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- ChemComp-OPK: (2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: OPK
NameName: (2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid

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Chemical information

Composition
Formula: C19H28N4O7 / Number of atoms: 58 / Formula weight: 424.448 / Formal charge: 0
Others

6yc9
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: OPK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YC9
History
Create componentMar 26, 2020
Initial releaseMar 9, 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 3.385CC(C)[CH](NC(=O)[CH](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)OCc1ccc(cc1)[N+](=O)[O-])N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)OCc1ccc(cc1)[N+](=O)[O-])N

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InChI

InChI 1.03InChI=1S/C19H28N4O7/c1-12(2)16(18(25)26)22-17(24)15(20)5-3-4-10-21-19(27)30-11-13-6-8-14(9-7-13)23(28)29/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t15-,16-/m0/s1

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InChIKey

InChI 1.03TZRRFQDYTMZNQR-HOTGVXAUSA-N

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PDB entries

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PDB-7q0m:
Crystal structure of the peptide transporter YePEPT-K314A in complex with LZNV at 2.66 A

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