data_RTL
# 
_chem_comp.id                                    RTL 
_chem_comp.name                                  RETINOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 O" 
_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                    2008-10-14 
_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                        286.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RTL 
_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        1AQB 
_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 
RTL C1   C1   C 0 1 N N N 0.507  4.585  -7.709 ? ? ? C1   RTL 1  
RTL C2   C2   C 0 1 N N N 0.780  6.020  -8.208 ? ? ? C2   RTL 2  
RTL C3   C3   C 0 1 N N N -0.086 7.022  -7.465 ? ? ? C3   RTL 3  
RTL C4   C4   C 0 1 N N N -0.682 7.049  -6.069 ? ? ? C4   RTL 4  
RTL C5   C5   C 0 1 N N N -0.603 5.593  -5.622 ? ? ? C5   RTL 5  
RTL C6   C6   C 0 1 N N N -0.146 4.500  -6.320 ? ? ? C6   RTL 6  
RTL C7   C7   C 0 1 N N N -0.288 3.138  -5.805 ? ? ? C7   RTL 7  
RTL C8   C8   C 0 1 N N N -1.467 2.550  -5.517 ? ? ? C8   RTL 8  
RTL C9   C9   C 0 1 N N N -1.531 1.175  -5.043 ? ? ? C9   RTL 9  
RTL C10  C10  C 0 1 N N N -2.732 0.697  -4.592 ? ? ? C10  RTL 10 
RTL C11  C11  C 0 1 N N N -3.071 -0.664 -4.129 ? ? ? C11  RTL 11 
RTL C12  C12  C 0 1 N N N -4.419 -0.846 -4.040 ? ? ? C12  RTL 12 
RTL C13  C13  C 0 1 N N N -5.257 -2.000 -3.734 ? ? ? C13  RTL 13 
RTL C14  C14  C 0 1 N N N -6.485 -2.094 -3.147 ? ? ? C14  RTL 14 
RTL C15  C15  C 0 1 N N N -6.895 -3.403 -2.612 ? ? ? C15  RTL 15 
RTL O1   O1   O 0 1 N N N -7.316 -3.327 -1.315 ? ? ? O1   RTL 16 
RTL C16  C16  C 0 1 N N N 1.944  4.031  -7.690 ? ? ? C16  RTL 17 
RTL C17  C17  C 0 1 N N N -0.274 3.923  -8.847 ? ? ? C17  RTL 18 
RTL C18  C18  C 0 1 N N N -1.516 5.371  -4.416 ? ? ? C18  RTL 19 
RTL C19  C19  C 0 1 N N N -0.216 0.485  -4.685 ? ? ? C19  RTL 20 
RTL C20  C20  C 0 1 N N N -4.209 -3.037 -3.331 ? ? ? C20  RTL 21 
RTL H21  1H2  H 0 1 N N N 1.862  6.281  -8.142 ? ? ? H21  RTL 22 
RTL H22  2H2  H 0 1 N N N 0.653  6.104  -9.312 ? ? ? H22  RTL 23 
RTL H31  1H3  H 0 1 N N N 0.487  7.976  -7.532 ? ? ? H31  RTL 24 
RTL H32  2H3  H 0 1 N N N -0.964 7.169  -8.136 ? ? ? H32  RTL 25 
RTL H41  1H4  H 0 1 N N N -0.197 7.773  -5.373 ? ? ? H41  RTL 26 
RTL H42  2H4  H 0 1 N N N -1.701 7.496  -6.010 ? ? ? H42  RTL 27 
RTL H7   H7   H 0 1 N N N 0.582  2.488  -5.614 ? ? ? H7   RTL 28 
RTL H8   H8   H 0 1 N N N -2.359 3.180  -5.665 ? ? ? H8   RTL 29 
RTL H10  H10  H 0 1 N N N -3.502 1.486  -4.602 ? ? ? H10  RTL 30 
RTL H11  H11  H 0 1 N N N -2.373 -1.478 -3.870 ? ? ? H11  RTL 31 
RTL H12  H12  H 0 1 N N N -4.921 0.112  -4.253 ? ? ? H12  RTL 32 
RTL H14  H14  H 0 1 N N N -7.100 -1.179 -3.107 ? ? ? H14  RTL 33 
RTL H151 1H15 H 0 0 N N N -7.669 -3.876 -3.258 ? ? ? H151 RTL 34 
RTL H152 2H15 H 0 0 N N N -6.081 -4.156 -2.726 ? ? ? H152 RTL 35 
RTL HO1  HO1  H 0 1 N N N -7.580 -4.171 -0.969 ? ? ? HO1  RTL 36 
RTL H161 1H16 H 0 0 N N N 1.746  2.994  -7.329 ? ? ? H161 RTL 37 
RTL H162 2H16 H 0 0 N N N 2.509  4.113  -8.647 ? ? ? H162 RTL 38 
RTL H163 3H16 H 0 0 N N N 2.684  4.619  -7.098 ? ? ? H163 RTL 39 
RTL H171 1H17 H 0 0 N N N -0.471 2.886  -8.486 ? ? ? H171 RTL 40 
RTL H172 2H17 H 0 0 N N N -1.190 4.479  -9.153 ? ? ? H172 RTL 41 
RTL H173 3H17 H 0 0 N N N 0.237  3.970  -9.836 ? ? ? H173 RTL 42 
RTL H181 1H18 H 0 0 N N N -1.458 4.306  -4.089 ? ? ? H181 RTL 43 
