data_9CX
# 
_chem_comp.id                                    9CX 
_chem_comp.name                                  "(3S)-6,8-dihydroxy-3-{[(2R,6S)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-03-14 
_chem_comp.pdbx_modified_date                    2018-06-22 
_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                        292.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9CX 
_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        5ZH5 
_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 
9CX C8  C1  C 0 1 N N N 19.379 -14.676 -22.067 -0.796 -1.121 0.305  C8  9CX 1  
9CX C5  C2  C 0 1 Y N N 17.746 -16.085 -23.285 -2.153 0.948  0.089  C5  9CX 2  
9CX C6  C3  C 0 1 N N N 18.681 -16.337 -24.300 -0.894 1.766  0.213  C6  9CX 3  
9CX C2  C4  C 0 1 Y N N 15.704 -15.780 -21.447 -4.489 -0.555 -0.132 C2  9CX 4  
9CX C4  C5  C 0 1 Y N N 16.518 -16.696 -23.466 -3.357 1.574  -0.070 C4  9CX 5  
9CX C15 C6  C 0 1 N N N 23.066 -14.971 -25.506 4.095  1.700  0.048  C15 9CX 6  
9CX C14 C7  C 0 1 N N N 23.152 -15.365 -26.866 5.319  0.873  -0.357 C14 9CX 7  
9CX C13 C8  C 0 1 N N N 22.378 -14.308 -27.632 5.309  -0.448 0.417  C13 9CX 8  
9CX C12 C9  C 0 1 N N S 20.889 -14.308 -27.329 3.994  -1.183 0.140  C12 9CX 9  
9CX C16 C10 C 0 1 N N N 20.315 -13.104 -28.050 3.901  -1.517 -1.350 C16 9CX 10 
9CX O5  O1  O 0 1 N N N 20.636 -14.178 -25.917 2.896  -0.347 0.511  O5  9CX 11 
9CX C11 C11 C 0 1 N N R 21.549 -14.971 -25.059 2.827  0.882  -0.215 C11 9CX 12 
9CX C10 C12 C 0 1 N N N 21.093 -16.426 -24.828 1.603  1.677  0.244  C10 9CX 13 
9CX C7  C13 C 0 1 N N S 20.075 -16.437 -23.699 0.331  0.916  -0.132 C7  9CX 14 
9CX O3  O2  O 0 1 N N N 20.355 -15.306 -22.820 0.270  -0.337 0.610  O3  9CX 15 
9CX O4  O3  O 0 1 N N N 19.743 -13.715 -21.351 -0.683 -2.324 0.179  O4  9CX 16 
9CX C9  C14 C 0 1 Y N N 18.022 -15.255 -22.160 -2.099 -0.449 0.138  C9  9CX 17 
9CX C3  C15 C 0 1 Y N N 15.498 -16.559 -22.561 -4.528 0.831  -0.182 C3  9CX 18 
9CX O2  O4  O 0 1 N N N 14.343 -17.195 -22.813 -5.717 1.466  -0.340 O2  9CX 19 
9CX C1  C16 C 0 1 Y N N 16.921 -15.136 -21.247 -3.275 -1.204 0.029  C1  9CX 20 
9CX O1  O5  O 0 1 N N N 17.012 -14.401 -20.114 -3.226 -2.558 0.080  O1  9CX 21 
9CX H1  H1  H 0 1 N N N 18.656 -15.516 -25.032 -0.945 2.617  -0.465 H1  9CX 22 
9CX H2  H2  H 0 1 N N N 18.430 -17.283 -24.802 -0.805 2.129  1.237  H2  9CX 23 
9CX H3  H3  H 0 1 N N N 14.913 -15.667 -20.720 -5.402 -1.126 -0.218 H3  9CX 24 
9CX H4  H4  H 0 1 N N N 16.358 -17.299 -24.347 -3.400 2.652  -0.110 H4  9CX 25 
9CX H5  H5  H 0 1 N N N 23.633 -15.677 -24.882 4.156  1.946  1.108  H5  9CX 26 
9CX H6  H6  H 0 1 N N N 23.484 -13.960 -25.389 4.064  2.618  -0.538 H6  9CX 27 
9CX H7  H7  H 0 1 N N N 22.698 -16.357 -27.010 5.283  0.669  -1.428 H7  9CX 28 
9CX H8  H8  H 0 1 N N N 24.201 -15.390 -27.195 6.228  1.428  -0.123 H8  9CX 29 
9CX H9  H9  H 0 1 N N N 22.514 -14.489 -28.708 6.147  -1.066 0.094  H9  9CX 30 
9CX H10 H10 H 0 1 N N N 22.786 -13.320 -27.371 5.395  -0.245 1.485  H10 9CX 31 
9CX H11 H11 H 0 1 N N N 20.432 -15.228 -27.723 3.963  -2.104 0.722  H11 9CX 32 
9CX H12 H12 H 0 1 N N N 19.232 -13.049 -27.868 4.740  -2.154 -1.633 H12 9CX 33 
9CX H13 H13 H 0 1 N N N 20.797 -12.189 -27.676 2.965  -2.040 -1.547 H13 9CX 34 
9CX H14 H14 H 0 1 N N N 20.501 -13.201 -29.130 3.932  -0.596 -1.932 H14 9CX 35 
