data_E0O
#

_chem_comp.id                                   E0O
_chem_comp.name                                 "2-(4-chloranylphenoxy)-2-methyl-propanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H11 Cl O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       214.646
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E0O
_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       6KYP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
E0O  C10  C1   C   0  1  Y  N  N  63.064  37.450   0.500  -0.991   1.696   0.561  C10   E0O   1  
E0O  C13  C2   C   0  1  Y  N  N  64.397  36.531   2.742  -1.523  -0.835  -0.428  C13   E0O   2  
E0O  C05  C3   C   0  1  N  N  N  65.379  37.237  -1.628   2.351   0.455  -0.274  C05   E0O   3  
E0O  C06  C4   C   0  1  N  N  N  66.123  35.958  -1.240   3.720   1.112  -0.086  C06   E0O   4  
E0O  C07  C5   C   0  1  N  N  N  66.224  37.994  -2.649   2.090   0.237  -1.765  C07   E0O   5  
E0O  C09  C6   C   0  1  Y  N  N  64.447  37.522   0.555   0.052   0.870   0.169  C09   E0O   6  
E0O  C11  C7   C   0  1  Y  N  N  65.113  37.066   1.682  -0.217  -0.397  -0.327  C11   E0O   7  
E0O  C14  C8   C   0  1  Y  N  N  63.015  36.455   2.677  -2.563  -0.010  -0.036  C14   E0O   8  
E0O  C08  C9   C   0  1  N  N  N  64.045  36.884  -2.282   2.330  -0.873   0.439  C08   E0O   9  
E0O  C12  C10  C   0  1  Y  N  N  62.349  36.913   1.555  -2.296   1.255   0.458  C12   E0O  10  
E0O  O02  O1   O   0  1  N  N  N  65.171  38.068  -0.515   1.337   1.303   0.269  O02   E0O  11  
E0O  O03  O2   O   0  1  N  N  N  63.460  35.809  -1.984   3.202  -1.834   0.094  O03   E0O  12  
E0O  O04  O3   O   0  1  N  N  N  63.523  37.675  -3.110   1.529  -1.072   1.321  O04   E0O  13  
E0O  CL1  CL1  CL  0  0  N  N  N  62.086  35.768   4.036  -4.203  -0.562  -0.163  CL01  E0O  14  
E0O  H01  H1   H   0  1  N  N  N  62.542  37.815  -0.372  -0.783   2.681   0.951  H101  E0O  15  
E0O  H31  H2   H   0  1  N  N  N  64.917  36.173   3.619  -1.734  -1.821  -0.814  H131  E0O  16  
E0O  H62  H3   H   0  1  N  N  N  65.529  35.397  -0.503   3.870   1.345   0.968  H062  E0O  17  
E0O  H63  H4   H   0  1  N  N  N  66.277  35.338  -2.135   4.500   0.430  -0.423  H063  E0O  18  
E0O  H61  H5   H   0  1  N  N  N  67.098  36.219  -0.803   3.764   2.031  -0.671  H061  E0O  19  
E0O  H73  H6   H   0  1  N  N  N  67.192  38.260  -2.200   2.734  -0.562  -2.134  H073  E0O  20  
E0O  H71  H7   H   0  1  N  N  N  66.391  37.357  -3.530   1.046  -0.040  -1.915  H071  E0O  21  
E0O  H72  H8   H   0  1  N  N  N  65.697  38.911  -2.953   2.304   1.157  -2.310  H072  E0O  22  
E0O  H11  H9   H   0  1  N  N  N  66.190  37.127   1.734   0.594  -1.041  -0.633  H111  E0O  23  
E0O  H21  H10  H   0  1  N  N  N  61.272  36.851   1.503  -3.109   1.897   0.764  H121  E0O  24  
E0O  H1   H11  H   0  1  N  N  N  62.644  35.747  -2.467   3.150  -2.668   0.580  H1    E0O  25  
#   #
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
E0O  O04  C08  DOUB  N  N   1  
E0O  C07  C05  SING  N  N   2  
E0O  C08  O03  SING  N  N   3  
E0O  C08  C05  SING  N  N   4  
E0O  C05  C06  SING  N  N   5  
E0O  C05  O02  SING  N  N   6  
E0O  O02  C09  SING  N  N   7  
E0O  C10  C09  DOUB  Y  N   8  
E0O  C10  C12  SING  Y  N   9  
E0O  C09  C11  SING  Y  N  10  
E0O  C12  C14  DOUB  Y  N  11  
E0O  C11  C13  DOUB  Y  N  12  
E0O  C14  C13  SING  Y  N  13  
E0O  C14  CL1  SING  N  N  14  
E0O  C10  H01  SING  N  N  15  
E0O  C13  H31  SING  N  N  16  
E0O  C06  H62  SING  N  N  17  
E0O  C06  H63  SING  N  N  18  
E0O  C06  H61  SING  N  N  19  
E0O  C07  H73  SING  N  N  20  
E0O  C07  H71  SING  N  N  21  
E0O  C07  H72  SING  N  N  22  
E0O  C11  H11  SING  N  N  23  
E0O  C12  H21  SING  N  N  24  
E0O  O03  H1   SING  N  N  25  
#   #
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
E0O  InChI             InChI                 1.03   "InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)"  
E0O  InChIKey          InChI                 1.03   TXCGAZHTZHNUAI-UHFFFAOYSA-N  
E0O  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(Oc1ccc(Cl)cc1)C(O)=O"  
E0O  SMILES            CACTVS                3.385  "CC(C)(Oc1ccc(Cl)cc1)C(O)=O"  
E0O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C(=O)O)Oc1ccc(cc1)Cl"  
E0O  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C(=O)O)Oc1ccc(cc1)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          E0O
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "2-(4-chloranylphenoxy)-2-methyl-propanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
E0O  "Create component"  2019-09-30  PDBJ  
E0O  "Initial release"   2020-11-11  RCSB  
##
