BioLiP

PDB

BioLiP

PDB CCD ID:

F67

Number of entries in BioLiP:

Chemical formula:

C13 H12 N4 O

InChI:

InChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17)/t8-/m1/s1

InChIKey:

OWEDOBFUVPKBNA-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H]1c2cc(ccc2C(=O)N1)Nc3ccncn3
CACTVS 3.385	C[CH]1NC(=O)c2ccc(Nc3ccncn3)cc12
ACDLabs 12.01	O=C1c2c(C(N1)C)cc(cc2)Nc3ccncn3
CACTVS 3.385	C[C@H]1NC(=O)c2ccc(Nc3ccncn3)cc12
OpenEye OEToolkits 2.0.6	CC1c2cc(ccc2C(=O)N1)Nc3ccncn3

Name:

(3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one

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).