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- ChemComp-0IU: (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0IU
NameName: (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d
Synonyms: P2-P3 butanediamide renin inhibitor (1)

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C34H53N5O5S / Number of atoms: 98 / Formula weight: 643.88 / Formal charge: 0
Others

1bil

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0IU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1BIL / Model coordinates details: not provided
History
Create componentNov 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listJan 11, 2012
Modify synonymsJun 5, 2020
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=C(N(C)C)CN(C(=O)CC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)Cc2nc(sc2)N)C(c3ccccc3)C
CACTVS 3.352CC(C)C[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC(=O)N(CC(=O)N(C)C)[CH](C)c2ccccc2)Cc3csc(N)n3

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SMILES CANONICAL

CACTVS 3.352CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c2ccccc2)Cc3csc(N)n3

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InChI

InChI 1.03InChI=1S/C34H53N5O5S/c1-22(2)16-29(40)32(43)28(17-24-12-8-6-9-13-24)37-33(44)26(18-27-21-45-34(35)36-27)19-30(41)39(20-31(42)38(4)5)23(3)25-14-10-7-11-15-25/h7,10-11,14-15,21-24,26,28-29,32,40,43H,6,8-9,12-13,16-20H2,1-5H3,(H2,35,36)(H,37,44)/t23-,26+,28-,29-,32+/m0/s1

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InChIKey

InChI 1.03OXJHMLABLLIRCI-MKLHLGAXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
OpenEye OEToolkits 1.6.1(2R)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-6-methyl-heptan-2-yl]-N'-(2-dimethylamino-2-oxo-ethyl)-N'-[(1S)-1-phenylethyl]butanediamide

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PDB entries

Showing all 1 items

PDB-1bil:
CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS

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