BioLiP

PDB

BioLiP

PDB CCD ID:

5BV

Number of entries in BioLiP:

Chemical formula:

C12 H23 N O4

InChI:

InChI=1S/C12H23NO4/c1-3-4-5-6-7-10(9(2)12(15)16)17-11(14)8-13/h9-10H,3-8,13H2,1-2H3,(H,15,16)/t9-,10-/m1/s1

InChIKey:

UBRONVWKPIWEHT-NXEZZACHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC[CH](OC(=O)CN)[CH](C)C(O)=O
OpenEye OEToolkits 1.9.2	CCCCCCC(C(C)C(=O)O)OC(=O)CN
CACTVS 3.385	CCCCCC[C@@H](OC(=O)CN)[C@@H](C)C(O)=O
ACDLabs 12.01	O=C(OC(C(C)C(=O)O)CCCCCC)CN
OpenEye OEToolkits 1.9.2	CCCCCC[C@H]([C@@H](C)C(=O)O)OC(=O)CN

Name:

(2R,3R)-3-(glycyloxy)-2-methylnonanoic acid

ZINC:

ZINC000584904933

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).