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- BIRD-PRD_000457: INHIBITOR CH2-QLTSNV-Z (SUBSTRATE-ANALOG) -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000457
StatusStatus: REF ONLY
NameINHIBITOR CH2-QLTSNV-Z (SUBSTRATE-ANALOG)

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Cbz-Val-Asn-Ser-Thr-Leu-Gln-CMK (PDB)
Annotation
  • Function: Inhibitor of putative coronavirus NSP2 (3CL-PRO) (TGEV main proteinase) / Info source: PubMed: 12746549
External info
FamilyVNSTLQ-based-chloromethylketone inhibitor

INHIBITOR CH2-QLTSNV-Z (SUBSTRATE-ANALOG)

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Chemical information

Composition
Formula: C36H55ClN8O12 / Formula weight: 827.321
OthersType: peptide-like
History
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 12.01ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)CC(=O)N)CO)C(O)C)CC(C)C)CCC(=O)N
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)[CH](C)O)C(=O)N[CH](CCC(N)=O)C(=O)CCl
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)CCl)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)CCl
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)CCl)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)O

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InChI

InChI 1.03InChI=1S/C36H55ClN8O12/c1-18(2)13-23(31(51)40-22(26(48)15-37)11-12-27(38)49)41-35(55)30(20(5)47)44-33(53)25(16-46)43-32(52)24(14-28(39)50)42-34(54)29(19(3)4)45-36(56)57-17-21-9-7-6-8-10-21/h6-10,18-20,22-25,29-30,46-47H,11-17H2,1-5H3,(H2,38,49)(H2,39,50)(H,40,51)(H,41,55)(H,42,54)(H,43,52)(H,44,53)(H,45,56)

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InChIKey

InChI 1.03YCMUZXDEQGTSQK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-valyl-L-asparaginyl-L-seryl-L-threonyl-N-[(3R)-6-amino-1-chloro-2,6-dioxohexan-3-yl]-L-leucinamide
OpenEye OEToolkits 1.7.6(phenylmethyl) N-[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S)-6-azanyl-1-chloranyl-2,6-bis(oxidanylidene)hexan-3-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1p9u:
Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs

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