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- ChemComp-1G5: HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 1G5
NameName: hmb-Val-Ser-Phe(4-nh2ch2)-methyl vinyl sulfone, bound form

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • vinyl sulfone LU122 (PDB)
Annotation
External info
FamilyVinyl sulfone inhibitor with P1 position benzylamine

N3PHE-LEU-LEU-PHE(4-NH2CH2)-METHYL VINYL SULFONE, BOUND FORM / HMB-VAL-SER-PHE(4-NH2CH2)-METHYL VINYL SULFONE, BOUND FORM / N3PHE-PHE(4-NH2CH2)-LEU-PHE(4-NH2CH2)-METHYL VINYL SULFONE, BOUND FORM

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Chemical information

Composition
Formula: C28H40N4O7S / Number of atoms: 80 / Formula weight: 576.705 / Formal charge: 0
Others

4int

PF0

VAL

SER

1G3

Type: peptide-like / PDB classification: ATOMP / Three letter code: 1G5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4INT / Subcomponent: PF0, VAL, SER, 1G3
History
Create componentJan 22, 2013
Initial releaseJan 25, 2013
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)c1cccc(O)c1C)C(C)C)CO)Cc2ccc(cc2)CN
CACTVS 3.370CC(C)[CH](NC(=O)c1cccc(O)c1C)C(=O)N[CH](CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 1.7.6Cc1c(cccc1O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)c1cccc(O)c1C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 1.7.6Cc1c(cccc1O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN

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InChI

InChI 1.03InChI=1S/C28H40N4O7S/c1-17(2)25(32-26(35)22-6-5-7-24(34)18(22)3)28(37)31-23(16-33)27(36)30-21(12-13-40(4,38)39)14-19-8-10-20(15-29)11-9-19/h5-11,17,21,23,25,33-34H,12-16,29H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t21-,23+,25+/m1/s1

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InChIKey

InChI 1.03OCEOTFNCOHQGQA-VTZPFEBOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-hydroxy-2-methylbenzoyl)-L-valyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-yl]-L-serinamide
OpenEye OEToolkits 1.7.6N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-methyl-3-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-4int:
Yeast 20S proteasome in complex with the vinyl sulfone LU122

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