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- ChemComp-L73: N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: L73
NameName: N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide

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Chemical information

Composition
Formula: C30H44N4O4 / Number of atoms: 82 / Formula weight: 524.695 / Formal charge: 0
Others

7u3k

Type: non-polymer / PDB classification: HETAIN / Three letter code: L73 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U3K
History
Create componentFeb 28, 2022
Initial releaseOct 5, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 12.01COc1cc(CC(NC(=O)C(Cc2ccc(cc2)C(C)(C)C)NC(=O)CNCCCC)C(=O)NC)ccc1
CACTVS 3.385CCCCNCC(=O)N[CH](Cc1ccc(cc1)C(C)(C)C)C(=O)N[CH](Cc2cccc(OC)c2)C(=O)NC
OpenEye OEToolkits 2.0.7CCCCNCC(=O)NC(Cc1ccc(cc1)C(C)(C)C)C(=O)NC(Cc2cccc(c2)OC)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CCCCNCC(=O)N[C@H](Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](Cc2cccc(OC)c2)C(=O)NC
OpenEye OEToolkits 2.0.7CCCCNCC(=O)N[C@H](Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](Cc2cccc(c2)OC)C(=O)NC

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InChI

InChI 1.03InChI=1S/C30H44N4O4/c1-7-8-16-32-20-27(35)33-26(18-21-12-14-23(15-13-21)30(2,3)4)29(37)34-25(28(36)31-5)19-22-10-9-11-24(17-22)38-6/h9-15,17,25-26,32H,7-8,16,18-20H2,1-6H3,(H,31,36)(H,33,35)(H,34,37)/t25-,26+/m0/s1

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InChIKey

InChI 1.03VWEUUVZMTLGMMV-IZZNHLLZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide
OpenEye OEToolkits 2.0.7(2~{R})-2-[2-(butylamino)ethanoylamino]-3-(4-~{tert}-butylphenyl)-~{N}-[(2~{S})-3-(3-methoxyphenyl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]propanamide

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PDB entries

Showing all 1 items

PDB-7u3k:
GID4 in complex with compound 89

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