BioLiP

PDB

BioLiP

PDB CCD ID:

7GF

Number of entries in BioLiP:

Chemical formula:

C13 H13 Br N2 O3 S

InChI:

InChI=1S/C13H13BrN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-8(14)3-5-9/h2-5H,6-7,15H2,1H3/b12-10-

InChIKey:

UEDYOLMWFOHHRV-BENRWUELSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C(/CN)=C/1SCC(=O)N/1c2ccc(Br)cc2
OpenEye OEToolkits 2.0.6	COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2)Br)CN
OpenEye OEToolkits 2.0.6	COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2)Br)/CN
CACTVS 3.385	COC(=O)C(CN)=C1SCC(=O)N1c2ccc(Br)cc2

Name:

methyl (2Z)-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate

ZINC:

ZINC000584905449

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).