BioLiP

PDB

BioLiP

PDB CCD ID:

TOX

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O4

InChI:

InChI=1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/t9-/m0/s1

InChIKey:

STOHYHPMXPRWTJ-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(cn2OO)CC(C(=O)O)N
CACTVS 3.370	N[C@@H](Cc1cn(OO)c2ccccc12)C(O)=O
ACDLabs 12.01	O=C(O)C(N)Cc2c1ccccc1n(OO)c2
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(cn2OO)C[C@@H](C(=O)O)N
CACTVS 3.370	N[CH](Cc1cn(OO)c2ccccc12)C(O)=O

Name:

1-hydroperoxy-L-tryptophan

DrugBank:

DB08638

ZINC:

ZINC000098209458

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).