data_LYC # _chem_comp.id LYC _chem_comp.name LYCOPENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H56" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 536.873 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LYC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1LGH _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 LYC C1 C1 C 0 1 N N N 69.255 -5.270 103.199 ? ? ? C1 LYC 1 LYC C2 C2 C 0 1 N N N 70.593 -4.711 102.746 ? ? ? C2 LYC 2 LYC C3 C3 C 0 1 N N N 71.134 -3.707 103.706 ? ? ? C3 LYC 3 LYC C4 C4 C 0 1 N N N 70.966 -4.974 101.479 ? ? ? C4 LYC 4 LYC C5 C5 C 0 1 N N N 71.627 -4.136 100.407 ? ? ? C5 LYC 5 LYC C6 C6 C 0 1 N N N 70.977 -3.954 99.006 ? ? ? C6 LYC 6 LYC C7 C7 C 0 1 N N N 70.622 -4.882 97.810 ? ? ? C7 LYC 7 LYC C8 C8 C 0 1 N N N 70.787 -6.377 97.800 ? ? ? C8 LYC 8 LYC C9 C9 C 0 1 N N N 70.331 -4.185 96.692 ? ? ? C9 LYC 9 LYC C10 C10 C 0 1 N N N 70.021 -4.644 95.344 ? ? ? C10 LYC 10 LYC C11 C11 C 0 1 N N N 69.987 -3.743 94.336 ? ? ? C11 LYC 11 LYC C12 C12 C 0 1 N N N 69.718 -3.982 92.897 ? ? ? C12 LYC 12 LYC C13 C13 C 0 1 N N N 69.887 -5.411 92.494 ? ? ? C13 LYC 13 LYC C14 C14 C 0 1 N N N 69.534 -2.934 92.071 ? ? ? C14 LYC 14 LYC C15 C15 C 0 1 N N N 69.544 -2.984 90.605 ? ? ? C15 LYC 15 LYC C16 C16 C 0 1 N N N 69.185 -1.967 89.813 ? ? ? C16 LYC 16 LYC C17 C17 C 0 1 N N N 69.134 -1.912 88.330 ? ? ? C17 LYC 17 LYC C18 C18 C 0 1 N N N 69.510 -3.148 87.531 ? ? ? C18 LYC 18 LYC C19 C19 C 0 1 N N N 68.562 -0.822 87.804 ? ? ? C19 LYC 19 LYC C20 C20 C 0 1 N N N 68.501 -0.445 86.398 ? ? ? C20 LYC 20 LYC C21 C21 C 0 1 N N N 67.853 0.666 86.072 ? ? ? C21 LYC 21 LYC C50 C50 C 0 1 N N N 67.454 1.010 84.703 ? ? ? C50 LYC 22 LYC C51 C51 C 0 1 N N N 66.743 2.113 84.339 ? ? ? C51 LYC 23 LYC C52 C52 C 0 1 N N N 66.313 3.241 85.271 ? ? ? C52 LYC 24 LYC C53 C53 C 0 1 N N N 66.554 2.446 82.896 ? ? ? C53 LYC 25 LYC C54 C54 C 0 1 N N N 65.759 3.405 82.378 ? ? ? C54 LYC 26 LYC C55 C55 C 0 1 N N N 65.751 3.784 80.963 ? ? ? C55 LYC 27 LYC C56 C56 C 0 1 N N N 65.041 4.798 80.437 ? ? ? C56 LYC 28 LYC C57 C57 C 0 1 N N N 64.318 5.882 81.219 ? ? ? C57 LYC 29 LYC C58 C58 C 0 1 N N N 65.059 5.003 78.968 ? ? ? C58 LYC 30 LYC C59 C59 C 0 1 N N N 64.077 5.582 78.255 ? ? ? C59 LYC 31 LYC C60 C60 C 0 1 N N N 64.142 5.749 76.804 ? ? ? C60 LYC 32 LYC C61 C61 C 0 1 N N N 63.248 6.447 76.067 ? ? ? C61 LYC 33 LYC C62 C62 C 0 1 N N N 