BioLiP

PDB

BioLiP

PDB CCD ID:

J56

Number of entries in BioLiP:

Chemical formula:

C18 H16 Br N5 O2 S

InChI:

InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1

InChIKey:

JSZBVXMPHMCOIC-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn3ncc4ccccc34)n1
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cnn2CC(=O)N3CCSC3C(=O)Nc4cccc(n4)Br
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cnn2CC(=O)N3CCS[C@H]3C(=O)Nc4cccc(n4)Br
CACTVS 3.385	Brc1cccc(NC(=O)[CH]2SCCN2C(=O)Cn3ncc4ccccc34)n1
ACDLabs 12.01	O=C(C1SCCN1C(=O)Cn3c2ccccc2cn3)Nc4nc(ccc4)Br

Name:

(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide

ChEMBL:

CHEMBL3924715

ZINC:

ZINC000584905602

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).