BioLiP

PDB

BioLiP

PDB CCD ID:

18J

Number of entries in BioLiP:

Chemical formula:

C18 H21 N O3 S

InChI:

InChI=1S/C18H21NO3S/c1-4-23(21,22)19-17-9-7-15(8-10-17)5-6-16-11-13(2)18(20)14(3)12-16/h5-12,19-20H,4H2,1-3H3/b6-5+

InChIKey:

ORNLONLBPQOYPF-AATRIKPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCS(=O)(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C
OpenEye OEToolkits 1.7.6	CCS(=O)(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C
CACTVS 3.370	CC[S](=O)(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2
ACDLabs 12.01	O=S(=O)(Nc1ccc(cc1)\C=C\c2cc(c(O)c(c2)C)C)CC
CACTVS 3.370	CC[S](=O)(=O)Nc1ccc(cc1)C=Cc2cc(C)c(O)c(C)c2

Name:

N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide;
(E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMIDE, bound form

ZINC:

ZINC000095921262

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).