BioLiP

PDB

BioLiP

PDB CCD ID:

YOW

Number of entries in BioLiP:

Chemical formula:

C21 H23 N7 O2

InChI:

InChI=1S/C21H23N7O2/c29-20(13-30-6-5-17-10-23-27-26-17)28-11-16-9-22-21(25-19(16)12-28)24-18-7-14-3-1-2-4-15(14)8-18/h1-4,9-10,18H,5-8,11-13H2,(H,22,24,25)(H,23,26,27)

InChIKey:

ILOFWCAZDNILKY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CN(C4)C(=O)COCCc5cnn[nH]5
ACDLabs 12.01	O=C(COCCc1cnn[NH]1)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
CACTVS 3.385	O=C(COCCc1[nH]nnc1)N2Cc3cnc(NC4Cc5ccccc5C4)nc3C2

Name:

1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[2-(1H-1,2,3-triazol-5-yl)ethoxy]ethan-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).