data_FAM_000327
#
_pdbx_reference_molecule_family.family_prd_id   FAM_000327
_pdbx_reference_molecule_family.name            SAQUINAVIR
_pdbx_reference_molecule_family.release_status  REL
_pdbx_reference_molecule_family.replaces        ?
_pdbx_reference_molecule_family.replaced_by     ?
#
loop_
_pdbx_reference_molecule_list.family_prd_id
_pdbx_reference_molecule_list.prd_id
FAM_000327   PRD_000454  
#
loop_
_pdbx_reference_molecule_synonyms.family_prd_id
_pdbx_reference_molecule_synonyms.prd_id
_pdbx_reference_molecule_synonyms.ordinal
_pdbx_reference_molecule_synonyms.source
_pdbx_reference_molecule_synonyms.name
FAM_000327   PRD_000454   1     PDB          Fortovase
FAM_000327   PRD_000454   2     Scifinder    "Butanediamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2S)-"
FAM_000327   PRD_000454   3     Scifinder    "Butanediamide, N1-[3-[3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, [3S-[2[1R*(R*),2S*],3alpha,4alpha beta,8alpha beta]]-"
FAM_000327   PRD_000454   4     Scifinder    "(S)-N-[(alphaS)-alpha-[(1R)-2-[(3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl] phenethyl]-2-quinaldamidosuccinamide"
FAM_000327   PRD_000454   5     Scifinder    Fortovase
FAM_000327   PRD_000454   6     Scifinder    "Ro 31-8959"
FAM_000327   PRD_000454   7     Scifinder    Saquinavir
FAM_000327   PRD_000454   8     Scifinder    "Sch 52852"
FAM_000327   PRD_000454   9     Scifinder    Sequinavir
FAM_000327   PRD_000454   10    Merck        "2S)-N1[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-Dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]butanediamide"
FAM_000327   PRD_000454   11    Merck        "(S)-N-[(alphaS)-alpha-[(1R)-2-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl] phenethyl]-2-quinaldamido succinamide"
FAM_000327   PRD_000454   12    Merck        "N-tert-butyldecahydro-2-[2(R)-hydroxy-4-phenyl-3(S)-[[N-(2-quinolylcarbonyl)-L-asparaginyl]amino]butyl](4aS,8aS)-isoquinoline-3(S)-carboxamide"
FAM_000327   PRD_000454   13    Merck        Ro-31-8959
FAM_000327   PRD_000454   14    Beilstein    "Ro 31-8959/000"
FAM_000327   PRD_000454   15    Beilstein    "Ro 31-8959"
FAM_000327   PRD_000454   16    Beilstein    Ro-31-8959
FAM_000327   PRD_000454   17    Beilstein    saquinavir
FAM_000327   PRD_000454   18    Beilstein    Fortovase
FAM_000327   PRD_000454   19    Beilstein    Ro31-8959
FAM_000327   PRD_000454   20    Beilstein    Ro318959
FAM_000327   PRD_000454   21    Beilstein    "(S)-N%1&-[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-2-[(quinoline-2-carbonyl)-amino]-succinamide"
FAM_000327   PRD_000454   22    KEGG         Saquinavir
FAM_000327   PRD_000454   23    KEGG         Fortovase
FAM_000327   PRD_000454   24    DrugBank     SQV
FAM_000327   PRD_000454   25    DrugBank     "Saquinavir Mesylate"
FAM_000327   PRD_000454   26    DrugBank     saquinavir
FAM_000327   PRD_000454   27    DrugBank     Fortovase
FAM_000327   PRD_000454   28    DrugBank     Invirase
FAM_000327   PRD_000454   29    DrugBank     ROC
FAM_000327   PRD_000454   30    PubChem      Fortovase
FAM_000327   PRD_000454   31    PubChem      Saquinavir
FAM_000327   PRD_000454   32    ChemSpider   "(2S)-N~1~ -{(1S,2R)-1-Benzyl-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octah ydroisochinolin-2(1H)-yl]-2-hydroxypropyl}-2-[(chinolin-2-ylcar bonyl)amino]butandiamid"
FAM_000327   PRD_000454   33    ChemSpider   "(2S)-N~1~ -{(1S,2R)-1-benzyl-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octah ydroisoquinolin-2(1H)-yl]-2-hydroxypropyl}-2-[(quinolin-2-ylcar bonyl)amino]butanediamide"
FAM_000327   PRD_000454   34    ChemSpider   "(2S)-N~1~ -{(1S,2R)-1-benzyl-3-[(3S,4aS,8aS)-3-[(1,1-dimthylthyl)carbam oyl]octahydroisoquinolin-2(1H)-yl]-2-hydroxypropyl}-2-[(quinol in-2-ylcarbonyl)amino]butanediamide"
