data_CO1 # _chem_comp.id CO1 _chem_comp.name ;17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H44 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "24,25(S)-EPOXYCHOLESTEROL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-13 _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 400.637 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CO1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1P8D _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 CO1 O24 O24 O 0 1 N N N 60.102 7.820 94.801 0.645 0.630 -8.155 O24 CO1 1 CO1 C22 C22 C 0 1 N N S 60.403 6.401 94.778 0.317 0.069 -6.883 C22 CO1 2 CO1 C18 C18 C 0 1 N N N 61.844 6.198 94.159 -0.449 1.102 -6.052 C18 CO1 3 CO1 C14 C14 C 0 1 N N N 62.114 4.799 93.469 -0.680 0.525 -4.665 C14 CO1 4 CO1 C9 C9 C 0 1 N N N 63.382 4.267 93.516 -1.889 0.535 -4.187 C9 CO1 5 CO1 C4 C4 C 0 1 N N N 63.771 2.894 92.940 -2.237 -0.012 -2.833 C4 CO1 6 CO1 C1 C1 C 0 1 N N S 62.698 2.085 92.083 -1.005 0.065 -1.926 C1 CO1 7 CO1 C3 C3 C 0 1 N N S 61.239 2.386 92.645 0.159 -0.672 -2.600 C3 CO1 8 CO1 C8 C8 C 0 1 N N N 60.150 1.549 91.853 1.401 -0.736 -1.716 C8 CO1 9 CO1 C11 C11 C 0 1 N N N 60.517 0.038 91.790 1.085 -1.318 -0.329 C11 CO1 10 CO1 C5 C5 C 0 1 N N R 61.948 -0.262 91.150 -0.043 -0.496 0.293 C5 CO1 11 CO1 C12 C12 C 0 1 N N N 61.905 0.215 89.640 0.341 0.984 0.309 C12 CO1 12 CO1 C10 C10 C 0 1 N N R 62.537 -1.727 91.340 -0.556 -0.918 1.666 C10 CO1 13 CO1 C13 C13 C 0 1 N N N 64.044 -1.471 91.080 -2.062 -0.552 1.673 C13 CO1 14 CO1 C6 C6 C 0 1 N N N 64.348 -0.040 91.611 -2.386 -0.005 0.256 C6 CO1 15 CO1 C2 C2 C 0 1 N N S 62.957 0.518 92.069 -1.296 -0.639 -0.613 C2 CO1 16 CO1 C17 C17 C 0 1 N N R 61.910 -2.943 90.466 0.180 -0.152 2.766 C17 CO1 17 CO1 C21 C21 C 0 1 N N N 60.351 -3.023 90.418 1.674 -0.475 2.699 C21 CO1 18 CO1 C20 C20 C 0 1 N N N 62.422 -4.372 90.809 -0.370 -0.565 4.132 C20 CO1 19 CO1 C23 C23 C 0 1 N N N 62.008 -4.985 92.167 0.366 0.200 5.232 C23 CO1 20 CO1 C25 C25 C 0 1 N N S 62.588 -6.407 92.289 -0.184 -0.212 6.598 C25 CO1 21 CO1 O27 O27 O 0 1 N N N 62.768 -7.094 93.494 -0.909 0.765 7.347 O27 CO1 22 CO1 C26 C26 C 0 1 N N N 63.983 -6.591 92.822 0.401 0.466 7.838 C26 CO1 23 CO1 C28 C28 C 0 1 N N N 64.743 -5.340 93.370 0.511 -0.361 9.120 C28 CO1 24 CO1 C29 C29 C 0 1 N N N 64.809 -7.701 92.187 1.496 1.513 7.628 C29 CO1 25 CO1 C7 C7 C 0 1 N N R 60.908 3.981 92.751 0.506 -0.019 -3.927 C7 CO1 26 CO1 C16 C16 C 0 1 N N N 60.621 4.557 91.309 1.447 1.145 -3.611 C16 CO1 27 CO1 C15 C15 C 0 1 N N N 59.660 4.171 93.677 1.255 -1.005 -4.827 C15 CO1 28 CO1 C19 C19 C 0 1 N N N 59.266 5.626 94.016 1.602 -0.320 -6.151 C19 CO1 29 CO1 H24 H24 H 0 1 N N N 59.236 7.941 95.172 -0.190 0.862 -8.582 H24 CO1 30 CO1 H22 H22 H 0 1 N N N 60.425 5.973 95.807 -0.302 -0.815 -7.025 H22 CO1 31 CO1 H181 1H18 H 0 0 N N N 62.066 7.022 93.442 -1.408 1.315 -6.525 H181 CO1 32 CO1 H182 2H18 H 0 0 N N N 62.619 6.392 94.935 0.134 2.019 -5.976 H182 CO1 33 CO1 H9 H9 H 0 1 N N N 64.091 4.945 94.018 -2.679 0.957 -4.791 H9 