BioLiP

PDB

BioLiP

PDB CCD ID:

BIL

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O2

InChI:

InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1

InChIKey:

JHEDYGILOIBOTL-NTSWFWBYSA-N

SMILES:

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

Name:

(3R,4S)-3-amino-4-methylhexanoic acid;
(R,S)-beta-3-homoisoleucine

ZINC:

ZINC000000170368

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).