ChemComp-1Z1: N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S...

Basic information

• Entry: Database: PDB chemical components / ID: 1Z1
• Name: Name: N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide

BIRD information

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

Annotation

• Function: Inhibitor of ENDOTHIAPEPSIN, EC: 3.4.23.22EC: Inhibitor of ENDOTHIAPEPSIN, EC: 3.4.23.22 / Info source: PubMed: 8254610

External info

• PubChem: 15018015

Family

statine and statine derivative containing inhibitors

N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1R,2R)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-6-[(methylcarbamothioyl)ammonio]-L-norleucinamide / CP-81,282, MOR-PHE-NLE-CHF-NME / Terlakiren inhibitor CP-80,794

Chemical information

Composition

Formula: C₃₂H₅₇N₇O₆S₂ / Number of atoms: 104 / Formula weight: 699.968 / Formal charge: 0

Others

1epp

MAS

PHE

LMF

STA

DCI

Type: peptide-like / PDB classification: HETAIN / Three letter code: 1Z1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1epp / Model coordinates details: not provided / Subcomponent: MAS, PHE, LMF, STA, DCI

History

Create component	Aug 19, 2008
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

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

Details

SMILES

• ACDLabs 12.01: O=C(NCC(C)CC)CC(O)C(NC(=O)C(NC(=O)C(NS(=O)(=O)N(C)C)Cc1ccccc1)CCCCNC(=S)NC)CC(C)C
• CACTVS 3.370: CC[CH](C)CNC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](CCCCNC(=S)NC)NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)N(C)C
• OpenEye OEToolkits 1.7.0: CCC(C)CNC(=O)CC(C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C)O

SMILES CANONICAL

• CACTVS 3.370: CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N(C)C
• OpenEye OEToolkits 1.7.0: CC[C@H](C)CNC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C)O

InChI

• InChI 1.03: InChI=1S/C32H57N7O6S2/c1-8-23(4)21-35-29(41)20-28(40)26(18-22(2)3)37-30(42)25(16-12-13-17-34-32(46)33-5)36-31(43)27(38-47(44,45)39(6)7)19-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,38,40H,8,12-13,16-21H2,1-7H3,(H,35,41)(H,36,43)(H,37,42)(H2,33,34,46)/t23-,25-,26-,27-,28-/m0/s1

InChIKey

• InChI 1.03: GBPRCFWBWHGSJH-BLVAWXTGSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(3S,4S)-3-hydroxy-6-methyl-1-{[(2S)-2-methylbutyl]amino}-1-oxoheptan-4-yl]-N~6~-(methylcarbamothioyl)-L-lysinamide
• OpenEye OEToolkits 1.7.0: (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenyl-propanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide

PDB entries

Showing all 1 items

PDB-1epp:
ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-130,693 (MAS PHE LYS+MTF STA MBA)