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BioLiP

PDB CCD ID: KXJ
Number of entries in BioLiP: 2
Chemical formula: C31 H53 N3 O4 S
InChI: InChI=1S/C31H53N3O4S/c1-2-3-4-5-6-7-8-9-10-11-15-21-30(39)32-23-17-16-20-28(34-29(36)22-25-38-26-24-35)31(37)33-27-18-13-12-14-19-27/h12-14,18-19,28,35H,2-11,15-17,20-26H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t28-/m0/s1
InChIKey: IGGXAEJVAQDTLQ-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=S)NCCCC[C@@H](C(=O)Nc1ccccc1)NC(=O)CCOCCO
CACTVS 3.385CCCCCCCCCCCCCC(=S)NCCCC[CH](NC(=O)CCOCCO)C(=O)Nc1ccccc1
ACDLabs 12.01C(Nc1ccccc1)(=O)C(CCCCNC(CCCCCCCCCCCCC)=S)NC(=O)CCOCCO
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=S)NCCCCC(C(=O)Nc1ccccc1)NC(=O)CCOCCO
CACTVS 3.385CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCO)C(=O)Nc1ccccc1
Name:N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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