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- ChemComp-ML4: 4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: ML4
NameName: 4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine
Synonyms: (S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-amino]-pyrazin-2-yl}-phenyl)-propionic acid

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Chemical information

Composition
Formula: C27H26N4O2 / Number of atoms: 59 / Formula weight: 438.521 / Formal charge: 0
Others

3hfb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ML4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HFB
History
Create componentMay 31, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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(O)C(N)Cc4ccc(c1ncc(nc1)NCc2ccccc2c3ccccc3C)cc4
CACTVS 3.341Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(C[CH](N)C(O)=O)cc4
OpenEye OEToolkits 1.5.0Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(cc4)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(C[C@H](N)C(O)=O)cc4
OpenEye OEToolkits 1.5.0Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(cc4)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C27H26N4O2/c1-18-6-2-4-8-22(18)23-9-5-3-7-21(23)15-30-26-17-29-25(16-31-26)20-12-10-19(11-13-20)14-24(28)27(32)33/h2-13,16-17,24H,14-15,28H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1

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InChIKey

InChI 1.03LQRILFQFPLOLRC-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine
OpenEye OEToolkits 1.5.0(2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-3hfb:
Crystal structure of human tryoptophan hydroxylase type 1 with LP-534193

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