BioLiP

PDB

BioLiP

PDB CCD ID:

67I

Number of entries in BioLiP:

Chemical formula:

C11 H10 Br2 N2 O2

InChI:

InChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1

InChIKey:

UURVQGNSCUCIQS-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
CACTVS 3.385	N[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)Br)Br
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1c(c[nH]2)CC(C(=O)O)N)Br)Br

Name:

(2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-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).