PDBx/mmCIF
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Data Category pdbx_ligscreen_investigation_lib_component

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General

Category name
pdbx_ligscreen_investigation_lib_component
Required in PDB entries
no
Category group membership
ligscreen_group
Used in current PDB entries
No

Category Relationship Diagrams

70
View full category relationship diagram including all dictionary data categories

Category Description 

               The PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT category records information about the chemical compounds
               in the Chemical Library (e.g. fragment), or Chemical Series used in the investigation such as name, 
               molecular weight, an InChI and InChIkey descriptor.

Category Example

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loop_
_pdbx_ligscreen_investigation_lib_component.id
_pdbx_ligscreen_investigation_lib_component.parent_id
_pdbx_ligscreen_investigation_lib_component.name
_pdbx_ligscreen_investigation_lib_component.details
_pdbx_ligscreen_investigation_lib_component.chem_comp_id
_pdbx_ligscreen_investigation_lib_component.formula
_pdbx_ligscreen_investigation_lib_component.formula_weight
_pdbx_ligscreen_investigation_lib_component.inchi_descriptor
_pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software
_pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software_version
_pdbx_ligscreen_investigation_lib_component.inchikey
_pdbx_ligscreen_investigation_lib_component.inchikey_software
_pdbx_ligscreen_investigation_lib_component.inchikey_software_version
_pdbx_ligscreen_investigation_lib_component.isomeric_smiles
_pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software
_pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software_version
_pdbx_ligscreen_investigation_lib_component.cas_identifier
1  1   VT00249  "unbound form"  ?   C9H9NO2      163.2  'InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m0/s1'                                    INCHI  1.03  QDMNNMIOWVJVLY-QMMMGPOBSA-N   INCHI  1.03   ?   ?   ?   ? 
2  1   VT00245  ?               ?   C9H8N2O2S    208.2  'InChI=1S/C9H8N2O2S/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6/h2-4H,1H3,(H,10,11)(H,12,13)'                               INCHI  1.03  JIJVBLCUMDFCFW-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
3  1   VT00220  ?               ?   C6H6F3N3O    193.1  'InChI=1S/C6H6F3N3O/c1-12-3(5(10)13)2-4(11-12)6(7,8)9/h2H,1H3,(H2,10,13)'                                             INCHI  1.03  RGXJDXSOGHNPHB-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
4  1   VT00087  ?               ?   C8H12N4      164.2  'InChI=1S/C8H12N4/c9-7-5-10-6-8(11-7)12-3-1-2-4-12/h5-6H,1-4H2,(H2,9,11)'                                             INCHI  1.03  DRGYQBNAVLYUSQ-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
5  1   VT00225  ?               ?   C5H5F3N2     150.1  'InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)'                                                          INCHI  1.03  DLCHCAYDSKIFIN-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
6  1   VT00162  ?               ?   C12H9N3      195.2  'InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)'                                        INCHI  1.03  BOUOQESVDURNSB-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
7  1   VT00257  ?               ?   C6H10N2O3S   190.2  'InChI=1S/C6H10N2O3S/c1-4-6(5(2)11-8-4)12(9,10)7-3/h7H,1-3H3'                                                         INCHI  1.03  PBAHROBCZQANJL-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
8  1   VT00084  ?               ?   C12H15NO4S   269.3  'InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1'    INCHI  1.03  CGPHGPCHVUSFFA-NSHDSACASA-N   INCHI  1.03   ?   ?   ?   ? 
9  1   VT00190  ?               ?   C10H12N2O    176.2  'InChI=1S/C10H12N2O/c1-8-11-9-4-2-3-5-10(9)12(8)6-7-13/h2-5,13H,6-7H2,1H3'                                            INCHI  1.03  CURPBJGJXFWNMF-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ?

Key Data Items

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