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- ChemComp-U5Y: (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R... -

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Basic information

EntryDatabase: PDB chemical components / ID: U5Y
NameName: (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide

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BIRD information

TypeCyclic peptide / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C39H39FN4O5 / Number of atoms: 88 / Formula weight: 662.749 / Formal charge: 0
Others

6wnk

HCI

M6J

TYR

U5V

Type: non-polymer / PDB classification: HETAIN / Three letter code: U5Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WNK / Subcomponent: HCI, M6J, TYR, U5V
History
Create componentApr 23, 2020
Initial releaseApr 28, 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 12.01C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC(N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc5)cc6)=O
CACTVS 3.385Fc1ccccc1CNC(=O)[CH]2Cc3ccc(Oc4cccc(CCC(=O)N[CH](CC(=O)N5CCC[CH]5c6ccccc6)C(=O)N2)c4)cc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCCN2C(=O)CC3C(=O)NC(Cc4ccc(cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc(CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6ccccc6)C(=O)N2)c4)cc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2CCCN2C(=O)C[C@H]3C(=O)N[C@@H](Cc4ccc(cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F

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InChI

InChI 1.03InChI=1S/C39H39FN4O5/c40-32-13-5-4-11-29(32)25-41-38(47)33-23-27-15-18-30(19-16-27)49-31-12-6-8-26(22-31)17-20-36(45)42-34(39(48)43-33)24-37(46)44-21-7-14-35(44)28-9-2-1-3-10-28/h1-6,8-13,15-16,18-19,22,33-35H,7,14,17,20-21,23-25H2,(H,41,47)(H,42,45)(H,43,48)/t33-,34-,35+/m0/s1

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InChIKey

InChI 1.03GSMYFOQUVZHNEZ-PUPDPRJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
OpenEye OEToolkits 2.0.7(12~{S},15~{S})-~{N}-[(2-fluorophenyl)methyl]-10,13-bis(oxidanylidene)-12-[2-oxidanylidene-2-[(2~{R})-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.1^{3,7}]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide

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PDB entries

Showing all 1 items

PDB-6wnk:
Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome

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