BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7E

Number of entries in BioLiP:

Chemical formula:

C11 H11 I N2 O2

InChI:

InChI=1S/C11H11IN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1

InChIKey:

VOMLUUOHUWEUIZ-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](Cc1c[nH]c2c(I)cccc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc2c(c[nH]c2c(c1)I)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7	c1cc2c(c[nH]c2c(c1)I)CC(C(=O)O)N
CACTVS 3.385	N[C@@H](Cc1c[nH]c2c(I)cccc12)C(O)=O

Name:

(2~{S})-2-azanyl-3-(7-iodanyl-1~{H}-indol-3-yl)propanoic acid

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).