SEQ2FUN

BioLiP

PDB CCD ID: 9NK
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N O3 S
InChI: InChI=1S/C16H21NO3S/c18-15(17-9-5-4-8-14(17)16(19)20)13(11-21)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,21H,4-5,8-11H2,(H,19,20)/t13-,14-/m1/s1
InChIKey: BUVJKPXAJVVXFT-ZIAGYGMSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CS)C(=O)N2CCCCC2C(=O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](CS)C(=O)N2CCCC[C@@H]2C(=O)O
CACTVS 3.385OC(=O)[C@H]1CCCCN1C(=O)[C@@H](CS)Cc2ccccc2
CACTVS 3.385OC(=O)[CH]1CCCCN1C(=O)[CH](CS)Cc2ccccc2
Name:(2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic 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).