SEQ2FUN

BioLiP

PDB CCD ID: A1B71
Number of entries in BioLiP: 0
Chemical formula: C12 H23 N O5
InChI: InChI=1S/C12H23NO5/c1-12(2,3)18-11(17)13-7-5-4-6-9(8-14)10(15)16/h9,14H,4-8H2,1-3H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKey: KSKIIYKPZVBNQC-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)NCCCC[CH](CO)C(O)=O
ACDLabs 14.52
OpenEye OEToolkits 3.1.0.0		CC(C)(C)OC(=O)NCCCCC(CO)C(=O)O
OpenEye OEToolkits 3.1.0.0CC(C)(C)OC(=O)NCCCC[C@@H](CO)C(=O)O
CACTVS 3.385CC(C)(C)OC(=O)NCCCC[C@@H](CO)C(O)=O
Name:(2S)-6-[(tert-butoxycarbonyl)amino]-2-(hydroxymethyl)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).