PDBx/mmCIF
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Data Category pdbx_fraghub_investigation_fraglib_component

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General

Category name
pdbx_fraghub_investigation_fraglib_component
Required in PDB entries
no
Category group membership
fraghub_group
Used in current PDB entries
No

Category Relationship Diagrams

70
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Category Description 

               The PDBX_FRAGHUB_INVESTIGATION_FRAGLIB_COMPONENT category records information about the fragments
               used in the investigation such as name, molecular weight, and an INCHI descriptor.

Category Example

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loop_
_pdbx_fraghub_investigation_fraglib_component.id
_pdbx_fraghub_investigation_fraglib_component.parent_id
_pdbx_fraghub_investigation_fraglib_component.author_id
_pdbx_fraghub_investigation_fraglib_component.details
_pdbx_fraghub_investigation_fraglib_component.chem_comp_id
_pdbx_fraghub_investigation_fraglib_component.formula
_pdbx_fraghub_investigation_fraglib_component.formula_weight
_pdbx_fraghub_investigation_fraglib_component.inchi_descriptor
_pdbx_fraghub_investigation_fraglib_component.inchikey_descriptor
_pdbx_fraghub_investigation_fraglib_component.authors_smiles
_pdbx_fraghub_investigation_fraglib_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'                                  QDMNNMIOWVJVLY-QMMMGPOBSA-N   ?   ? 
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)'                             JIJVBLCUMDFCFW-UHFFFAOYSA-N   ?   ? 
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)'                                           RGXJDXSOGHNPHB-UHFFFAOYSA-N   ?   ? 
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)'                                           DRGYQBNAVLYUSQ-UHFFFAOYSA-N   ?   ? 
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)'                                                        DLCHCAYDSKIFIN-UHFFFAOYSA-N   ?   ? 
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)'                                      BOUOQESVDURNSB-UHFFFAOYSA-N   ?   ? 
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'                                                       PBAHROBCZQANJL-UHFFFAOYSA-N   ?   ? 
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'  CGPHGPCHVUSFFA-NSHDSACASA-N   ?   ? 
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'                                          CURPBJGJXFWNMF-UHFFFAOYSA-N   ?   ?

Key Data Items

Category Data Items

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