SEQ2FUN

BioLiP

PDB CCD ID: A1AU6
Number of entries in BioLiP: 6
Chemical formula: C16 H30 N2 O6
InChI: InChI=1S/C16H30N2O6/c1-4-5-14(22)17-13(9-21)16(24)18-12(6-10(2)3)15(23)11(7-19)8-20/h10-13,19-21H,4-9H2,1-3H3,(H,17,22)(H,18,24)/t12-,13-/m0/s1
InChIKey: BLSDXMAVUOSXGC-STQMWFEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO
OpenEye OEToolkits 2.0.7CCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)C(CO)CO
ACDLabs 12.01O=C(NC(CC(C)C)C(=O)C(CO)CO)C(NC(=O)CCC)CO
CACTVS 3.385CCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)C(CO)CO
Name:N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide
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).