BioLiP

PDB

BioLiP

PDB CCD ID:

BTR

Number of entries in BioLiP:

Chemical formula:

C11 H11 Br N2 O2

InChI:

InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1

InChIKey:

OAORYCZPERQARS-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O
CACTVS 3.341	N[CH](Cc1c[nH]c2cc(Br)ccc12)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc2c(cc1Br)[nH]cc2CC(C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)Cc2c1ccc(Br)cc1nc2
OpenEye OEToolkits 1.5.0	c1cc2c(cc1Br)[nH]cc2C[C@@H](C(=O)O)N

Name:

6-BROMO-TRYPTOPHAN

ZINC:

ZINC000002516136

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).