FAM_000327   PRD_000454   35    ChemSpider   "(S)-N-[(a S)-a-[(1R)-2-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydro-2(1 H)-isoquinolyl]-1-hydroxyethyl]phenethyl]-2-quinaldamidosuccina midecarbonyl)amino]butanediamide"
FAM_000327   PRD_000454   36    ChemSpider   "[3S-[2[1R *(R*),2S*],3a,4ab,8ab]]-N1[3-[3-[[(1,1-Dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoqu inolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcar bonyl)amino]butanediamide"
FAM_000327   PRD_000454   37    ChemSpider   "Butanediamide, N1-((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmeth yl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (2S)-e"
FAM_000327   PRD_000454   38    ChemSpider   "L-aspartamide, N~1~-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amin o]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-N~2~-(2-quinolinylcarbonyl)-)-, (2S)-e"
FAM_000327   PRD_000454   39    ChemSpider   "N~1~-{(1S ,2R)-1-benzyl-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-2-hydroxypropyl}-N~2~-(quinolin-2-ylcarbon yl)-L-aspartamide-(2-quinolinylcarbonyl)-)-, (2S)-e"
FAM_000327   PRD_000454   40    ChemSpider   "N-tert-Bu tyldecahydro-2-[2(R)-hydroxy-4-phenyl-3(S)-[[N-(2-quinolylcarbonyl)-L-asparaginyl]amino]butyl](4aS,8aS)-isoquinoline-3(S)-carboxamidespartamide-(2-quinolinylcarbonyl)-)-, (2S)-e"
FAM_000327   PRD_000454   41    ChemBank     "(S)-N-[(alphaS)-alpha-[(1R)-2-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl] phenethyl]-2-quinaldamidosuccinamide"
FAM_000327   PRD_000454   42    ChemBank     "(S)-N-[(alphaS)-alpha-[(1R)-2-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl] phenethyl]-2-quinaldamidosuccinamide monomethanesulfonate (salt)"
FAM_000327   PRD_000454   43    ChemBank     "butanediamide,N1-[3-[3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-,[3S-[2[1R*(R*) ,2S*],3alpha,4abeta,8abeta]]-"
FAM_000327   PRD_000454   44    ChemBank     "butanediamide,N1-[3-[3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-,[3S-[2[1R*(R*),2S*],3alpha,4abeta,8abeta]]-, monomethanesulfonate (salt)"
FAM_000327   PRD_000454   45    ChemBank     "N~1~-{(1R,2R)-1-benzyl-3-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-2-hydroxypropyl}-N~2~-(quinolin-2-ylcarbonyl)-D-aspartamide"
FAM_000327   PRD_000454   46    ChemBank     "N~1~-{1-benzyl-3-[3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-2-hydroxypropyl}-N~2~-(quinolin-2-ylcarbonyl)aspartamide"
FAM_000327   PRD_000454   47    ChemBank     saquinavir
FAM_000327   PRD_000454   48    ChemBank     "saquinavir mesilate"
FAM_000327   PRD_000454   49    ChemBank     "saquinavir mesylate"
FAM_000327   PRD_000454   50    ChemBank     Invirase
FAM_000327   PRD_000454   51    eMolecules   SAQUINAVIR
FAM_000327   PRD_000454   52    eMolecules   Saquinavir
FAM_000327   PRD_000454   53    eMolecules   "Saquinavir, Mesylate"
FAM_000327   PRD_000454   54    eMolecules   Saquinavir-d9
FAM_000327   PRD_000454   55    eMolecules   saquinavir
#
loop_
_pdbx_reference_molecule_annotation.family_prd_id
_pdbx_reference_molecule_annotation.prd_id
_pdbx_reference_molecule_annotation.ordinal
_pdbx_reference_molecule_annotation.source
_pdbx_reference_molecule_annotation.type
_pdbx_reference_molecule_annotation.text
FAM_000327   PRD_000454   1     PMID:1956054         Function                  "Inhibitor of HIV-1 PROTEASE, EC: 3.4.23.16"
FAM_000327   PRD_000454   2     KEGG                 Function                  "Antiviral activity [HIV protease inhibitor]"
FAM_000327   PRD_000454   3     DrugBank             Function                  "protease inhibitor with activity against Human Immunodeficiency Virus Type 1 (HIV-1)"
FAM_000327   PRD_000454   4     Wikipedia            Function                  "antiretroviral drug used in HIV therapy. It falls in the protease inhibitor class."
