SEQ2FUN

BioLiP

PDB CCD ID: GBC
Number of entries in BioLiP: 2
Chemical formula: C7 H11 N O2
InChI: InChI=1S/C7H11NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,6H,1-3,8H2,(H,9,10)/t6-/m1/s1
InChIKey: ZCGFCFMGAXXBTD-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH]1CCCC(=C1)C(O)=O
CACTVS 3.341N[C@@H]1CCCC(=C1)C(O)=O
ACDLabs 10.04O=C(O)C1=CC(N)CCC1
OpenEye OEToolkits 1.5.0C1CC(C=C(C1)C(=O)O)N
Name:GABACULINE
ChEMBL: CHEMBL1232972
ZINC: ZINC000006761019
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).