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BioLiP

PDB CCD ID: BUJ
Number of entries in BioLiP: 2
Chemical formula: C23 H46 N2 O3
InChI: InChI=1S/C23H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)24-21(19-23(27)28)20-25(2,3)4/h21H,5-20H2,1-4H3,(H-,24,26,27,28)/t21-/m1/s1
InChIKey: IUBZDMWVMKIBIS-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N[CH](CC([O-])=O)C[N+](C)(C)C
ACDLabs 10.04[O-]C(=O)CC(NC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
Name:(3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate;
(3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate
ChEMBL: CHEMBL1231507
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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