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- ChemComp-NOU: (2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: NOU
NameName: (2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid

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Chemical information

Composition
Formula: C9H13N3O2 / Number of atoms: 27 / Formula weight: 195.218 / Formal charge: 0
Others

7ulu

Type: non-polymer / PDB classification: HETAIN / Three letter code: NOU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ULU
History
Create componentApr 7, 2022
Initial releaseAug 30, 2023
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 12.01O=C(O)C(N)CCNc1ccccn1
CACTVS 3.385N[CH](CCNc1ccccn1)C(O)=O
OpenEye OEToolkits 2.0.7c1ccnc(c1)NCCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCNc1ccccn1)C(O)=O
OpenEye OEToolkits 2.0.7c1ccnc(c1)NCC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C9H13N3O2/c10-7(9(13)14)4-6-12-8-3-1-2-5-11-8/h1-3,5,7H,4,6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1

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InChIKey

InChI 1.03QJIQHEBKRNDRHG-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-azanyl-4-(pyridin-2-ylamino)butanoic acid

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PDB entries

Showing all 1 items

PDB-7ulu:
Human DDAH1 soaked with its inhibitor ClPyrAA

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