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- ChemComp-KFR: methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: KFR
NameName: methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
Synonyms: (2S-3R)-3-Amino-2-Hydroxybutyryl derivative

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Chemical information

Composition
Formula: C28H36N4O7 / Number of atoms: 75 / Formula weight: 540.608 / Formal charge: 0
Others

7zyf

Type: non-polymer / PDB classification: HETAIN / Three letter code: KFR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZYF
History
Create componentMay 25, 2022
Modify aromatic flagMay 28, 2022
Initial releaseJul 20, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385COC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)COc3ccc(O)cc3
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)OC)NC(=O)C(C(COc3ccc(cc3)O)N)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc3ccc(O)cc3
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)OC)NC(=O)[C@H]([C@@H](COc3ccc(cc3)O)N)O

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InChI

InChI 1.06InChI=1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1

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InChIKey

InChI 1.06WXYVFLSKRTUFAE-VZVHPENPSA-N

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PDB entries

Showing all 1 items

PDB-7zyf:
Insulin regulated aminopeptidase (IRAP) in complex with a nanomolar alpha hydroxy beta amino acid based inhibitor.

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