SEQ2FUN

BioLiP

PDB CCD ID: PSS
Number of entries in BioLiP: 0
Chemical formula: C17 H24 N2 O3
InChI: InChI=1S/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKey: XGTNRXVUBSVMCM-CABCVRRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCC(C(=O)O)N1CCNC(C1=O)Cc2ccccc2
CACTVS 3.370CCCC[C@H](N1CCN[C@H](Cc2ccccc2)C1=O)C(O)=O
ACDLabs 12.01O=C(O)C(N1C(=O)C(NCC1)Cc2ccccc2)CCCC
CACTVS 3.370CCCC[CH](N1CCN[CH](Cc2ccccc2)C1=O)C(O)=O
OpenEye OEToolkits 1.7.6CCCC[C@@H](C(=O)O)N1CCN[C@@H](C1=O)Cc2ccccc2
Name:(2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]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).