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- ChemComp-L1A: N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L1A
NameName: N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide

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Chemical information

Composition
Formula: C33H50N6O7S2 / Number of atoms: 98 / Formula weight: 706.916 / Formal charge: 0
Others

2g20

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L1A / Model coordinates PDB-ID: 2G20
History
Create componentFeb 27, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(N1CCOCC1)NC(C(=O)NC(C(=O)NC(CC2CC=CCC2)C(O)C(O)CC(C)C)Cc3nc(sc3)N)Cc4ccccc4
CACTVS 3.341CC(C)C[CH](O)[CH](O)[CH](C[CH]1CCC=CC1)NC(=O)[CH](Cc2csc(N)n2)NC(=O)[CH](Cc3ccccc3)N[S](=O)(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC(C)CC(C(C(CC1CCC=CC1)NC(=O)C(Cc2csc(n2)N)NC(=O)C(Cc3ccccc3)NS(=O)(=O)N4CCOCC4)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](O)[C@H](O)[C@@H](C[C@@H]1CCC=CC1)NC(=O)[C@H](Cc2csc(N)n2)NC(=O)[C@H](Cc3ccccc3)N[S](=O)(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@@H]([C@@H](C[C@@H]1CCC=CC1)NC(=O)[C@H](Cc2csc(n2)N)NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)N4CCOCC4)O)O

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InChI

InChI 1.03InChI=1S/C33H50N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h3-5,7-8,11-12,21-23,26-30,38,40-41H,6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t23-,26+,27-,28-,29-,30+/m0/s1

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InChIKey

InChI 1.03NZCOCZHRRKSGSQ-LUFJSDQJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide
OpenEye OEToolkits 1.5.0(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2R,3R,4S)-1-[(1R)-1-cyclohex-3-enyl]-3,4-dihydroxy-6-methyl-heptan-2-yl]amino]-1-oxo-propan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenyl-propanamide

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PDB-2g20:
Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring

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