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- ChemComp-IF4: (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: IF4
NameName: (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid
Synonyms: (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid

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Chemical information

Composition
Formula: C15H12N6O4 / Number of atoms: 37 / Formula weight: 340.294 / Formal charge: 0
Others

7y03

Type: non-polymer / PDB classification: HETAIN / Three letter code: IF4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Y03
History
Create componentJun 28, 2022
Initial releaseDec 21, 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

CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](C(O)=O)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](C(O)=O)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N

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InChI

InChI 1.06InChI=1S/C15H12N6O4/c16-15-20-11-10(13(23)21-15)17-6-8(18-11)12(22)19-9(14(24)25)7-4-2-1-3-5-7/h1-6,9H,(H,19,22)(H,24,25)(H3,16,18,20,21,23)/t9-/m0/s1

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InChIKey

InChI 1.06CKTFFRDVMHUKQB-VIFPVBQESA-N

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PDB entries

Showing all 1 items

PDB-7y03:
Crystal structure of Ricin A chain bound with (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid

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