BioLiP

PDB

BioLiP

PDB CCD ID:

LID

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl F2 N6

InChI:

InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)

InChIKey:

ZWKOUFZHPNIQSH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCn1c(Nc2ccccc2Cl)nc3cnc(Nc4c(F)cccc4F)nc13
ACDLabs 10.04	Fc1cccc(F)c1Nc2ncc3nc(n(c3n2)CC)Nc4ccccc4Cl
OpenEye OEToolkits 1.5.0	CCn1c2c(cnc(n2)Nc3c(cccc3F)F)nc1Nc4ccccc4Cl

Name:

8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM;
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE

ChEMBL:

CHEMBL425616

DrugBank:

DB08096

ZINC:

ZINC000016052082

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).