BioLiP

PDB

BioLiP

PDB CCD ID:

4N3

Number of entries in BioLiP:

Chemical formula:

C13 H25 N O3

InChI:

InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1

InChIKey:

SZUMGHGZFKDFPU-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCCCCC(=O)NC(C(C)C)C(=O)O
CACTVS 3.385	CCCCCCCC(=O)N[C@H](C(C)C)C(O)=O
CACTVS 3.385	CCCCCCCC(=O)N[CH](C(C)C)C(O)=O
OpenEye OEToolkits 1.7.6	CCCCCCCC(=O)N[C@H](C(C)C)C(=O)O
ACDLabs 12.01	N(C(C(C)C)C(=O)O)C(=O)CCCCCCC

Name:

N-octanoyl-D-valine

ZINC:

ZINC000102008452

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).