BioLiP

PDB

BioLiP

PDB CCD ID:

8IK

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2

InChI:

InChI=1S/C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1

InChIKey:

GDMRVYIFGPMUCG-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2c(C[CH](N)C(O)=O)c[nH]c2c1
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)[nH]cc2CC(C(=O)O)N
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)O)N
CACTVS 3.385	Cc1ccc2c(C[C@H](N)C(O)=O)c[nH]c2c1

Name:

(2S)-2-azanyl-3-(6-methyl-1H-indol-3-yl)propanoic acid

ZINC:

ZINC000000391258

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).