BioLiP

PDB

BioLiP

PDB CCD ID:

INC

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O4

InChI:

InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1

InChIKey:

OVUHENJPIUQHLJ-MRVPVSSYSA-N

SMILES:

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

Name:

2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER

DrugBank:

DB07989

ZINC:

ZINC000006706638

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).