BioLiP

PDB

BioLiP

PDB CCD ID:

I3D

Number of entries in BioLiP:

Chemical formula:

C11 H10 F2 N2 O2

InChI:

InChI=1S/C11H10F2N2O2/c12-7-2-6-5(1-9(14)11(16)17)4-15-10(6)3-8(7)13/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1

InChIKey:

XVUFOZDJRWYJQL-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c2c(cc(c1F)F)[nH]cc2C[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](Cc1c[nH]c2cc(F)c(F)cc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1c2c(cc(c1F)F)[nH]cc2CC(C(=O)O)N
CACTVS 3.385	N[CH](Cc1c[nH]c2cc(F)c(F)cc12)C(O)=O

Name:

5,6-difluoro-tryptophan;
(2S)-2-azanyl-3-[5,6-bis(fluoranyl)-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).