BioLiP

PDB

BioLiP

PDB CCD ID:

E63

Number of entries in BioLiP:

Chemical formula:

C23 H21 N9 O

InChI:

InChI=1S/C23H21N9O/c33-22-16-9-8-15(10-18(16)30-32-22)26-23-24-12-19(25-14-4-2-1-3-5-14)21(28-23)27-20-11-17(29-31-20)13-6-7-13/h1-5,8-13,25H,6-7H2,(H2,30,32,33)(H3,24,26,27,28,29,31)

InChIKey:

IDHDCLHNVFXALQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)Nc2cnc(nc2Nc3cc(n[nH]3)C4CC4)Nc5ccc6c(c5)NNC6=O
ACDLabs 12.01	O=C2c1ccc(cc1NN2)Nc6nc(Nc3cc(nn3)C4CC4)c(Nc5ccccc5)cn6
CACTVS 3.370	O=C1NNc2cc(Nc3ncc(Nc4ccccc4)c(Nc5[nH]nc(c5)C6CC6)n3)ccc12

Name:

6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one

ZINC:

ZINC000071788650

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).