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- ChemComp-0ED: N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ED
NameName: N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid (PubChem)
Annotation
  • Function: inhibitor of fibroblast Collagenase, EC: 3.4.24.7EC: inhibitor of fibroblast Collagenase, EC: 3.4.24.7 / Info source: PubMed: 8278810
External info
Familycarboxyalkylamine-based inhibitor

N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide

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Chemical information

Composition
Formula: C33H47N5O7 / Number of atoms: 92 / Formula weight: 625.756 / Formal charge: 0
Others

1cgl

PHQ

ABU

LEU

PHE

EMR

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1cgl / Model coordinates details: not provided / Subcomponent: PHQ, ABU, LEU, PHE, EMR
History
Create componentNov 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(O)C(NC(C(=O)NC(C(=O)NCCN1CCOCC1)Cc2ccccc2)CC(C)C)CCNC(=O)OCc3ccccc3
CACTVS 3.341CC(C)C[CH](N[CH](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2ccccc2)C(=O)NCCN3CCOCC3

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](N[C@@H](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN3CCOCC3

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InChI

InChI 1.03InChI=1S/C33H47N5O7/c1-24(2)21-28(36-27(32(41)42)13-14-35-33(43)45-23-26-11-7-4-8-12-26)31(40)37-29(22-25-9-5-3-6-10-25)30(39)34-15-16-38-17-19-44-20-18-38/h3-12,24,27-29,36H,13-23H2,1-2H3,(H,34,39)(H,35,43)(H,37,40)(H,41,42)/t27-,28+,29+/m1/s1

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InChIKey

InChI 1.03XQSMAYNMHYYWCR-ULNSLHSMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenyl-propan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-4-phenylmethoxycarbonylamino-butanoic acid

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PDB entries

Showing all 1 items

PDB-1cgl:
Structure of the catalytic domain of fibroblast collagenase complexed with an inhibitor

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