N N 88 LNP CBG HBGA SING N N 89 LNP CBH HBH SING N N 90 LNP CBH HBHA SING N N 91 LNP OBH HOBH 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 LNP SMILES ACDLabs 12.01 "OC5C(C1C(C3C(=CC1)C4(\C=C2/CC2)C(CC3)(C)C(C(C)CCCC(C)C)CC4)(C)CC5)(C)C" LNP SMILES_CANONICAL CACTVS 3.370 "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=C3CC3)C4=CC[C@@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]12C" LNP SMILES CACTVS 3.370 "CC(C)CCC[CH](C)[CH]1CC[C]2(C=C3CC3)C4=CC[CH]5C(C)(C)[CH](O)CC[C]5(C)[CH]4CC[C]12C" LNP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=C5CC5" LNP SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CCCC(C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C=C5CC5" LNP InChI InChI 1.03 "InChI=1S/C33H54O/c1-22(2)9-8-10-23(3)25-16-20-33(21-24-11-12-24)27-13-14-28-30(4,5)29(34)17-18-31(28,6)26(27)15-19-32(25,33)7/h13,21-23,25-26,28-29,34H,8-12,14-20H2,1-7H3/t23-,25-,26-,28-,29+,31-,32-,33-/m1/s1" LNP InChIKey InChI 1.03 JMJLBCGVSMHFQK-SIDBGHOXSA-N # 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 LNP "SYSTEMATIC NAME" ACDLabs 12.01 "(3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol" LNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S,5S,9S,10R,13R,14S,17R)-14-(cyclopropylidenemethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LNP "Create component" 2010-11-03 RCSB LNP "Modify descriptor" 2011-06-04 RCSB #