62.172 7.419 76.583 ? ? ? C62 LYC 34 LYC C63 C63 C 0 1 N N N 63.399 6.428 74.558 ? ? ? C63 LYC 35 LYC C64 C64 C 0 1 N N N 62.411 5.463 73.987 ? ? ? C64 LYC 36 LYC C65 C65 C 0 1 N N N 62.630 5.302 72.534 ? ? ? C65 LYC 37 LYC C66 C66 C 0 1 N N N 61.796 4.776 71.623 ? ? ? C66 LYC 38 LYC C67 C67 C 0 1 N N N 62.316 4.627 70.196 ? ? ? C67 LYC 39 LYC C68 C68 C 0 1 N N N 60.513 4.041 71.940 ? ? ? C68 LYC 40 LYC H11A 1H1 H 0 0 N N N 68.698 -5.645 102.341 ? ? ? H11A LYC 41 LYC H12 2H1 H 0 1 N N N 68.666 -4.487 103.676 ? ? ? H12 LYC 42 LYC H13 3H1 H 0 1 N N N 69.412 -6.095 103.894 ? ? ? H13 LYC 43 LYC H31 1H3 H 0 1 N N N 71.724 -4.206 104.475 ? ? ? H31 LYC 44 LYC H32 2H3 H 0 1 N N N 70.315 -3.176 104.192 ? ? ? H32 LYC 45 LYC H33 3H3 H 0 1 N N N 71.778 -3.000 103.183 ? ? ? H33 LYC 46 LYC H4 H4 H 0 1 N N N 70.769 -5.969 101.133 ? ? ? H4 LYC 47 LYC H51 1H5 H 0 1 N N N 72.609 -4.571 100.243 ? ? ? H51 LYC 48 LYC H52 2H5 H 0 1 N N N 71.746 -3.142 100.830 ? ? ? H52 LYC 49 LYC H61 1H6 H 0 1 N N N 71.618 -3.222 98.541 ? ? ? H61 LYC 50 LYC H62 2H6 H 0 1 N N N 70.021 -3.517 99.244 ? ? ? H62 LYC 51 LYC H81 1H8 H 0 1 N N N 69.955 -6.848 98.323 ? ? ? H81 LYC 52 LYC H82 2H8 H 0 1 N N N 71.712 -6.655 98.306 ? ? ? H82 LYC 53 LYC H83 3H8 H 0 1 N N N 70.799 -6.744 96.774 ? ? ? H83 LYC 54 LYC H9 H9 H 0 1 N N N 70.317 -3.115 96.770 ? ? ? H9 LYC 55 LYC H10 H10 H 0 1 N N N 69.832 -5.692 95.214 ? ? ? H10 LYC 56 LYC H11 H11 H 0 1 N N N 70.173 -2.709 94.554 ? ? ? H11 LYC 57 LYC H131 1H13 H 0 0 N N N 69.003 -5.985 92.771 ? ? ? H131 LYC 58 LYC H132 2H13 H 0 0 N N N 70.750 -5.843 93.003 ? ? ? H132 LYC 59 LYC H133 3H13 H 0 0 N N N 70.018 -5.482 91.414 ? ? ? H133 LYC 60 LYC H14 H14 H 0 1 N N N 69.361 -1.957 92.483 ? ? ? H14 LYC 61 LYC H15 H15 H 0 1 N N N 69.870 -3.921 90.193 ? ? ? H15 LYC 62 LYC H16 H16 H 0 1 N N N 68.884 -1.041 90.264 ? ? ? H16 LYC 63 LYC H181 1H18 H 0 0 N N N 70.594 -3.209 87.426 ? ? ? H181 LYC 64 LYC H182 2H18 H 0 0 N N N 69.071 -3.096 86.535 ? ? ? H182 LYC 65 LYC H183 3H18 H 0 0 N N N 69.164 -4.045 88.045 ? ? ? H183 LYC 66 LYC H19 H19 H 0 1 N N N 68.084 -0.122 88.462 ? ? ? H19 LYC 67 LYC H20 H20 H 0 1 N N N 68.985 -1.090 85.690 ? ? ? H20 LYC 68 LYC H21 H21 H 0 1 N N N 67.580 1.392 86.815 ? ? ? H21 LYC 69 LYC H50 H50 H 0 1 N N N 67.769 0.308 83.954 ? ? ? H50 LYC 70 LYC H521 1H52 H 0 0 N N N 66.831 3.154 86.226 ? ? ? H521 LYC 71 LYC H522 2H52 H 