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- ChemComp-H8E: benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: H8E
NameName: benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate

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Chemical information

Composition
Formula: C34H42N6O6 / Number of atoms: 88 / Formula weight: 630.734 / Formal charge: 0
Others

6i9a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H8E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I9A
History
Create componentNov 23, 2018
Modify formulaFeb 26, 2019
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(NC(=O)CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CN(c1ccccc1)NC(=O)CCC(C(=O)NC(CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CN(NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CN(c1ccccc1)NC(=O)CC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C34H42N6O6/c1-40(27-17-9-4-10-18-27)39-30(41)21-20-29(38-34(45)46-24-26-15-7-3-8-16-26)32(43)37-28(19-11-12-22-35)31(42)33(44)36-23-25-13-5-2-6-14-25/h2-10,13-18,28-29H,11-12,19-24,35H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,41)/t28-,29-/m0/s1

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InChIKey

InChI 1.03XDVSKHGOOXWVDB-VMPREFPWSA-N

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PDB entries

Showing all 1 items

PDB-6i9a:
Porphyromonas gingivalis gingipain K (Kgp) in complex with inhibitor KYT-36

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