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- ChemComp-8VG: 5-[[(5~{S})-6-[[(1~{S})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VG
NameName: 5-[[(5~{S})-6-[[(1~{S})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(prop-2-ynylamino)ethyl]amino]-6-oxidanylidene-5-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]carbonylamino]hexyl]amino]-5- ...Name: 5-[[(5~{S})-6-[[(1~{S})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(prop-2-ynylamino)ethyl]amino]-6-oxidanylidene-5-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]carbonylamino]hexyl]amino]-5-sulfanylidene-pentanoic acid

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Chemical information

Composition
Formula: C31H33F3N6O6S / Number of atoms: 80 / Formula weight: 674.691 / Formal charge: 0
Others

7x3p

8KT

8QA

D4P

RRA

Type: peptide-like / PDB classification: HETAIN / Three letter code: 8VG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X3P / Subcomponent: 8KT, 8QA, D4P, RRA
History
Create componentMar 9, 2022
Initial releaseSep 6, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385OC(=O)CCCC(=S)NCCCC[CH](NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=O)N[CH](C(=O)NCC#C)c3ccc(O)cc3
OpenEye OEToolkits 2.0.7C#CCNC(=O)C(c1ccc(cc1)O)NC(=O)C(CCCCNC(=S)CCCC(=O)O)NC(=O)c2ccc(cc2)C3(N=N3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCC(=S)NCCCC[C@H](NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=O)N[C@H](C(=O)NCC#C)c3ccc(O)cc3
OpenEye OEToolkits 2.0.7C#CCNC(=O)[C@H](c1ccc(cc1)O)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)c2ccc(cc2)C3(N=N3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C31H33F3N6O6S/c1-2-17-36-29(46)26(19-11-15-22(41)16-12-19)38-28(45)23(6-3-4-18-35-24(47)7-5-8-25(42)43)37-27(44)20-9-13-21(14-10-20)30(39-40-30)31(32,33)34/h1,9-16,23,26,41H,3-8,17-18H2,(H,35,47)(H,36,46)(H,37,44)(H,38,45)(H,42,43)/t23-,26-/m0/s1

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InChIKey

InChI 1.03BSPJSERNTAGWAV-OZXSUGGESA-N

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PDB entries

Showing all 1 items

PDB-7x3p:
Crystal structure of human SIRT5 in complex with diazirine inhibitor 9

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