BioLiP

PDB

BioLiP

PDB CCD ID:

49E

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl N5 O

InChI:

InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m1/s1

InChIKey:

FIUCLBJMUGCQTF-LLVKDONJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCCC4)C
CACTVS 3.385	C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.9.2	CC(c1ccc(cc1)Cl)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2
CACTVS 3.385	C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4

Name:

6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChEMBL:

CHEMBL4644938

ZINC:

ZINC000263620418

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).