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- ChemComp-U0E: N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-B... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: U0E
NameName: N-[[1-[N-acetamidyl]-[1-cyclohexylmethyl-2-hydroxy-4-isopropyl]-but-4-yl]-carbonyl]-glutaminyl-arginyl-amide

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Chemical information

Composition
Formula: C28H52N8O6 / Number of atoms: 94 / Formula weight: 596.762 / Formal charge: 0
Others

1a9m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U0E / Model coordinates PDB-ID: 1A9M
History
Create componentJul 8, 1999
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=C(N)C(NC(=O)C(NC(=O)C(C(C)C)CC(O)C(NC(=O)C)CC1CCCCC1)CCC(=O)N)CCCNC(=[N@H])N
CACTVS 3.341CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(C)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)C(CC(C(CC1CCCCC1)NC(=O)C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C28H52N8O6/c1-16(2)19(15-23(38)22(34-17(3)37)14-18-8-5-4-6-9-18)26(41)36-21(11-12-24(29)39)27(42)35-20(25(30)40)10-7-13-33-28(31)32/h16,18-23,38H,4-15H2,1-3H3,(H2,29,39)(H2,30,40)(H,34,37)(H,35,42)(H,36,41)(H4,31,32,33)/t19-,20-,21-,22-,23-/m0/s1

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InChIKey

InChI 1.03XTOQWMLQBSGKOK-VUBDRERZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-[(2S,4S,5S)-5-(acetylamino)-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoyl]-L-glutaminyl-L-argininamide
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S,4S,5S)-5-acetamido-6-cyclohexyl-4-hydroxy-2-propan-2-yl-hexanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxo-pentan-2-yl]pentanediamide

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PDB entries

Showing all 5 items

PDB-1a9m:
G48H MUTANT OF HIV-1 PROTEASE IN COMPLEX WITH A PEPTIDIC INHIBITOR U-89360E

PDB-1axa:
ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT

PDB-1gnm:
HIV-1 PROTEASE MUTANT WITH VAL 82 REPLACED BY ASP (V82D) COMPLEXED WITH U89360E (INHIBITOR)

PDB-1gnn:
HIV-1 PROTEASE MUTANT WITH VAL 82 REPLACED BY ASN (V82N) COMPLEXED WITH U89360E (INHIBITOR)

PDB-1gno:
HIV-1 PROTEASE (WILD TYPE) COMPLEXED WITH U89360E (INHIBITOR)

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