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- ChemComp-LX0: 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: LX0
NameName: 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine

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Chemical information

Composition
Formula: C24H24N6O2 / Number of atoms: 56 / Formula weight: 428.486 / Formal charge: 0
Others

3hf6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HF6
History
Create componentMay 13, 2009
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(N)Cc4ccc(c1nc(nc(n1)NC(c3cc2ccccc2cc3)C)N)cc4
CACTVS 3.341C[CH](Nc1nc(N)nc(n1)c2ccc(C[CH](N)C(O)=O)cc2)c3ccc4ccccc4c3
OpenEye OEToolkits 1.5.0CC(c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341C[C@@H](Nc1nc(N)nc(n1)c2ccc(C[C@H](N)C(O)=O)cc2)c3ccc4ccccc4c3
OpenEye OEToolkits 1.5.0C[C@H](c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20+/m1/s1

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InChIKey

InChI 1.03UXYOCRLZKBFANG-VLIAUNLRSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine
OpenEye OEToolkits 1.5.0(2S)-2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-3hf6:
Crystal structure of human tryptophan hydroxylase type 1 with bound LP-521834 and FE

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