BioLiP

PDB

BioLiP

PDB CCD ID:

667

Number of entries in BioLiP:

Chemical formula:

C14 H15 N O5 S

InChI:

InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)

InChIKey:

DSLPMJSGSBLWRE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[S](=O)(=O)Oc1ccc2C3=C(CCCCC3)C(=O)Oc2c1
ACDLabs 10.04	O=S(=O)(Oc1cc2OC(=O)C3=C(c2cc1)CCCCC3)N
OpenEye OEToolkits 1.5.0	c1cc2c(cc1OS(=O)(=O)N)OC(=O)C3=C2CCCCC3

Name:

6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRAN-3-O-SULFAMATE

ChEMBL:

CHEMBL286738

DrugBank:

DB02292

ZINC:

ZINC000001549366

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).