0 0 N N N 65.240 3.186 85.455 ? ? ? H522 LYC 72 LYC H523 3H52 H 0 0 N N N 66.566 4.206 84.831 ? ? ? H523 LYC 73 LYC H53 H53 H 0 1 N N N 67.136 1.826 82.241 ? ? ? H53 LYC 74 LYC H54 H54 H 0 1 N N N 65.073 3.954 82.994 ? ? ? H54 LYC 75 LYC H55 H55 H 0 1 N N N 66.375 3.182 80.329 ? ? ? H55 LYC 76 LYC H571 1H57 H 0 0 N N N 64.570 5.810 82.277 ? ? ? H571 LYC 77 LYC H572 2H57 H 0 0 N N N 63.240 5.763 81.114 ? ? ? H572 LYC 78 LYC H573 3H57 H 0 0 N N N 64.622 6.866 80.860 ? ? ? H573 LYC 79 LYC H58 H58 H 0 1 N N N 65.949 4.642 78.486 ? ? ? H58 LYC 80 LYC H59 H59 H 0 1 N N N 63.184 5.956 78.720 ? ? ? H59 LYC 81 LYC H60 H60 H 0 1 N N N 64.974 5.267 76.327 ? ? ? H60 LYC 82 LYC H621 1H62 H 0 0 N N N 62.307 7.592 77.651 ? ? ? H621 LYC 83 LYC H622 2H62 H 0 0 N N N 61.180 6.995 76.427 ? ? ? H622 LYC 84 LYC H623 3H62 H 0 0 N N N 62.255 8.376 76.067 ? ? ? H623 LYC 85 LYC H631 1H63 H 0 0 N N N 64.412 6.126 74.296 ? ? ? H631 LYC 86 LYC H632 2H63 H 0 0 N N N 63.220 7.427 74.160 ? ? ? H632 LYC 87 LYC H641 1H64 H 0 0 N N N 61.399 5.828 74.158 ? ? ? H641 LYC 88 LYC H642 2H64 H 0 0 N N N 62.519 4.494 74.475 ? ? ? H642 LYC 89 LYC H65 H65 H 0 1 N N N 63.585 5.660 72.197 ? ? ? H65 LYC 90 LYC H671 1H67 H 0 0 N N N 63.393 4.786 70.173 ? ? ? H671 LYC 91 LYC H672 2H67 H 0 0 N N N 61.845 5.366 69.548 ? ? ? H672 LYC 92 LYC H673 3H67 H 0 0 N N N 62.110 3.622 69.827 ? ? ? H673 LYC 93 LYC H681 1H68 H 0 0 N N N 59.654 4.658 71.672 ? ? ? H681 LYC 94 LYC H682 2H68 H 0 0 N N N 60.460 3.825 73.007 ? ? ? H682 LYC 95 LYC H683 3H68 H 0 0 N N N 60.462 3.115 71.368 ? ? ? H683 LYC 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 LYC C1 C2 SING N N 1 LYC C1 H11A SING N N 2 LYC C1 H12 SING N N 3 LYC C1 H13 SING N N 4 LYC C2 C3 SING N N 5 LYC C2 C4 DOUB N N 6 LYC C3 H31 SING N N 7 LYC C3 H32 SING N N 8 LYC C3 H33 SING N N 9 LYC C4 C5 SING N N 10 LYC C4 H4 SING N N 11 LYC C5 C6 SING N N 12 LYC C5 H51 SING N N 13 LYC C5 H52 SING N N 14 LYC C6 C7 SING N N 15 LYC C6 H61 SING N N 16 LYC C6 H62 SING N N 17 LYC C7 C8 SING N N 18 LYC C7 C9 DOUB N E 19 LYC C8 H81 SING N N 20 LYC C8 H82 SING N N 21 LYC C8 H83 SING N N 22 LYC C9 C10 SING N N 23 LYC C9 H9 SING N N 24 LYC C10 C11 DOUB N E 25 LYC C10 H10 SING N N 26 LYC C11 C12 SING N N 27 LYC C11 H11 SING N N 28 LYC C12 C13 SING N N 29 LYC C12 C14 DOUB N E 30 LYC C13 H131 SING N N 31 LYC C13 H132 SING N N 32 LYC C13 H133 SING N N 33 