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- ChemComp-VQD: (3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: VQD
NameName: (3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide

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Chemical information

Composition
Formula: C27H25F2N5O4 / Number of atoms: 63 / Formula weight: 521.515 / Formal charge: 0
Others

7k1d

Type: non-polymer / PDB classification: HETAIN / Three letter code: VQD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K1D
History
Create componentSep 8, 2020
Initial releaseSep 22, 2021
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 12.01c1c5c(ccc1)ccc(CC(CC(=O)NO)n2cc(nn2)C3COCCN3C(=O)c4ccc(c(c4)F)F)c5
CACTVS 3.385ONC(=O)C[CH](Cc1ccc2ccccc2c1)n3cc(nn3)[CH]4COCCN4C(=O)c5ccc(F)c(F)c5
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)CC(CC(=O)NO)n3cc(nn3)C4COCCN4C(=O)c5ccc(c(c5)F)F

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SMILES CANONICAL

CACTVS 3.385ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3cc(nn3)[C@@H]4COCCN4C(=O)c5ccc(F)c(F)c5
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)[C@@H]4COCCN4C(=O)c5ccc(c(c5)F)F

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InChI

InChI 1.03InChI=1S/C27H25F2N5O4/c28-22-8-7-20(13-23(22)29)27(36)33-9-10-38-16-25(33)24-15-34(32-30-24)21(14-26(35)31-37)12-17-5-6-18-3-1-2-4-19(18)11-17/h1-8,11,13,15,21,25,37H,9-10,12,14,16H2,(H,31,35)/t21-,25+/m1/s1

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InChIKey

InChI 1.03DDQJIEMCJUWZNL-BWKNWUBXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide
OpenEye OEToolkits 2.0.7(3~{R})-3-[4-[(3~{R})-4-[3,4-bis(fluoranyl)phenyl]carbonylmorpholin-3-yl]-1,2,3-triazol-1-yl]-4-naphthalen-2-yl-~{N}-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-7k1d:
Crystal structure of human insulin degrading enzyme (IDE) in complex with compound BDM_77291

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