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- ChemComp-LYD: 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: LYD
NameName: 2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-D]pyrimidin-5-yl)-ethyl]-benzoylamino}-3-methyl-butyric acid
Synonyms: LY338529

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Chemical information

Composition
Formula: C20H23N5O4 / Number of atoms: 52 / Formula weight: 397.428 / Formal charge: 0
Others

1jut

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LYD / Model coordinates PDB-ID: 1JUT
History
Create componentSep 5, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / 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(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1

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InChIKey

InChI 1.03MYENGRJSPURSQB-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-valine
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]-3-methyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-1jut:
E. coli Thymidylate Synthase Bound to dUMP and LY338529, A Pyrrolo(2,3-d)pyrimidine-based Antifolate

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