BioLiP

PDB

BioLiP

PDB CCD ID:

3RR

Number of entries in BioLiP:

Chemical formula:

C16 H12 Cl2 N4 O

InChI:

InChI=1S/C16H12Cl2N4O/c1-7-10(6-19)14-15(21-8(2)22-16(14)20-7)9-4-13(23-3)12(18)5-11(9)17/h4-5H,1-3H3,(H,20,21,22)

InChIKey:

MCTFCIHBXQNCGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc3c(OC)cc(c1nc(nc2c1c(C#N)c(n2)C)C)c(Cl)c3
OpenEye OEToolkits 1.7.2	Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3Cl)Cl)OC)C#N
CACTVS 3.370	COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]c(C)c(C#N)c23

Name:

4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL1738738

ZINC:

ZINC000066167055

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).