BIRD-PRD_000755: BOC ALA ALA PRO PVA

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000755
• Status: Status: REF ONLY
• Name: BOC ALA ALA PRO PVA

BIRD information

• Type: Peptide-like / Inhibitor
• Downloads: Molecular definition / Chemical definition / Family definition

Annotation

• Function: Inhibitor of ALPHA-LYTIC PROTEASE, EC: 3.4.21.12EC: Inhibitor of ALPHA-LYTIC PROTEASE, EC: 3.4.21.12 / Info source: PubMed: 1998685

External info

• PubChem: 42626882

Family

Val-phosphonate containing inhibitor

N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-N-{(1R)-1-[(S)-[(1S)-2-{[(1R)-1-carboxyethyl]amino}-1-methyl-2-oxoethoxy](hyd roxy)phosphoryl]-2-methylpropyl}-L-prolinamide / BOC ALA ALA PRO PVA

Chemical information

Composition

Formula: C₂₀H₃₇N₄O₈P / Formula weight: 492.504

• Others: Type: peptide-like

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(C)C)P(=O)(O)O)C1N(C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C)C)CCC1
• CACTVS 3.370: CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(=O)OC(C)(C)C)[P](O)(O)=O
• OpenEye OEToolkits 1.7.6: CC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)P(=O)(O)O

SMILES CANONICAL

• CACTVS 3.370: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[P](O)(O)=O
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)P(=O)(O)O)NC(=O)OC(C)(C)C

InChI

• InChI 1.03: InChI=1S/C20H37N4O8P/c1-11(2)17(33(29,30)31)23-16(26)14-9-8-10-24(14)18(27)13(4)21-15(25)12(3)22-19(28)32-20(5,6)7/h11-14,17H,8-10H2,1-7H3,(H,21,25)(H,22,28)(H,23,26)(H2,29,30,31)/t12-,13?,14+,17+/m0/s1

InChIKey

• InChI 1.03: YZXGOWCNQJVCKC-XDSKCHBVSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-N-[(1R)-2-methyl-1-phosphonopropyl]-L-prolinamide
• OpenEye OEToolkits 1.7.6: [(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]propyl]phosphonic acid

PDB entries

Showing all 1 items

PDB-1p11:
CRYSTAL STRUCTURES OF ALPHA-LYTIC PROTEASE COMPLEXES WITH IRREVERSIBLY BOUND PHOSPHONATE ESTERS