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- ChemComp-GN9: gallinamide A, bound form -

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Basic information

EntryDatabase: PDB chemical components / ID: GN9
NameName: gallinamide A, bound form
Synonyms: (2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate

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Chemical information

Composition
Formula: C31H54N4O7 / Number of atoms: 96 / Formula weight: 594.783 / Formal charge: 0
Others

7juj

Type: non-polymer / PDB classification: HETAIN / Three letter code: GN9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JUJ
History
Create componentAug 30, 2020
Modify leaving atom flagAug 31, 2020
Modify synonymsMar 13, 2021
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01C(C)C(C)C(C(OC(C(=O)NC(C(=O)NC(CCC(=O)N1C(=O)C=C(OC)C1C)C)CC(C)C)CC(C)C)=O)N(C)C
CACTVS 3.385CC[CH](C)[CH](N(C)C)C(=O)O[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C)CCC(=O)N1[CH](C)C(=CC1=O)OC
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)OC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)CCC(=O)N1C(C(=CC1=O)OC)C)N(C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@@H](C)C(=CC1=O)OC
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@H](C(=CC1=O)OC)C)N(C)C

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InChI

InChI 1.03InChI=1S/C31H54N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h17-23,25,28H,12-16H2,1-11H3,(H,32,38)(H,33,39)/t20-,21-,22-,23-,25-,28-/m0/s1

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InChIKey

InChI 1.03KQLKGAFEYUEPPA-ISUPFBBGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate
OpenEye OEToolkits 2.0.7[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-methyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate

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PDB entries

Showing all 2 items

PDB-7juj:
Cruzain bound to Gallinamide inhibitor

PDB-8cc2:
Cathepsin B1 from Schistosoma mansoni in complex with gallinamide A

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