BioLiP

PDB

BioLiP

PDB CCD ID:

F8E

Number of entries in BioLiP:

Chemical formula:

C14 H11 Br N4 O2

InChI:

InChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19)

InChIKey:

YHDDNFHODNKNQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COC(=O)c1cc(ccc1Br)Nc2c3cc[nH]c3ncn2
CACTVS 3.370	COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
ACDLabs 12.01	O=C(OC)c1cc(ccc1Br)Nc2ncnc3c2ccn3

Name:

methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate

ChEMBL:

CHEMBL4517951

ZINC:

ZINC000095921299

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).