SEQ2FUN

BioLiP

PDB CCD ID: CCE
Number of entries in BioLiP: 11
Chemical formula: C6 H15 N2 O2
InChI: InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCC[N+](C)(C)C)N
CACTVS 3.341C[N+](C)(C)CCOC(N)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOC(=O)N
Name:2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM;
CARBAMYL-CHOLINE
ChEMBL: CHEMBL965
DrugBank: DB00411
ZINC: ZINC000003079342
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).