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- ChemComp-V7K: (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-... -

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Basic information

EntryDatabase: PDB chemical components / ID: V7K
NameName: (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

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Chemical information

Composition
Formula: C16H18N6O9S / Number of atoms: 50 / Formula weight: 470.414 / Formal charge: 0
Others

7obo

Type: non-polymer / PDB classification: HETAIN / Three letter code: V7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OBO
History
Create componentApr 23, 2021
Modify atom idApr 26, 2021
Initial releaseApr 20, 2022
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

CACTVS 3.385N[CH](CCC(=O)N[CH](CSc1ccc(c2nonc12)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1[N+](=O)[O-])non2)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](CSc1ccc(c2nonc12)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1[N+](=O)[O-])non2)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C16H18N6O9S/c17-7(16(27)28)1-4-11(23)19-8(15(26)18-5-12(24)25)6-32-10-3-2-9(22(29)30)13-14(10)21-31-20-13/h2-3,7-8H,1,4-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7-,8-/m0/s1

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InChIKey

InChI 1.03DLEOMDYTCAPLNH-YUMQZZPRSA-N

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PDB entries

Showing all 1 items

PDB-7obo:
GSTF1 from Alopecurus myosuroides

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