BioLiP

PDB

BioLiP

PDB CCD ID:

6YJ

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O2

InChI:

InChI=1S/C12H18N2O2/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-5,8,11H,6-7,13-14H2,1H3,(H,15,16)/t8-,11+/m0/s1

InChIKey:

JPGXUEFAQWNCEO-GZMMTYOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	C[C@@H](C[C@H](Cc1ccc(cc1)N)N)C(=O)O
OpenEye OEToolkits 2.0.5	CC(CC(Cc1ccc(cc1)N)N)C(=O)O
CACTVS 3.385	C[CH](C[CH](N)Cc1ccc(N)cc1)C(O)=O
CACTVS 3.385	C[C@@H](C[C@@H](N)Cc1ccc(N)cc1)C(O)=O

Name:

(2~{S},4~{R})-5-(4-aminophenyl)-4-azanyl-2-methyl-pentanoic acid

ZINC:

ZINC000222139957

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).