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- ChemComp-FH9: (2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: FH9
NameName: (2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

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Chemical information

Composition
Formula: C21H40N4O4 / Number of atoms: 69 / Formula weight: 412.567 / Formal charge: 0
Others

4uia

Type: non-polymer / PDB classification: HETAIN / Three letter code: FH9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UIA
History
Create componentMar 27, 2015
Initial releaseJun 3, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)CCNC(=O)[CH](CC1CCCCC1)NC(=O)N[CH](CCCCN)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CCNC(=O)C(CC1CCCCC1)NC(=O)NC(CCCCN)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H40N4O4/c1-15(2)11-13-23-19(26)18(14-16-8-4-3-5-9-16)25-21(29)24-17(20(27)28)10-6-7-12-22/h15-18H,3-14,22H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1

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InChIKey

InChI 1.03PNONBGCPQRQQBB-ZWKOTPCHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

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PDB entries

Showing all 1 items

PDB-4uia:
Crystal structure of 3a in complex with tafCPB

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