BioLiP

PDB

BioLiP

PDB CCD ID:

YPD

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl N3 O5 S

InChI:

InChI=1S/C20H14ClN3O5S/c1-12-18(11-23-29-12)19(25)17(10-22)20(26)24-14-4-8-16(9-5-14)30(27,28)15-6-2-13(21)3-7-15/h2-9,11,25H,1H3,(H,24,26)/b19-17-

InChIKey:

CRJGEGMPYMIJCM-ZPHPHTNESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1
CACTVS 3.385	Cc1oncc1C(O)=C(C#N)C(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl)O
OpenEye OEToolkits 2.0.7	Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl)/O
CACTVS 3.385	Cc1oncc1C(/O)=C(C#N)/C(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3

Name:

(2Z)-N-[4-(4-chlorobenzene-1-sulfonyl)phenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide

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).