BioLiP

PDB

BioLiP

PDB CCD ID:

J55

Number of entries in BioLiP:

Chemical formula:

C18 H16 Br N7 O3 S

InChI:

InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1

InChIKey:

AOOWOKALXAVACG-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(nc(c1)Br)NC(=O)[C@H]2N(CCS2)C(=O)Cn3c4c(cccn4)c(n3)C(=O)N
CACTVS 3.385	NC(=O)c1nn(CC(=O)N2CCS[CH]2C(=O)Nc3cccc(Br)n3)c4ncccc14
OpenEye OEToolkits 2.0.6	c1cc(nc(c1)Br)NC(=O)C2N(CCS2)C(=O)Cn3c4c(cccn4)c(n3)C(=O)N
CACTVS 3.385	NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc3cccc(Br)n3)c4ncccc14
ACDLabs 12.01	O=C(C1SCCN1C(Cn3c2ncccc2c(n3)C(N)=O)=O)Nc4nc(ccc4)Br

Name:

1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

ChEMBL:

CHEMBL3890777

ZINC:

ZINC000584905600

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).