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- ChemComp-INP: 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4... -

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Basic information

EntryDatabase: PDB chemical components / ID: INP
NameName: 4-[[N-[(phenylmethoxy)carbonyl]-/nl/N-leucyl]amino]-1[(2S)-2-[[[4-(pyridinylmethoxy)carbonyl]amino]-4-methylpent/nyl]-3-pyrrolidinone/N
Synonyms: PYRROLIDINONE

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Chemical information

Composition
Formula: C31H43N5O6 / Number of atoms: 85 / Formula weight: 581.703 / Formal charge: 0
Others

1au4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: INP / Model coordinates PDB-ID: 1AU4
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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 10.04O=C(OCc1ccncc1)NC(C(=O)NC3C(=O)CN(CC(NC(=O)OCc2ccccc2)CC(C)C)C3)CC(C)C
CACTVS 3.341CC(C)C[CH](CN1C[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)CC(CN1CC(C(=O)C1)NC(=O)C(CC(C)C)NC(=O)OCc2ccncc2)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@@H](CN1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C[N@]1C[C@H](C(=O)C1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27+/m0/s1

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InChIKey

InChI 1.03YCGCXDDZHQMZQY-GMQQYTKMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(3R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentyl]-4-oxopyrrolidin-3-yl}-N~2~-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2S)-4-methyl-1-[(1S,3R)-3-[[(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxo-pyrrolidin-1-yl]pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1au4:
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR

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