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- ChemComp-SY2: N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-dia... -

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Basic information

EntryDatabase: PDB chemical components / ID: SY2
NameName: N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine
Synonyms: Syringolin B

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Chemical information

Composition
Formula: C24H41N5O6 / Number of atoms: 76 / Formula weight: 495.612 / Formal charge: 0
Others

3gpj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SY2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GPJ
History
Create componentMar 30, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCCC1)C(C)C)C(C)C)C(C)C
CACTVS 3.341CC(C)[CH]1NC(=O)[CH](CCCCNC(=O)C=C1)NC(=O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C1C=CC(=O)NCCCCC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@@H]/1NC(=O)[C@H](CCCCNC(=O)\C=C/1)NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@H]1C=CC(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H41N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h10-11,13-17,19-20H,7-9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/t16-,17+,19+,20+/m1/s1

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InChIKey

InChI 1.03AIMDTYKFJMYVNG-UMGGQSCQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[(1S)-2-methyl-1-{[(3E,5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S)-1-[[(5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-3gpj:
Crystal structure of the yeast 20S proteasome in complex with syringolin B

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