FAM_000327   PRD_000454   5     DrugBank             Function                  "An HIV protease inhibitor which acts as an analog of an HIV protease cleavage site. It is a highly specific inhibitor of HIV-1 and HIV-2 proteases. (Description, from PubChem)"
FAM_000327   PRD_000454   6     DrugBank             "pharmacological action"  "Saquinavir is a protease inhibitor with activity against Human Immunodeficiency Virus Type 1 (HIV-1). Protease inhibitors block the part of HIV called protease. HIV-1 protease is an enzyme required for the proteolytic cleavage of the viral polyprotein precursors into the individual functional proteins found in infectious HIV-1. Saquinavir binds to the protease active site and inhibits the activity of the enzyme. This inhibition prevents cleavage of the viral polyproteins resulting in the formation of immature non-infectious viral particles. Protease inhibitors are almost always used in combination with at least two other anti-HIV drugs. (Pharmacodynamics)"
FAM_000327   PRD_000454   7     DrugBank             "Mechanism of action"     "Saquinavir inhibits the HIV viral proteinase enzyme which prevents cleavage of the gag-pol polyprotein, resulting in noninfectious, immature viral particles. (Mechanism of action)"
#
loop_
_pdbx_reference_molecule_features.family_prd_id
_pdbx_reference_molecule_features.prd_id
_pdbx_reference_molecule_features.ordinal
_pdbx_reference_molecule_features.source_ordinal
_pdbx_reference_molecule_features.source
_pdbx_reference_molecule_features.type
_pdbx_reference_molecule_features.value
FAM_000327   PRD_000454   1     1     MeSH                   MeSH_Unique_ID            D019258
FAM_000327   PRD_000454   2     1     Merck                  External_reference_ID     14:8369
FAM_000327   PRD_000454   3     1     Beilstein              External_reference_ID     5469491
FAM_000327   PRD_000454   4     1     KEGG                   KEGG_Compound_ID          C07243
FAM_000327   PRD_000454   5     1     KEGG                   KEGG_Drug_ID              D00429
FAM_000327   PRD_000454   6     1     DrugBank               External_reference_ID     DB01232
FAM_000327   PRD_000454   7     1     ATC                    External_reference_ID     J05AE01
FAM_000327   PRD_000454   8     1     PubChem                External_reference_ID     7847495
FAM_000327   PRD_000454   9     1     ChemSpider             External_reference_ID     390016
FAM_000327   PRD_000454   10    1     ChemDB                 External_reference_ID     6047394
FAM_000327   PRD_000454   11    1     ChemBank               External_reference_ID     3069863
FAM_000327   PRD_000454   12    1     CAS                    External_reference_ID     127779-20-8
FAM_000327   PRD_000454   13    1     MeSH                   MeSH_TreeNumber           D03.438.531.770
FAM_000327   PRD_000454   14    2     MeSH                   MeSH_TreeNumber           D03.438.810.900
FAM_000327   PRD_000454   15    1     Wikipedia              URL                       http://en.wikipedia.org/wiki/Saquinavir
FAM_000327   PRD_000454   16    1     Wikipedia              Image                     http://upload.wikimedia.org/wikipedia/commons/2/2e/Saquinavir.svg
FAM_000327   PRD_000454   17    2     PubChem                External_reference_ID     441243
FAM_000327   PRD_000454   18    1     BIDD                   External_reference_ID     BIDD:GT0323
FAM_000327   PRD_000454   19    2     BIDD                   External_reference_ID     BIDD:PXR0010
FAM_000327   PRD_000454   20    1     BindingDB              External_reference_ID     519
FAM_000327   PRD_000454   21    1     ChEBI                  External_reference_ID     117169
FAM_000327   PRD_000454   22    1     LeadScope              External_reference_ID     LS-187081
FAM_000327   PRD_000454   23    1     MolPort                External_reference_ID     MolPort-000-883-824
FAM_000327   PRD_000454   24    1     "AIDS Treatment Data Network" URL                       http://www.atdn.org/simple/saqu.html
FAM_000327   PRD_000454   25    1     MedlinePlus            URL                       http://www.nlm.nih.gov/medlineplus/druginfo/meds/a696001.html
FAM_000327   PRD_000454   26    1     Aids.Org               URL                       http://www.aids.org/Factsheets/443-Saquinavir-Fortovase-Invirase.html
#
loop_
_pdbx_family_prd_audit.family_prd_id
_pdbx_family_prd_audit.date
_pdbx_family_prd_audit.processing_site
_pdbx_family_prd_audit.action_type
FAM_000327	2012-02-08	RCSB	"Create family"	
FAM_000327	2013-10-16	RCSB	"Initial release"	
#
