SEQ2FUN

BioLiP

PDB CCD ID: IKT
Number of entries in BioLiP: 2
Chemical formula: C11 H21 N O4
InChI: InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKey: NHQUUILSXUJSSP-IUCAKERBSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCC(C(N)C)CC(=O)O
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](CCCCCC(=O)O)CC(=O)O)N
CACTVS 3.341C[C@H](N)[C@@H](CCCCCC(O)=O)CC(O)=O
OpenEye OEToolkits 1.5.0CC(C(CCCCCC(=O)O)CC(=O)O)N
CACTVS 3.341C[CH](N)[CH](CCCCCC(O)=O)CC(O)=O
Name:3-(1-AMINOETHYL)NONANEDIOIC ACID
DrugBank: DB02941
ZINC: ZINC000003870892
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).