SEQ2FUN

BioLiP

PDB CCD ID: JLP
Number of entries in BioLiP: 0
Chemical formula: C14 H21 N3 O4
InChI: InChI=1S/C14H21N3O4/c1-9-13(19)11(10(8-18)6-17-9)7-16-5-3-2-4-12(15)14(20)21/h6-7,12,18-19H,2-5,8,15H2,1H3,(H,20,21)/b16-7+/t12-/m0/s1
InChIKey: HTUZUUIBHXGHPK-QFULYMJESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO)c(C=NCCCC[C@H](N)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO)c(C=NCCCC[CH](N)C(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)CO)/C=N/CCCC[C@@H](C(=O)O)N)O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)CO)C=NCCCCC(C(=O)O)N)O
Name:(2S)-2-azanyl-6-[E-[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methylideneamino]hexanoic acid
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).