Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003516

Phytochemical name: Isoguvacine

Synonymous chemical names:
isoguvacine

External chemical identifiers:
CID:CID_3765, ChEMBL:CHEMBL39071, ChEBI:CHEBI:34799, ZINC:ZINC000003872953, FDASRS:YTF580771Y, SureChEMBL:SCHEMBL339700

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Chemical structure information

SMILES:
OC(=O)C1=CCNCC1

InChI:
InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)

InChIKey:
KRVDMABBKYMBHG-UHFFFAOYSA-N

DeepSMILES:
OC=O)C=CCNCC6

Functional groups:
CC=C(C(=O)O)C, CNC

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS026104, MSBNK-RIKEN_ReSpect-PS026103, MSBNK-RIKEN_ReSpect-PS026102, MSBNK-RIKEN_ReSpect-PS026106, MSBNK-RIKEN-PR100576, MSBNK-RIKEN-PR010170, MSBNK-RIKEN_ReSpect-PS026101

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCNCC1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Hydropyridines

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 1.424

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Chemical structure download