9CX H15 H15 H 0 1 N N N 21.537 -14.493 -24.068 2.746  0.671  -1.281 H15 9CX 36 
9CX H16 H16 H 0 1 N N N 20.634 -16.821 -25.746 1.641  1.811  1.325  H16 9CX 37 
9CX H17 H17 H 0 1 N N N 21.958 -17.047 -24.554 1.600  2.652  -0.243 H17 9CX 38 
9CX H18 H18 H 0 1 N N N 20.162 -17.381 -23.141 0.336  0.702  -1.201 H18 9CX 39 
9CX H19 H19 H 0 1 N N N 13.725 -17.019 -22.114 -5.960 1.622  -1.263 H19 9CX 40 
9CX H20 H20 H 0 1 N N N 16.188 -14.442 -19.642 -3.111 -2.980 -0.783 H20 9CX 41 
# 
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 
9CX C16 C12 SING N N 1  
9CX C13 C12 SING N N 2  
9CX C13 C14 SING N N 3  
9CX C12 O5  SING N N 4  
9CX C14 C15 SING N N 5  
9CX O5  C11 SING N N 6  
9CX C15 C11 SING N N 7  
9CX C11 C10 SING N N 8  
9CX C10 C7  SING N N 9  
9CX C6  C7  SING N N 10 
9CX C6  C5  SING N N 11 
9CX C7  O3  SING N N 12 
9CX C4  C5  DOUB Y N 13 
9CX C4  C3  SING Y N 14 
9CX C5  C9  SING Y N 15 
9CX O3  C8  SING N N 16 
9CX O2  C3  SING N N 17 
9CX C3  C2  DOUB Y N 18 
9CX C9  C8  SING N N 19 
9CX C9  C1  DOUB Y N 20 
9CX C8  O4  DOUB N N 21 
9CX C2  C1  SING Y N 22 
9CX C1  O1  SING N N 23 
9CX C6  H1  SING N N 24 
9CX C6  H2  SING N N 25 
9CX C2  H3  SING N N 26 
9CX C4  H4  SING N N 27 
9CX C15 H5  SING N N 28 
9CX C15 H6  SING N N 29 
9CX C14 H7  SING N N 30 
9CX C14 H8  SING N N 31 
9CX C13 H9  SING N N 32 
9CX C13 H10 SING N N 33 
9CX C12 H11 SING N N 34 
9CX C16 H12 SING N N 35 
9CX C16 H13 SING N N 36 
9CX C16 H14 SING N N 37 
9CX C11 H15 SING N N 38 
9CX C10 H16 SING N N 39 
9CX C10 H17 SING N N 40 
9CX C7  H18 SING N N 41 
9CX O2  H19 SING N N 42 
9CX O1  H20 SING N N 43 
# 
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 
9CX SMILES           ACDLabs              12.01 "C1(=O)OC(Cc2c1c(cc(c2)O)O)CC3CCCC(O3)C"                                                                                               
9CX InChI            InChI                1.03  "InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13-/m0/s1" 
9CX InChIKey         InChI                1.03  WOMKDMUZNBFXKG-BIMULSAOSA-N                                                                                                            
9CX SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1"                                                                                    
9CX SMILES           CACTVS               3.385 "C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1"                                                                                        
9CX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCC[C@@H](O1)C[C@@H]2Cc3cc(cc(c3C(=O)O2)O)O"                                                                                   
9CX SMILES           "OpenEye OEToolkits" 2.0.6 "CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O"                                                                                                 
# 
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 
9CX "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-6,8-dihydroxy-3-{[(2R,6S)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one"        
9CX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-[[(2~{R},6~{S})-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9CX "Create component" 2018-03-14 RCSB 
9CX "Initial release"  2018-06-27 RCSB 
# 
