BioLiP

PDB

BioLiP

PDB CCD ID:

JAR

Number of entries in BioLiP:

Chemical formula:

C20 H25 N5 O

InChI:

InChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1

InChIKey:

PUGMRQMXTZPAIZ-RHSMWYFYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H]3C)Cc4ccccc4
OpenEye OEToolkits 1.7.0	C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4
CACTVS 3.352	CC(C)n1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4ccccc4
ACDLabs 11.02	O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc3ccccc3)C4
OpenEye OEToolkits 1.7.0	CC1CN(CC1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4

Name:

6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChEMBL:

CHEMBL572517

ZINC:

ZINC000044713305

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).