SEQ2FUN

BioLiP

PDB CCD ID: GBN
Number of entries in BioLiP: 15
Chemical formula: C9 H17 N O2
InChI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
InChIKey: UGJMXCAKCUNAIE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)(CC(=O)O)CN
CACTVS 3.341NCC1(CCCCC1)CC(O)=O
ACDLabs 10.04O=C(O)CC1(CN)CCCCC1
Name:[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID;
GABAPENTIN
ChEMBL: CHEMBL940
DrugBank: DB00996
ZINC: ZINC000000004949
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).