BioLiP

PDB

BioLiP

PDB CCD ID:

DUK

Number of entries in BioLiP:

Chemical formula:

C14 H12 Cl N5 O2 S

InChI:

InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)/t7-/m1/s1

InChIKey:

NASYEGAVCTZSDO-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O
ACDLabs 12.01	O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl)ncc2C(N3)=O
OpenEye OEToolkits 2.0.6	CC(C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1
CACTVS 3.385	C[C@@H](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O

Name:

(2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide

ZINC:

ZINC000012789069

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).