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- ChemComp-2NC: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2NC
NameName: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide
Synonyms: p2/NC

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (S)-2-((S)-2-{(S)-2[(2S,3S)-2-((2S,3R)-2-((2S,3R)-2 Acetylamino-3-hydroxy-butrylamino)-3-methyl-pentanoylamino]-hexylamino}-hexanoylamino)-pentanedioic acid 5-amide 1-[((S)-1-caramoyl-4-guanidino-butyl)-amide] (Beilstein)
  • Ac-Thr-Ile-Nle-(CH2NH)NLe-Gln-Arg-NH2 (Beilstein)
  • Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 (Beilstein)
  • AcThrIleNle[NCH2]NleGlnArgNH2 (ChemSpider)
  • L-Argininamide, N-(2-((N-(N-acetyl-L-threonyl)-L-isoleucyl)amino)hexyl)-L-norleucyl-L-glutaminyl-, (S)- (PubChem)
  • L-Argininamide, N-[2-[[N-(N-acetyl-L-threonyl)-L-isoleucyl]amino]hexyl]-L-norleucyl-L-glutaminyl-, (S)- (Scifinder)
  • L-Argininamide, N-acetyl-L-threonyl-L-isoleucyl-L-norleucyl-psi(CH2-NH)-L-norleucyl-L-glutaminyl- (Scifinder)
  • L-Argininamide, N-acetyl-L-threonyl-L-isoleucyl-L-norleucyl-y(CH2-NH)-L-norleucyl-L-glutaminyl (ChemSpider)
  • MVT 101 (Scifinder)
  • MVT-101 (Beilstein, PubChem)
  • N-Acetyl-thr-ile-nle-psi(CH2-NH)-nle-gln-arg.amidenorleucyl-glutaminyl-argininamide (ChemSpider)
  • N-Acetyl-thr-ile-nle-psi(CHE2-NH)-nle-gln-arg. amide (PubChem)
  • N-Acetyl-threonyl-isoleucyl-norleucyl-psi(CH2-NH)-norleucyl-glutaminyl-argininamide (PubChem, ChemSpider)
  • N-acteyl-Thr-Ile-Nle-psi-[CH2N]-Nle-Gln-Arg-NH2 (Beilstein)
  • Peptide Inhibitor p2/NC (PDB)
Annotation
  • Function: Inhibitor of HIV-1 PROTEASE, EC: 3.4.23.16EC: Inhibitor of HIV-1 PROTEASE, EC: 3.4.23.16 / Info source: PubMed: 2686029
  • Function: peptide inhibitor / Info source: PubChem
External info
FamilyMVT-101

N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide

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Chemical information

Composition
Formula: C35H68N11O8 / Number of atoms: 122 / Formula weight: 770.983 / Formal charge: 1
Others

4hvp

ACE

THR

ILE

2A0

GLN

ARG

NH2

1ZD

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2NC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HVP / Model coordinates details: not provided / Subcomponent: ACE, THR, ILE, 2A0, GLN, ARG, NH2 / Replaces: 1ZD
History
Create componentMar 24, 2008
Other modificationNov 18, 2010
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsMar 1, 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 12.01O=C(NC(C(=O)NC(CCCC)CNC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])\\N)CCC(=O)N)CCCC)C(C)CC)C(NC(=O)C)C(O)C
CACTVS 3.385CCCC[CH](CN[CH](CCCC)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)[CH](C)CC
OpenEye OEToolkits 1.7.5CCCCC(CNC(CCCC)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
OpenEye OEToolkits 1.7.5CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/p+1/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1

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InChIKey

InChI 1.03MQPXOVRKKPPKFZ-QYKDHROSSA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide
OpenEye OEToolkits 1.7.0[[[(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]hexyl]amino]hexanoyl]amino]-5-azanyl-5-oxo-pentanoyl]amino]-5-azanyl-5-oxo-pentyl]amino]-azanyl-methylidene]azanium

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