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- ChemComp-4SL: N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4SL
NameName: N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C27H43N3O4 / Number of atoms: 77 / Formula weight: 473.648 / Formal charge: 0
Others

4zi7

4SJ

TBG

4SF

Type: peptide-like / PDB classification: HETAIN / Three letter code: 4SL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZI7 / Subcomponent: 4SJ, TBG, 4SF
History
Create componentMay 21, 2015
Initial releaseJul 27, 2016
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 12.01c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C)C)/C=C(\C(=O)O)C)C)=O)C(C)(C)C)NC
CACTVS 3.385CN[CH](C(=O)N[CH](C(=O)N(C)[CH](C=C(C)C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
OpenEye OEToolkits 1.9.2CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)c1ccccc1)NC

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SMILES CANONICAL

CACTVS 3.385CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(C)/C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
OpenEye OEToolkits 1.9.2CC(C)[C@@H](/C=C(/C)\C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)c1ccccc1)NC

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InChI

InChI 1.03InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16-/t20-,21-,22-/m1/s1

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InChIKey

InChI 1.03CNTMOLDWXSVYKD-ZUOPOVGWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
OpenEye OEToolkits 1.9.2(Z,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenyl-butanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid

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PDB entries

Showing all 1 items

PDB-4zi7:
CRYSTAL STRUCTURE OF TUBULIN-STATHMIN-TTL-HTI286 COMPLEX

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