BioLiP

PDB

BioLiP

PDB CCD ID:

NLH

Number of entries in BioLiP:

Chemical formula:

C13 H27 N O4

InChI:

InChI=1S/C13H27NO4/c1-3-5-7-10(12(15)16)9-13(17,18)11(14)8-6-4-2/h10-11,17-18H,3-9,14H2,1-2H3,(H,15,16)/t10-,11+/m1/s1

InChIKey:

XSBUNABCRFGTDE-MNOVXSKESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(CCCC)CC(O)(O)C(N)CCCC
CACTVS 3.341	CCCC[CH](N)C(O)(O)C[CH](CCCC)C(O)=O
OpenEye OEToolkits 1.5.0	CCCC[C@H](CC([C@H](CCCC)N)(O)O)C(=O)O
OpenEye OEToolkits 1.5.0	CCCCC(CC(C(CCCC)N)(O)O)C(=O)O
CACTVS 3.341	CCCC[C@H](N)C(O)(O)C[C@@H](CCCC)C(O)=O

Name:

(2R,5S)-5-amino-2-butyl-4,4-dihydroxynonanoic acid

ZINC:

ZINC000058649948

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).