LYC C14 C15 SING N N 34 LYC C14 H14 SING N N 35 LYC C15 C16 DOUB N E 36 LYC C15 H15 SING N N 37 LYC C16 C17 SING N N 38 LYC C16 H16 SING N N 39 LYC C17 C18 SING N N 40 LYC C17 C19 DOUB N E 41 LYC C18 H181 SING N N 42 LYC C18 H182 SING N N 43 LYC C18 H183 SING N N 44 LYC C19 C20 SING N N 45 LYC C19 H19 SING N N 46 LYC C20 C21 DOUB N E 47 LYC C20 H20 SING N N 48 LYC C21 C50 SING N N 49 LYC C21 H21 SING N N 50 LYC C50 C51 DOUB N E 51 LYC C50 H50 SING N N 52 LYC C51 C52 SING N N 53 LYC C51 C53 SING N N 54 LYC C52 H521 SING N N 55 LYC C52 H522 SING N N 56 LYC C52 H523 SING N N 57 LYC C53 C54 DOUB N E 58 LYC C53 H53 SING N N 59 LYC C54 C55 SING N N 60 LYC C54 H54 SING N N 61 LYC C55 C56 DOUB N E 62 LYC C55 H55 SING N N 63 LYC C56 C57 SING N N 64 LYC C56 C58 SING N N 65 LYC C57 H571 SING N N 66 LYC C57 H572 SING N N 67 LYC C57 H573 SING N N 68 LYC C58 C59 DOUB N E 69 LYC C58 H58 SING N N 70 LYC C59 C60 SING N N 71 LYC C59 H59 SING N N 72 LYC C60 C61 DOUB N E 73 LYC C60 H60 SING N N 74 LYC C61 C62 SING N N 75 LYC C61 C63 SING N N 76 LYC C62 H621 SING N N 77 LYC C62 H622 SING N N 78 LYC C62 H623 SING N N 79 LYC C63 C64 SING N N 80 LYC C63 H631 SING N N 81 LYC C63 H632 SING N N 82 LYC C64 C65 SING N N 83 LYC C64 H641 SING N N 84 LYC C64 H642 SING N N 85 LYC C65 C66 DOUB N N 86 LYC C65 H65 SING N N 87 LYC C66 C67 SING N N 88 LYC C66 C68 SING N N 89 LYC C67 H671 SING N N 90 LYC C67 H672 SING N N 91 LYC C67 H673 SING N N 92 LYC C68 H681 SING N N 93 LYC C68 H682 SING N N 94 LYC C68 H683 SING N N 95 # # 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 LYC SMILES ACDLabs 10.04 "C(\C=C\C=C(\CC/C=C(\C)C)C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(\C)CC\C=C(/C)C)C)C)C)C" LYC SMILES_CANONICAL CACTVS 3.341 "CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C" LYC SMILES CACTVS 3.341 "CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C" LYC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C)C" LYC SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C" LYC InChI InChI 1.03 "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" LYC InChIKey InChI 1.03 OAIJSZIZWZSQBC-GYZMGTAESA-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 LYC "SYSTEMATIC NAME" ACDLabs 10.04 "psi,psi-carotene" LYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LYC "Create component" 1999-07-08 RCSB LYC "Modify descriptor" 2011-06-04 RCSB ##