data_174
#
_chem_comp.id                                    174
_chem_comp.name                                  "4-CHLORO-BENZOIC ACID"
_chem_comp.type                                  NON-POLYMER
_chem_comp.pdbx_type                             HETAIN
_chem_comp.formula                               "C7 H5 Cl O2"
_chem_comp.mon_nstd_parent_comp_id               ?
_chem_comp.pdbx_synonyms                         ?
_chem_comp.pdbx_formal_charge                    0
_chem_comp.pdbx_initial_date                     2004-05-07
_chem_comp.pdbx_modified_date                    2008-04-29
_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                        156.566
_chem_comp.one_letter_code                       ?
_chem_comp.three_letter_code                     174
_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        1T5D
_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_ordinal
174 CL4 CL4 CL 0 0 N N N -19.787 95.862 18.541 0.032  -0.000 -3.376 1
174 C4  C4  C  0 1 Y N N -19.932 94.201 19.219 0.005  -0.000 -1.640 2
174 C5  C5  C  0 1 Y N N -18.817 93.715 19.901 -1.205 0.000  -0.969 3
174 C6  C6  C  0 1 Y N N -18.847 92.452 20.466 -1.233 0.000  0.409  4
174 C3  C3  C  0 1 Y N N -21.099 93.428 19.089 1.196  -0.000 -0.932 5
174 C2  C2  C  0 1 Y N N -21.127 92.158 19.664 1.182  0.004  0.446  6
174 C1  C1  C  0 1 Y N N -19.996 91.681 20.342 -0.036 -0.000 1.128  7
174 C   C   C  0 1 N N N -19.962 90.330 20.989 -0.059 -0.000 2.605  8
174 O1  O1  O  0 1 N N N -20.968 89.592 20.924 1.097  -0.001 3.296  9
174 O2  O2  O  0 1 N N N -18.919 89.991 21.597 -1.120 0.000  3.196  10
174 H5  H5  H  0 1 N N N -17.907 94.332 19.994 -2.130 0.001  -1.526 11
174 H6  H6  H  0 1 N N N -17.967 92.065 21.008 -2.178 0.000  0.931  12
174 H3  H3  H  0 1 N N N -21.978 93.812 18.545 2.138  -0.001 -1.461 13
174 H2  H2  H  0 1 N N N -22.035 91.537 19.583 2.110  0.003  0.997  14
174 HO1 HO1 H  0 1 N N N -20.946 88.735 21.334 1.082  -0.001 4.263  15
#
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
174 CL4 C4  SING N N 1
174 C4  C5  DOUB Y N 2
174 C4  C3  SING Y N 3
174 C5  C6  SING Y N 4
174 C5  H5  SING N N 5
174 C6  C1  DOUB Y N 6
174 C6  H6  SING N N 7
174 C3  C2  DOUB Y N 8
174 C3  H3  SING N N 9
174 C2  C1  SING Y N 10
174 C2  H2  SING N N 11
174 C1  C   SING N N 12
174 C   O1  SING N N 13
174 C   O2  DOUB N N 14
174 O1  HO1 SING N N 15
#
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
174 SMILES            ACDLabs               10.04  O=C(O)c1ccc(Cl)cc1
174 SMILES_CANONICAL  CACTVS                3.341  OC(=O)c1ccc(Cl)cc1
174 SMILES            CACTVS                3.341  OC(=O)c1ccc(Cl)cc1
174 SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  c1cc(ccc1C(=O)O)Cl
174 SMILES            "OpenEye OEToolkits"  1.5.0  c1cc(ccc1C(=O)O)Cl
174 InChI             InChI                 1.02b  InChI=1/C7H5ClO2/c8-6-
3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H
174 InChIKey          InChI                 1.02b  XRHGYUZYPHTUJZ-BGGKNDAXCA
#
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
174 "SYSTEMATIC NAME" ACDLabs              10.04 "4-chlorobenzoic acid"
174 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-chlorobenzoic acid"
#