BioLiP

PDB

BioLiP

PDB CCD ID:

LUO

Number of entries in BioLiP:

Chemical formula:

C22 H22 N6 O3

InChI:

InChI=1S/C22H22N6O3/c1-13-6-4-5-7-18(13)28-19-17(12-23-28)21(30)27-22(26-19)24-14(2)20(29)25-15-8-10-16(31-3)11-9-15/h4-12,14H,1-3H3,(H,25,29)(H2,24,26,27,30)/t14-/m0/s1

InChIKey:

VHGPQZWYIWLLDA-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccccc1n2c3c(cn2)C(=O)NC(=N3)N[C@@H](C)C(=O)Nc4ccc(cc4)OC
CACTVS 3.370	COc1ccc(NC(=O)[C@H](C)NC2=Nc3n(ncc3C(=O)N2)c4ccccc4C)cc1
CACTVS 3.370	COc1ccc(NC(=O)[CH](C)NC2=Nc3n(ncc3C(=O)N2)c4ccccc4C)cc1
OpenEye OEToolkits 1.7.6	Cc1ccccc1n2c3c(cn2)C(=O)NC(=N3)NC(C)C(=O)Nc4ccc(cc4)OC
ACDLabs 12.01	O=C(Nc1ccc(OC)cc1)C(NC2=Nc3c(C(=O)N2)cnn3c4ccccc4C)C

Name:

N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide

ZINC:

ZINC000095921160

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).