SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C12 H11 N5 O

InChI:

InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)

InChIKey:

GGEWEQJWGGJUHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccnc2c1c(c[nH]2)c3ccnc(n3)N
CACTVS 3.341	COc1ccnc2[nH]cc(c3ccnc(N)n3)c12
ACDLabs 10.04	n1ccc(OC)c2c1ncc2c3nc(ncc3)N

Name:

4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

ChEMBL:

DrugBank:

ZINC:

ZINC000016052675

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).