CO1 34 CO1 H41 1H4 H 0 1 N N N 64.701 3.008 92.335 -2.553 -1.051 -2.931 H41 CO1 35 CO1 H42 2H4 H 0 1 N N N 64.130 2.244 93.771 -3.047 0.575 -2.400 H42 CO1 36 CO1 H1 H1 H 0 1 N N N 62.793 2.432 91.027 -0.737 1.106 -1.743 H1 CO1 37 CO1 H3 H3 H 0 1 N N N 61.203 2.036 93.703 -0.175 -1.691 -2.796 H3 CO1 38 CO1 H81 1H8 H 0 1 N N N 59.131 1.702 92.279 1.804 0.269 -1.595 H81 CO1 39 CO1 H82 2H8 H 0 1 N N N 59.977 1.967 90.834 2.151 -1.361 -2.201 H82 CO1 40 CO1 H111 1H11 H 0 0 N N N 60.437 -0.425 92.801 1.979 -1.298 0.294 H111 CO1 41 CO1 H112 2H11 H 0 0 N N N 59.723 -0.534 91.255 0.724 -2.342 -0.430 H112 CO1 42 CO1 H121 1H12 H 0 0 N N N 62.904 0.005 89.192 0.613 1.300 -0.697 H121 CO1 43 CO1 H122 2H12 H 0 0 N N N 61.066 -0.242 89.063 -0.505 1.575 0.658 H122 CO1 44 CO1 H123 3H12 H 0 0 N N N 61.594 1.280 89.529 1.188 1.132 0.978 H123 CO1 45 CO1 H10 H10 H 0 1 N N N 62.275 -2.136 92.343 -0.428 -1.992 1.803 H10 CO1 46 CO1 H131 1H13 H 0 0 N N N 64.706 -2.253 91.517 -2.257 0.213 2.424 H131 CO1 47 CO1 H132 2H13 H 0 0 N N N 64.339 -1.618 90.015 -2.661 -1.439 1.878 H132 CO1 48 CO1 H61 1H6 H 0 1 N N N 65.132 -0.006 92.402 -2.311 1.082 0.236 H61 CO1 49 CO1 H62 2H6 H 0 1 N N N 64.879 0.612 90.879 -3.375 -0.330 -0.065 H62 CO1 50 CO1 H2 H2 H 0 1 N N N 62.852 0.348 93.166 -1.517 -1.692 -0.790 H2 CO1 51 CO1 H17 H17 H 0 1 N N N 62.298 -2.640 89.465 0.033 0.918 2.624 H17 CO1 52 CO1 H211 1H21 H 0 0 N N N 59.920 -3.858 89.817 1.821 -1.546 2.841 H211 CO1 53 CO1 H212 2H21 H 0 0 N N N 59.942 -3.053 91.455 2.066 -0.180 1.726 H212 CO1 54 CO1 H213 3H21 H 0 0 N N N 59.933 -2.050 90.066 2.199 0.070 3.483 H213 CO1 55 CO1 H201 1H20 H 0 0 N N N 62.132 -5.070 89.989 -0.223 -1.636 4.274 H201 CO1 56 CO1 H202 2H20 H 0 0 N N N 63.533 -4.392 90.722 -1.434 -0.335 4.180 H202 CO1 57 CO1 H231 1H23 H 0 0 N N N 62.297 -4.337 93.027 0.219 1.271 5.090 H231 CO1 58 CO1 H232 2H23 H 0 0 N N N 60.903 -4.966 92.317 1.431 -0.029 5.185 H232 CO1 59 CO1 H25 H25 H 0 1 N N N 62.031 -6.660 91.357 -0.493 -1.253 6.688 H25 CO1 60 CO1 H281 1H28 H 0 0 N N N 65.776 -5.476 93.765 0.899 0.263 9.924 H281 CO1 61 CO1 H282 2H28 H 0 0 N N N 64.757 -4.551 92.582 -0.474 -0.737 9.395 H282 CO1 62 CO1 H283 3H28 H 0 0 N N N 64.117 -4.850 94.152 1.186 -1.200 8.954 H283 CO1 63 CO1 H291 1H29 H 0 0 N N N 65.842 -7.837 92.582 1.780 1.941 8.589 H291 CO1 64 CO1 H292 2H29 H 0 0 N N N 64.252 -8.665 92.248 2.365 1.043 7.168 H292 CO1 65 CO1 H293 3H29 H 0 0 N N N 64.844 -7.557 91.081 1.124 2.303 6.975 H293 CO1 66 CO1 H161 1H16 H 0 0 N N N 59.793 3.995 90.816 1.640 1.713 -4.521 H161 CO1 67 CO1 H162 2H16 H 0 0 N N N 60.417 5.653 91.335 0.985 1.794 -2.868 H162 CO1 68 CO1 H163 3H16 H 0 0 N N N 61.541 4.571 90.679 2.387 0.756 -3.220 H163 CO1 69 CO1 H151 1H15 H 0 0 N N N 58.784 3.637 93.239 0.624 -1.872 -5.021 H151 CO1 70 CO1 H152 2H15 H 0 0 N N N 59.801 3.591 94.619 2.172 -1.325 -4.332 H152 CO1 71 CO1 H191 1H19 H 0 0 N N N 58.308 5.658 94.586 2.180 -1.004 -6.773 H191 CO1 72 CO1 H192 2H19 H 0 0 N N N 58.949 6.178 93.100 2.192 0.574 -5.953 H192 CO1 73 # # 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 CO1 O24 C22 SING N N 1 CO1 O24 H24 SING N N 2 CO1 C22 C18 SING N N 3 CO1 C22 C19 SING N N 4 CO1 C22 H22 SING N N 5 CO1 C18 C14 SING N N 6 CO1 C18 H181 SING N N 7 CO1 C18 H182 SING N N 8 CO1 C14 C9 DOUB N N 9 CO1 C14 C7 SING N N 10 CO1 C9 C4 SING N N 11 CO1 C9 H9 SING N N 12 CO1 C4 C1 SING N N 13 CO1 C4 H41 SING N N 14 CO1 C4 H42 SING N N 15 CO1 C1 C3 SING N N 16 CO1 C1 C2 SING N N 17 CO1 C1 H1 SING N N 18 CO1 C3 C8 SING N N 19 CO1 C3 C7 SING N N 20 CO1 C3 H3 SING N N 21 CO1 C8 C11 SING N N 22 CO1 C8 H81 SING N N 23 CO1 C8 H82 SING N N 24 CO1 C11 C5 SING N N 25 CO1 C11 H111 SING N N 26 CO1 C11 H112 SING N N 27 CO1 C5 C12 SING N N 28 CO1 C5 C10 SING N N 29 CO1 C5 C2 SING N N 30 CO1 C12 H121 SING N N 31 CO1 C12 H122 SING N N 32 CO1 C12 H123 SING N N 33 CO1 C10 C13 SING N N 34 CO1 C10 C17 SING N N 35 CO1 C10 H10 SING N N 36 CO1 C13 C6 SING N N 37 CO1 C13 H131 SING N N 38 CO1 C13 H132 SING N N 39 CO1 C6 C2 SING N N 40 CO1 C6 H61 SING N N 41 CO1 C6 H62 SING N N 42 CO1 C2 H2 SING N N 43 CO1 C17 C21 SING N N 44 CO1 C17 C20 SING N N 45 CO1 C17 H17 SING N N 46 CO1 C21 H211 SING N N 47 CO1 C21 H212 SING N N 48 CO1 C21 H213 SING N N 49 CO1 C20 C23 SING N N 50 CO1 C20 H201 SING N N 51 CO1 C20 H202 SING N N 52 CO1 C23 C25 SING N N 53 CO1 C23 H231 SING N N 54 CO1 C23 H232 SING N N 55 CO1 C25 O27 SING N N 56 CO1 C25 C26 SING N N 57 CO1 C25 H25 SING N N 58 CO1 O27 C26 SING N N 59 CO1 C26 C28 SING N N 60 CO1 C26 C29 SING N N 61 CO1 C28 H281 SING N N 62 CO1 C28 H282 SING N N 63 CO1 C28 H283 SING N N 64 CO1 C29 H291 SING N N 65 CO1 C29 H292 SING N N 66 CO1 C29 H293 SING N N 67 CO1 C7 C16 SING N N 68 CO1 C7 C15 SING N N 69 CO1 C16 H161 SING N N 70 CO1 C16 H162 SING N N 71 CO1 C16 H163 SING N N 72 CO1 C15 C19 SING N N 73 CO1 C15 H151 SING N N 74 CO1 C15 H152 SING N N 75 CO1 C19 H191 SING N N 76 CO1 C19 H192 SING N N 77 # # 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 CO1 SMILES ACDLabs 10.04 "OC4CC3=CCC5C2C(C(C(CCC1OC1(C)C)C)CC2)(C)CCC5C3(C)CC4" CO1 SMILES_CANONICAL CACTVS 3.341 "C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C" CO1 SMILES CACTVS 3.341 "C[CH](CC[CH]1OC1(C)C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C" CO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C" CO1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C" CO1 InChI InChI 1.03 "InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1" CO1 InChIKey InChI 1.03 OSENKJZWYQXHBN-XVYZBDJZSA-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 CO1 "SYSTEMATIC NAME" ACDLabs 10.04 "(3beta,14beta,24S)-24,25-epoxycholest-5-en-3-ol" CO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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 CO1 "Create component" 2003-05-13 RCSB CO1 "Modify descriptor" 2011-06-04 RCSB CO1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CO1 _pdbx_chem_comp_synonyms.name "24,25(S)-EPOXYCHOLESTEROL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##