BioLiP

PDB

BioLiP

PDB CCD ID:

MKD

Number of entries in BioLiP:

Chemical formula:

C9 H19 N O2

InChI:

InChI=1S/C9H19NO2/c1-3-4-5-6-7-9(2,10)8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1

InChIKey:

ZVGFZQSYGLIZHE-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCCC[C@@](C)(C(=O)O)N
CACTVS 3.385	CCCCCC[C](C)(N)C(O)=O
OpenEye OEToolkits 1.7.6	CCCCCCC(C)(C(=O)O)N
CACTVS 3.385	CCCCCC[C@](C)(N)C(O)=O
ACDLabs 12.01	O=C(O)C(N)(CCCCCC)C

Name:

(2S)-2-amino-2-methyloctanoic acid

ZINC:

ZINC000001652266

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).