BioLiP

PDB

BioLiP

PDB CCD ID:

STH

Number of entries in BioLiP:

Chemical formula:

C8 H9 N O2 S

InChI:

InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1

InChIKey:

DVFUKUONLVBBEH-SFYZADRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(SC(O2)N)O
ACDLabs 10.04	O2c1ccccc1C(O)SC2N
CACTVS 3.341	N[CH]1Oc2ccccc2[CH](O)S1
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(S[C@H](O2)N)O
CACTVS 3.341	N[C@H]1Oc2ccccc2[C@H](O)S1

Name:

2-AMINO-4H-1,3-BENZOXATHIIN-4-OL

DrugBank:

DB03972

ZINC:

ZINC000012504068

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).