BioLiP

PDB

BioLiP

PDB CCD ID:

AK4

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N8 O3 S

InChI:

InChI=1S/C19H17ClN8O3S/c20-11-2-1-3-12(6-11)26-18(31)27-19-22-7-13(32-19)4-5-21-17-16-14(23-10-24-17)8-25-28(16)9-15(29)30/h1-3,6-8,10H,4-5,9H2,(H,29,30)(H,21,23,24)(H2,22,26,27,31)

InChIKey:

WRGKHKVUWQKICT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc1ncc(s1)CCNc3ncnc2c3n(nc2)CC(=O)O)Nc4cccc(Cl)c4
CACTVS 3.341	OC(=O)Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(Cl)c4)nc3)c12
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4CC(=O)O)ncn3

Name:

(7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid

ZINC:

ZINC000058650139

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).