BioLiP

PDB

BioLiP

PDB CCD ID:

A84

Number of entries in BioLiP:

Chemical formula:

C22 H25 F N2 O4 S

InChI:

InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-

InChIKey:

CTZLIARLNXSXGL-ALCCZGGFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN(C)CC=Cc1cc(F)ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O
OpenEye OEToolkits 1.5.0	CN(C)C\C=C/c1cc(ccc1S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)F
ACDLabs 10.04	Fc1ccc(c(\C=C/CN(C)C)c1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3
OpenEye OEToolkits 1.5.0	CN(C)CC=Cc1cc(ccc1S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)F
CACTVS 3.341	CN(C)C\C=C/c1cc(F)ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O

Name:

2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

DrugBank:

DB07323

ZINC:

ZINC000014964902

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).