RTL H182 2H18 H 0 0 N N N -1.290 6.077  -3.583 ? ? ? H182 RTL 44 
RTL H183 3H18 H 0 0 N N N -2.564 5.690  -4.619 ? ? ? H183 RTL 45 
RTL H191 1H19 H 0 0 N N N -0.265 -0.568 -4.322 ? ? ? H191 RTL 46 
RTL H192 2H19 H 0 0 N N N 0.477  0.541  -5.556 ? ? ? H192 RTL 47 
RTL H193 3H19 H 0 0 N N N 0.333  1.105  -3.938 ? ? ? H193 RTL 48 
RTL H201 1H20 H 0 0 N N N -4.849 -3.919 -3.097 ? ? ? H201 RTL 49 
RTL H202 2H20 H 0 0 N N N -3.405 -3.218 -4.082 ? ? ? H202 RTL 50 
RTL H203 3H20 H 0 0 N N N -3.516 -2.722 -2.516 ? ? ? H203 RTL 51 
# 
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 
RTL C1  C2   SING N N 1  
RTL C1  C6   SING N N 2  
RTL C1  C16  SING N N 3  
RTL C1  C17  SING N N 4  
RTL C2  C3   SING N N 5  
RTL C2  H21  SING N N 6  
RTL C2  H22  SING N N 7  
RTL C3  C4   SING N N 8  
RTL C3  H31  SING N N 9  
RTL C3  H32  SING N N 10 
RTL C4  C5   SING N N 11 
RTL C4  H41  SING N N 12 
RTL C4  H42  SING N N 13 
RTL C5  C6   DOUB N N 14 
RTL C5  C18  SING N N 15 
RTL C6  C7   SING N N 16 
RTL C7  C8   DOUB N E 17 
RTL C7  H7   SING N N 18 
RTL C8  C9   SING N N 19 
RTL C8  H8   SING N N 20 
RTL C9  C10  DOUB N E 21 
RTL C9  C19  SING N N 22 
RTL C10 C11  SING N N 23 
RTL C10 H10  SING N N 24 
RTL C11 C12  DOUB N E 25 
RTL C11 H11  SING N N 26 
RTL C12 C13  SING N N 27 
RTL C12 H12  SING N N 28 
RTL C13 C14  DOUB N E 29 
RTL C13 C20  SING N N 30 
RTL C14 C15  SING N N 31 
RTL C14 H14  SING N N 32 
RTL C15 O1   SING N N 33 
RTL C15 H151 SING N N 34 
RTL C15 H152 SING N N 35 
RTL O1  HO1  SING N N 36 
RTL C16 H161 SING N N 37 
RTL C16 H162 SING N N 38 
RTL C16 H163 SING N N 39 
RTL C17 H171 SING N N 40 
RTL C17 H172 SING N N 41 
RTL C17 H173 SING N N 42 
RTL C18 H181 SING N N 43 
RTL C18 H182 SING N N 44 
RTL C18 H183 SING N N 45 
RTL C19 H191 SING N N 46 
RTL C19 H192 SING N N 47 
RTL C19 H193 SING N N 48 
RTL C20 H201 SING N N 49 
RTL C20 H202 SING N N 50 
RTL C20 H203 SING N N 51 
# 
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 
RTL SMILES           ACDLabs              10.04 OC/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)C)C                                                                                               
RTL InChI            InChI                1.02b InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ 
RTL InChIKey         InChI                1.02b FPIPGXGPPPQFEQ-OVSJKPMPBW                                                                                                               
RTL SMILES_CANONICAL CACTVS               3.341 CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C                                                                                               
RTL SMILES           CACTVS               3.341 CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C                                                                                                    
RTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=CCO)C)\C                                                                                             
RTL SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)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 
RTL "SYSTEMATIC NAME" ACDLabs              10.04 retinol                                                                             
RTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol 
# 
